9-[4-[5-ethenyl-6-ethyl-6-methyl-7-(2-methyl-4-phenylphenyl)-6aH-benzimidazolo[1,2-a]quinolin-5-yl]butyl]-8-[4-[8-ethenyl-8-ethyl-9-methyl-11-(2-methyl-4-phenylphenyl)-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaen-9-yl]butyl]-9-methyl-11-(2-methyl-4-phenylphenyl)-8-prop-2-enyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene

C103H103N9 — CID 129305084

About 9-[4-[5-ethenyl-6-ethyl-6-methyl-7-(2-methyl-4-phenylphenyl)-6aH-benzimidazolo[1,2-a]quinolin-5-yl]butyl]-8-[4-[8-ethenyl-8-ethyl-9-methyl-11-(2-methyl-4-phenylphenyl)-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaen-9-yl]butyl]-9-methyl-11-(2-methyl-4-phenylphenyl)-8-prop-2-enyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene

9-[4-[5-ethenyl-6-ethyl-6-methyl-7-(2-methyl-4-phenylphenyl)-6aH-benzimidazolo[1,2-a]quinolin-5-yl]butyl]-8-[4-[8-ethenyl-8-ethyl-9-methyl-11-(2-methyl-4-phenylphenyl)-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaen-9-yl]butyl]-9-methyl-11-(2-methyl-4-phenylphenyl)-8-prop-2-enyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene (PubChem CID 129305084) has the molecular formula C103H103N9 and a molecular weight of 1467.02 g/mol. Its IUPAC name is 9-[4-[5-ethenyl-6-ethyl-6-methyl-7-(2-methyl-4-phenylphenyl)-6aH-benzimidazolo[1,2-a]quinolin-5-yl]butyl]-8-[4-[8-ethenyl-8-ethyl-9-methyl-11-(2-methyl-4-phenylphenyl)-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaen-9-yl]butyl]-9-methyl-11-(2-methyl-4-phenylphenyl)-8-prop-2-enyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene.

Molecular Properties

• Compound Name: 9-[4-[5-ethenyl-6-ethyl-6-methyl-7-(2-methyl-4-phenylphenyl)-6aH-benzimidazolo[1,2-a]quinolin-5-yl]butyl]-8-[4-[8-ethenyl-8-ethyl-9-methyl-11-(2-methyl-4-phenylphenyl)-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaen-9-yl]butyl]-9-methyl-11-(2-methyl-4-phenylphenyl)-8-prop-2-enyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene
• PubChem CID: 129305084
• Molecular Formula: C103H103N9
• Molecular Weight: 1467.02 g/mol
• Exact Mass: 1465.83
• IUPAC Name: 9-[4-[5-ethenyl-6-ethyl-6-methyl-7-(2-methyl-4-phenylphenyl)-6aH-benzimidazolo[1,2-a]quinolin-5-yl]butyl]-8-[4-[8-ethenyl-8-ethyl-9-methyl-11-(2-methyl-4-phenylphenyl)-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaen-9-yl]butyl]-9-methyl-11-(2-methyl-4-phenylphenyl)-8-prop-2-enyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene
• SMILES: C=CCC1(CCCCC2(C)C3N(c4ccc(-c5ccccc5)cc4C)c4cccnc4N3c3ccccc3C2(C=C)CC)c2ccccc2N2c3nccnc3N(c3ccc(-c4ccccc4)cc3C)C2C1(C)CCCCC1(C=C)c2ccccc2N2c3ccccc3N(c3ccc(-c4ccccc4)cc3C)C2C1(C)CC
• InChI: InChI=1S/C103H103N9/c1-12-60-103(64-37-35-61-99(10)96-108(84-58-55-78(69-72(84)7)75-41-22-18-23-42-75)91-53-38-65-104-92(91)111(96)87-49-30-26-45-80(87)101(99,14-3)15-4)82-47-28-31-50-88(82)112-94-93(105-66-67-106-94)110(85-59-56-79(70-73(85)8)76-43-24-19-25-44-76)97(112)100(103,11)62-34-36-63-102(16-5)81-46-27-29-48-86(81)109-90-52-33-32-51-89(90)107(95(109)98(102,9)13-2)83-57-54-77(68-71(83)6)74-39-20-17-21-40-74/h12,14,16-33,38-59,65-70,95-97H,1,3,5,13,15,34-37,60-64H2,2,4,6-11H3
• InChIKey: AGARJMQQUSBKBV-UHFFFAOYSA-N
• XLogP: 26.71
• TPSA: 58.11 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1467.02
LogP ≤ 5	26.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[4-[5-ethenyl-6-ethyl-6-methyl-7-(2-methyl-4-phenylphenyl)-6aH-benzimidazolo[1,2-a]quinolin-5-yl]butyl]-8-[4-[8-ethenyl-8-ethyl-9-methyl-11-(2-methyl-4-phenylphenyl)-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaen-9-yl]butyl]-9-methyl-11-(2-methyl-4-phenylphenyl)-8-prop-2-enyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene?

