Structural Information

Molecular Formula

C₇₆H₆₈B₁₀₀N₄O₃₆

SMILES

[B]1[B][B]C([B]1)[B]B(C2[B][B][B][B]2)C(=O)OC(CO[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)COOC(=O)B([B]C4[B][B][B][B]4)C5[B][B][B][B]5)OOC(=O)B([B]C6[B][B][B][B]6)C7[B][B][B][B]7)OOC(=O)B([B]C8[B][B][B][B]8)C9[B][B][B][B]9)OOC(=O)B([B]C1[B][B][B][B]1)C1[B][B][B][B]1)C1=C(C2=CC3=C(C(=C(N3)C=C3C(=C(C(=N3)C=C3C(=C(C(=N3)C=C1N2)C)CCC(=O)O)CCC(=O)O)C)C)C(CO[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)COOC(=O)B([B]C1[B][B][B][B]1)C1[B][B][B][B]1)OOC(=O)B([B]C1[B][B][B][B]1)C1[B][B][B][B]1)OOC(=O)B([B]C1[B][B][B][B]1)C1[B][B][B][B]1)OOC(=O)B([B]C1[B][B][B][B]1)C1[B][B][B][B]1)OC(=O)B([B]C1[B][B][B][B]1)C1[B][B][B][B]1)C

InChI

InChI=1S/C76H68B100N4O36/c1-17-21(5-7-35(181)182)27-12-28-22(6-8-36(183)184)18(2)24(178-28)10-29-38(32(202-68(186)168(58-99-149-150-100-58)118-48-79-129-130-80-48)14-196-46-44(208-216-76(194)176(66-115-165-166-116-66)126-56-95-145-146-96-56)42(206-214-74(192)174(64-111-161-162-112-64)124-54-91-141-142-92-54)40(204-212-72(190)172(62-107-157-158-108-62)122-52-87-137-138-88-52)34(200-46)16-198-210-70(188)170(60-103-153-154-104-60)120-50-83-133-134-84-50)20(4)26(180-29)11-30-37(19(3)25(179-30)9-23(17)177-27)31(201-67(185)167(57-97-147-148-98-57)117-47-77-127-128-78-47)13-195-45-43(207-215-75(193)175(65-113-163-164-114-65)125-55-93-143-144-94-55)41(205-213-73(191)173(63-109-159-160-110-63)123-53-89-139-140-90-53)39(203-211-71(189)171(61-105-155-156-106-61)121-51-85-135-136-86-51)33(199-45)15-197-209-69(187)169(59-101-151-152-102-59)119-49-81-131-132-82-49/h9-12,31-34,39-66,179-180H,5-8,13-16H2,1-4H3,(H,181,182)(H,183,184)/t31?,32?,33-,34-,39-,40-,41+,42+,43+,44+,45-,46-/m1/s1

InChIKey

CRNPWBCUOVPOIE-MRBVJWAUSA-N

Compound name

None

Related CIDs

• CID 25081541