7-[3-(22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaen-21-yl)phenyl]-9,9-dimethylfluorene-2-carbonitrile;6-[3-(22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaen-21-yl)phenyl]-9-phenylcarbazole-3-carbonitrile;21-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene

C131H81N9 — CID 159617545

About 7-[3-(22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaen-21-yl)phenyl]-9,9-dimethylfluorene-2-carbonitrile;6-[3-(22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaen-21-yl)phenyl]-9-phenylcarbazole-3-carbonitrile;21-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene

7-[3-(22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaen-21-yl)phenyl]-9,9-dimethylfluorene-2-carbonitrile;6-[3-(22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaen-21-yl)phenyl]-9-phenylcarbazole-3-carbonitrile;21-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene (PubChem CID 159617545) has the molecular formula C131H81N9 and a molecular weight of 1781.15 g/mol. Its IUPAC name is 7-[3-(22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaen-21-yl)phenyl]-9,9-dimethylfluorene-2-carbonitrile;6-[3-(22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaen-21-yl)phenyl]-9-phenylcarbazole-3-carbonitrile;21-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene.

Molecular Properties

• Compound Name: 7-[3-(22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaen-21-yl)phenyl]-9,9-dimethylfluorene-2-carbonitrile;6-[3-(22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaen-21-yl)phenyl]-9-phenylcarbazole-3-carbonitrile;21-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
• PubChem CID: 159617545
• Molecular Formula: C131H81N9
• Molecular Weight: 1781.15 g/mol
• Exact Mass: 1779.66
• IUPAC Name: 7-[3-(22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaen-21-yl)phenyl]-9,9-dimethylfluorene-2-carbonitrile;6-[3-(22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaen-21-yl)phenyl]-9-phenylcarbazole-3-carbonitrile;21-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
• SMILES: CC1(C)c2cc(C#N)ccc2-c2ccc(-c3cccc(-c4nc5c6ccccc6c6ccccc6c5c5ccccc45)c3)cc21.N#Cc1ccc2c(c1)c1cc(-c3cccc(-c4nc5c6ccccc6c6ccccc6c5c5ccccc45)c3)ccc1n2-c1ccccc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4nc5c6ccccc6c6ccccc6c5c5ccccc45)cc3)n2)cc1
• InChI: InChI=1S/C46H27N3.C43H28N2.C42H26N4/c47-28-29-21-23-42-40(25-29)41-27-31(22-24-43(41)49(42)33-13-2-1-3-14-33)30-11-10-12-32(26-30)45-39-20-9-7-18-37(39)44-36-17-6-4-15-34(36)35-16-5-8-19-38(35)46(44)48-45;1-43(2)38-22-26(25-44)18-20-32(38)33-21-19-28(24-39(33)43)27-10-9-11-29(23-27)41-37-17-8-6-15-35(37)40-34-14-5-3-12-30(34)31-13-4-7-16-36(31)42(40)45-41;1-3-13-28(14-4-1)40-44-41(29-15-5-2-6-16-29)46-42(45-40)30-25-23-27(24-26-30)38-36-22-12-10-20-34(36)37-33-19-9-7-17-31(33)32-18-8-11-21-35(32)39(37)43-38/h1-27H;3-24H,1-2H3;1-26H
• InChIKey: MNLXDDLWPDTKDM-UHFFFAOYSA-N
• XLogP: 33.75
• TPSA: 129.85 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1781.15
LogP ≤ 5	33.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[3-(22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaen-21-yl)phenyl]-9,9-dimethylfluorene-2-carbonitrile;6-[3-(22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaen-21-yl)phenyl]-9-phenylcarbazole-3-carbonitrile;21-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?

The IUPAC name of 7-[3-(22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaen-21-yl)phenyl]-9,9-dimethylfluorene-2-carbonitrile;6-[3-(22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaen-21-yl)phenyl]-9-phenylcarbazole-3-carbonitrile;21-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene (CID 159617545) is 7-[3-(22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaen-21-yl)phenyl]-9,9-dimethylfluorene-2-carbonitrile;6-[3-(22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaen-21-yl)phenyl]-9-phenylcarbazole-3-carbonitrile;21-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene.

What is the SMILES notation for 7-[3-(22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaen-21-yl)phenyl]-9,9-dimethylfluorene-2-carbonitrile;6-[3-(22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaen-21-yl)phenyl]-9-phenylcarbazole-3-carbonitrile;21-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?

The canonical SMILES for 7-[3-(22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaen-21-yl)phenyl]-9,9-dimethylfluorene-2-carbonitrile;6-[3-(22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaen-21-yl)phenyl]-9-phenylcarbazole-3-carbonitrile;21-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene is CC1(C)c2cc(C#N)ccc2-c2ccc(-c3cccc(-c4nc5c6ccccc6c6ccccc6c5c5ccccc45)c3)cc21.N#Cc1ccc2c(c1)c1cc(-c3cccc(-c4nc5c6ccccc6c6ccccc6c5c5ccccc45)c3)ccc1n2-c1ccccc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4nc5c6ccccc6c6ccccc6c5c5ccccc45)cc3)n2)cc1.

What is the InChIKey of 7-[3-(22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaen-21-yl)phenyl]-9,9-dimethylfluorene-2-carbonitrile;6-[3-(22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaen-21-yl)phenyl]-9-phenylcarbazole-3-carbonitrile;21-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?

The InChIKey is MNLXDDLWPDTKDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H27N3.C43H28N2.C42H26N4/c47-28-29-21-23-42-40(25-29)41-27-31(22-24-43(41)49(42)33-13-2-1-3-14-33)30-11-10-12-32(26-30)45-39-20-9-7-18-37(39)44-36-17-6-4-15-34(36)35-16-5-8-19-38(35)46(44)48-45;1-43(2)38-22-26(25-44)18-20-32(38)33-21-19-28(24-39(33)43)27-10-9-11-29(23-27)41-37-17-8-6-15-35(37)40-34-14-5-3-12-30(34)31-13-4-7-16-36(31)42(40)45-41;1-3-13-28(14-4-1)40-44-41(29-15-5-2-6-16-29)46-42(45-40)30-25-23-27(24-26-30)38-36-22-12-10-20-34(36)37-33-19-9-7-17-31(33)32-18-8-11-21-35(32)39(37)43-38/h1-27H;3-24H,1-2H3;1-26H.

What are the key properties of 7-[3-(22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaen-21-yl)phenyl]-9,9-dimethylfluorene-2-carbonitrile;6-[3-(22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaen-21-yl)phenyl]-9-phenylcarbazole-3-carbonitrile;21-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?

7-[3-(22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaen-21-yl)phenyl]-9,9-dimethylfluorene-2-carbonitrile;6-[3-(22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaen-21-yl)phenyl]-9-phenylcarbazole-3-carbonitrile;21-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene has a molecular weight of 1781.15 g/mol, XLogP of 33.75, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-(22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaen-21-yl)phenyl]-9,9-dimethylfluorene-2-carbonitrile;6-[3-(22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaen-21-yl)phenyl]-9-phenylcarbazole-3-carbonitrile;21-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene is sourced from PubChem (CID 159617545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).