The IUPAC name of 9-[4-[5-ethenyl-6-ethyl-6-methyl-7-(2-methyl-4-phenylphenyl)-6aH-benzimidazolo[1,2-a]quinolin-5-yl]butyl]-8-[4-[8-ethenyl-8-ethyl-9-methyl-11-(2-methyl-4-phenylphenyl)-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaen-9-yl]butyl]-9-methyl-11-(2-methyl-4-phenylphenyl)-8-prop-2-enyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene (CID 129305084) is 9-[4-[5-ethenyl-6-ethyl-6-methyl-7-(2-methyl-4-phenylphenyl)-6aH-benzimidazolo[1,2-a]quinolin-5-yl]butyl]-8-[4-[8-ethenyl-8-ethyl-9-methyl-11-(2-methyl-4-phenylphenyl)-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaen-9-yl]butyl]-9-methyl-11-(2-methyl-4-phenylphenyl)-8-prop-2-enyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene.

What is the SMILES notation for 9-[4-[5-ethenyl-6-ethyl-6-methyl-7-(2-methyl-4-phenylphenyl)-6aH-benzimidazolo[1,2-a]quinolin-5-yl]butyl]-8-[4-[8-ethenyl-8-ethyl-9-methyl-11-(2-methyl-4-phenylphenyl)-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaen-9-yl]butyl]-9-methyl-11-(2-methyl-4-phenylphenyl)-8-prop-2-enyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene?

The canonical SMILES for 9-[4-[5-ethenyl-6-ethyl-6-methyl-7-(2-methyl-4-phenylphenyl)-6aH-benzimidazolo[1,2-a]quinolin-5-yl]butyl]-8-[4-[8-ethenyl-8-ethyl-9-methyl-11-(2-methyl-4-phenylphenyl)-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaen-9-yl]butyl]-9-methyl-11-(2-methyl-4-phenylphenyl)-8-prop-2-enyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene is C=CCC1(CCCCC2(C)C3N(c4ccc(-c5ccccc5)cc4C)c4cccnc4N3c3ccccc3C2(C=C)CC)c2ccccc2N2c3nccnc3N(c3ccc(-c4ccccc4)cc3C)C2C1(C)CCCCC1(C=C)c2ccccc2N2c3ccccc3N(c3ccc(-c4ccccc4)cc3C)C2C1(C)CC.

What is the InChIKey of 9-[4-[5-ethenyl-6-ethyl-6-methyl-7-(2-methyl-4-phenylphenyl)-6aH-benzimidazolo[1,2-a]quinolin-5-yl]butyl]-8-[4-[8-ethenyl-8-ethyl-9-methyl-11-(2-methyl-4-phenylphenyl)-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaen-9-yl]butyl]-9-methyl-11-(2-methyl-4-phenylphenyl)-8-prop-2-enyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene?

The InChIKey is AGARJMQQUSBKBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C103H103N9/c1-12-60-103(64-37-35-61-99(10)96-108(84-58-55-78(69-72(84)7)75-41-22-18-23-42-75)91-53-38-65-104-92(91)111(96)87-49-30-26-45-80(87)101(99,14-3)15-4)82-47-28-31-50-88(82)112-94-93(105-66-67-106-94)110(85-59-56-79(70-73(85)8)76-43-24-19-25-44-76)97(112)100(103,11)62-34-36-63-102(16-5)81-46-27-29-48-86(81)109-90-52-33-32-51-89(90)107(95(109)98(102,9)13-2)83-57-54-77(68-71(83)6)74-39-20-17-21-40-74/h12,14,16-33,38-59,65-70,95-97H,1,3,5,13,15,34-37,60-64H2,2,4,6-11H3.

What are the key properties of 9-[4-[5-ethenyl-6-ethyl-6-methyl-7-(2-methyl-4-phenylphenyl)-6aH-benzimidazolo[1,2-a]quinolin-5-yl]butyl]-8-[4-[8-ethenyl-8-ethyl-9-methyl-11-(2-methyl-4-phenylphenyl)-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaen-9-yl]butyl]-9-methyl-11-(2-methyl-4-phenylphenyl)-8-prop-2-enyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene?

9-[4-[5-ethenyl-6-ethyl-6-methyl-7-(2-methyl-4-phenylphenyl)-6aH-benzimidazolo[1,2-a]quinolin-5-yl]butyl]-8-[4-[8-ethenyl-8-ethyl-9-methyl-11-(2-methyl-4-phenylphenyl)-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaen-9-yl]butyl]-9-methyl-11-(2-methyl-4-phenylphenyl)-8-prop-2-enyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene has a molecular weight of 1467.02 g/mol, XLogP of 26.71, 22 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[5-ethenyl-6-ethyl-6-methyl-7-(2-methyl-4-phenylphenyl)-6aH-benzimidazolo[1,2-a]quinolin-5-yl]butyl]-8-[4-[8-ethenyl-8-ethyl-9-methyl-11-(2-methyl-4-phenylphenyl)-1,11,16-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12(17),13,15-hexaen-9-yl]butyl]-9-methyl-11-(2-methyl-4-phenylphenyl)-8-prop-2-enyl-1,11,13,16-tetrazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,12,14,16-hexaene is sourced from PubChem (CID 129305084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).