9-[3-[3-[2,6-bis(2,6-dimethyl-4-pyridinyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-6-(4-tert-butyl-2-pyridinyl)-1,6-diazaoctacyclo[19.10.1.02,14.05,13.07,12.015,20.025,32.026,31]dotriaconta-2(14),3,5(13),7(12),8,10,15,17,19,21,23,25(32),26,28,30-pentadecaene

C72H57N7O — CID 171576325

About 9-[3-[3-[2,6-bis(2,6-dimethyl-4-pyridinyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-6-(4-tert-butyl-2-pyridinyl)-1,6-diazaoctacyclo[19.10.1.02,14.05,13.07,12.015,20.025,32.026,31]dotriaconta-2(14),3,5(13),7(12),8,10,15,17,19,21,23,25(32),26,28,30-pentadecaene

9-[3-[3-[2,6-bis(2,6-dimethyl-4-pyridinyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-6-(4-tert-butyl-2-pyridinyl)-1,6-diazaoctacyclo[19.10.1.02,14.05,13.07,12.015,20.025,32.026,31]dotriaconta-2(14),3,5(13),7(12),8,10,15,17,19,21,23,25(32),26,28,30-pentadecaene (PubChem CID 171576325) has the molecular formula C72H57N7O and a molecular weight of 1036.30 g/mol. Its IUPAC name is 9-[3-[3-[2,6-bis(2,6-dimethyl-4-pyridinyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-6-(4-tert-butyl-2-pyridinyl)-1,6-diazaoctacyclo[19.10.1.02,14.05,13.07,12.015,20.025,32.026,31]dotriaconta-2(14),3,5(13),7(12),8,10,15,17,19,21,23,25(32),26,28,30-pentadecaene.

Molecular Properties

• Compound Name: 9-[3-[3-[2,6-bis(2,6-dimethyl-4-pyridinyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-6-(4-tert-butyl-2-pyridinyl)-1,6-diazaoctacyclo[19.10.1.02,14.05,13.07,12.015,20.025,32.026,31]dotriaconta-2(14),3,5(13),7(12),8,10,15,17,19,21,23,25(32),26,28,30-pentadecaene
• PubChem CID: 171576325
• Molecular Formula: C72H57N7O
• Molecular Weight: 1036.30 g/mol
• Exact Mass: 1035.46
• IUPAC Name: 9-[3-[3-[2,6-bis(2,6-dimethyl-4-pyridinyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-6-(4-tert-butyl-2-pyridinyl)-1,6-diazaoctacyclo[19.10.1.02,14.05,13.07,12.015,20.025,32.026,31]dotriaconta-2(14),3,5(13),7(12),8,10,15,17,19,21,23,25(32),26,28,30-pentadecaene
• SMILES: Cc1cc(-c2cccc(-c3cc(C)nc(C)c3)c2N2CN(c3cccc(Oc4ccc5c6c7c(ccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)-n4c5ccccc5c5cccc(c54)-c4ccccc4-7)c3)c3ccccc32)cc(C)n1
• InChI: InChI=1S/C72H57N7O/c1-43-35-47(36-44(2)74-43)53-22-15-23-54(48-37-45(3)75-46(4)38-48)70(53)77-42-76(62-27-12-13-28-63(62)77)50-17-14-18-51(40-50)80-52-29-30-60-66(41-52)78(67-39-49(33-34-73-67)72(5,6)7)64-31-32-65-68(69(60)64)57-21-9-8-19-55(57)58-24-16-25-59-56-20-10-11-26-61(56)79(65)71(58)59/h8-41H,42H2,1-7H3
• InChIKey: ZWFZQEFAXJXTOT-UHFFFAOYSA-N
• XLogP: 18.62
• TPSA: 64.24 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1036.30
LogP ≤ 5	18.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 9-[3-[3-[2,6-bis(2,6-dimethyl-4-pyridinyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-6-(4-tert-butyl-2-pyridinyl)-1,6-diazaoctacyclo[19.10.1.02,14.05,13.07,12.015,20.025,32.026,31]dotriaconta-2(14),3,5(13),7(12),8,10,15,17,19,21,23,25(32),26,28,30-pentadecaene?

The IUPAC name of 9-[3-[3-[2,6-bis(2,6-dimethyl-4-pyridinyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-6-(4-tert-butyl-2-pyridinyl)-1,6-diazaoctacyclo[19.10.1.02,14.05,13.07,12.015,20.025,32.026,31]dotriaconta-2(14),3,5(13),7(12),8,10,15,17,19,21,23,25(32),26,28,30-pentadecaene (CID 171576325) is 9-[3-[3-[2,6-bis(2,6-dimethyl-4-pyridinyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-6-(4-tert-butyl-2-pyridinyl)-1,6-diazaoctacyclo[19.10.1.02,14.05,13.07,12.015,20.025,32.026,31]dotriaconta-2(14),3,5(13),7(12),8,10,15,17,19,21,23,25(32),26,28,30-pentadecaene.

What is the SMILES notation for 9-[3-[3-[2,6-bis(2,6-dimethyl-4-pyridinyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-6-(4-tert-butyl-2-pyridinyl)-1,6-diazaoctacyclo[19.10.1.02,14.05,13.07,12.015,20.025,32.026,31]dotriaconta-2(14),3,5(13),7(12),8,10,15,17,19,21,23,25(32),26,28,30-pentadecaene?

The canonical SMILES for 9-[3-[3-[2,6-bis(2,6-dimethyl-4-pyridinyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-6-(4-tert-butyl-2-pyridinyl)-1,6-diazaoctacyclo[19.10.1.02,14.05,13.07,12.015,20.025,32.026,31]dotriaconta-2(14),3,5(13),7(12),8,10,15,17,19,21,23,25(32),26,28,30-pentadecaene is Cc1cc(-c2cccc(-c3cc(C)nc(C)c3)c2N2CN(c3cccc(Oc4ccc5c6c7c(ccc6n(-c6cc(C(C)(C)C)ccn6)c5c4)-n4c5ccccc5c5cccc(c54)-c4ccccc4-7)c3)c3ccccc32)cc(C)n1.

What is the InChIKey of 9-[3-[3-[2,6-bis(2,6-dimethyl-4-pyridinyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-6-(4-tert-butyl-2-pyridinyl)-1,6-diazaoctacyclo[19.10.1.02,14.05,13.07,12.015,20.025,32.026,31]dotriaconta-2(14),3,5(13),7(12),8,10,15,17,19,21,23,25(32),26,28,30-pentadecaene?

The InChIKey is ZWFZQEFAXJXTOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H57N7O/c1-43-35-47(36-44(2)74-43)53-22-15-23-54(48-37-45(3)75-46(4)38-48)70(53)77-42-76(62-27-12-13-28-63(62)77)50-17-14-18-51(40-50)80-52-29-30-60-66(41-52)78(67-39-49(33-34-73-67)72(5,6)7)64-31-32-65-68(69(60)64)57-21-9-8-19-55(57)58-24-16-25-59-56-20-10-11-26-61(56)79(65)71(58)59/h8-41H,42H2,1-7H3.

What are the key properties of 9-[3-[3-[2,6-bis(2,6-dimethyl-4-pyridinyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-6-(4-tert-butyl-2-pyridinyl)-1,6-diazaoctacyclo[19.10.1.02,14.05,13.07,12.015,20.025,32.026,31]dotriaconta-2(14),3,5(13),7(12),8,10,15,17,19,21,23,25(32),26,28,30-pentadecaene?

9-[3-[3-[2,6-bis(2,6-dimethyl-4-pyridinyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-6-(4-tert-butyl-2-pyridinyl)-1,6-diazaoctacyclo[19.10.1.02,14.05,13.07,12.015,20.025,32.026,31]dotriaconta-2(14),3,5(13),7(12),8,10,15,17,19,21,23,25(32),26,28,30-pentadecaene has a molecular weight of 1036.30 g/mol, XLogP of 18.62, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-[3-[2,6-bis(2,6-dimethyl-4-pyridinyl)phenyl]-2H-benzimidazol-1-yl]phenoxy]-6-(4-tert-butyl-2-pyridinyl)-1,6-diazaoctacyclo[19.10.1.02,14.05,13.07,12.015,20.025,32.026,31]dotriaconta-2(14),3,5(13),7(12),8,10,15,17,19,21,23,25(32),26,28,30-pentadecaene is sourced from PubChem (CID 171576325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).