3,4,5-triphenyl-2-(2,15,19-triazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)-6-(4,13,19-triazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12,14,16-nonaen-19-yl)benzonitrile

C57H31N7 — CID 176849984

About 3,4,5-triphenyl-2-(2,15,19-triazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)-6-(4,13,19-triazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12,14,16-nonaen-19-yl)benzonitrile

3,4,5-triphenyl-2-(2,15,19-triazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)-6-(4,13,19-triazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12,14,16-nonaen-19-yl)benzonitrile (PubChem CID 176849984) has the molecular formula C57H31N7 and a molecular weight of 813.92 g/mol. Its IUPAC name is 3,4,5-triphenyl-2-(2,15,19-triazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)-6-(4,13,19-triazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12,14,16-nonaen-19-yl)benzonitrile.

Molecular Properties

• Compound Name: 3,4,5-triphenyl-2-(2,15,19-triazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)-6-(4,13,19-triazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12,14,16-nonaen-19-yl)benzonitrile
• PubChem CID: 176849984
• Molecular Formula: C57H31N7
• Molecular Weight: 813.92 g/mol
• Exact Mass: 813.26
• IUPAC Name: 3,4,5-triphenyl-2-(2,15,19-triazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)-6-(4,13,19-triazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12,14,16-nonaen-19-yl)benzonitrile
• SMILES: N#Cc1c(-n2c3ccnc4c5ccccc5c5nccc2c5c43)c(-c2ccccc2)c(-c2ccccc2)c(-c2ccccc2)c1-n1c2nccc3c4ccccc4c4ccnc1c4c32
• InChI: InChI=1S/C57H31N7/c58-32-42-54(63-43-26-30-59-52-40-22-12-13-23-41(40)53-51(50(43)52)44(63)27-31-60-53)46(34-16-6-2-7-17-34)45(33-14-4-1-5-15-33)47(35-18-8-3-9-19-35)55(42)64-56-48-38(24-28-61-56)36-20-10-11-21-37(36)39-25-29-62-57(64)49(39)48/h1-31H
• InChIKey: NDJZYAWCMKQKOI-UHFFFAOYSA-N
• XLogP: 13.82
• TPSA: 85.21 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	813.92
LogP ≤ 5	13.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,4,5-triphenyl-2-(2,15,19-triazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)-6-(4,13,19-triazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12,14,16-nonaen-19-yl)benzonitrile?

The IUPAC name of 3,4,5-triphenyl-2-(2,15,19-triazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)-6-(4,13,19-triazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12,14,16-nonaen-19-yl)benzonitrile (CID 176849984) is 3,4,5-triphenyl-2-(2,15,19-triazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)-6-(4,13,19-triazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12,14,16-nonaen-19-yl)benzonitrile.

What is the SMILES notation for 3,4,5-triphenyl-2-(2,15,19-triazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)-6-(4,13,19-triazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12,14,16-nonaen-19-yl)benzonitrile?

The canonical SMILES for 3,4,5-triphenyl-2-(2,15,19-triazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)-6-(4,13,19-triazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12,14,16-nonaen-19-yl)benzonitrile is N#Cc1c(-n2c3ccnc4c5ccccc5c5nccc2c5c43)c(-c2ccccc2)c(-c2ccccc2)c(-c2ccccc2)c1-n1c2nccc3c4ccccc4c4ccnc1c4c32.

What is the InChIKey of 3,4,5-triphenyl-2-(2,15,19-triazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)-6-(4,13,19-triazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12,14,16-nonaen-19-yl)benzonitrile?

The InChIKey is NDJZYAWCMKQKOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H31N7/c58-32-42-54(63-43-26-30-59-52-40-22-12-13-23-41(40)53-51(50(43)52)44(63)27-31-60-53)46(34-16-6-2-7-17-34)45(33-14-4-1-5-15-33)47(35-18-8-3-9-19-35)55(42)64-56-48-38(24-28-61-56)36-20-10-11-21-37(36)39-25-29-62-57(64)49(39)48/h1-31H.

What are the key properties of 3,4,5-triphenyl-2-(2,15,19-triazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)-6-(4,13,19-triazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12,14,16-nonaen-19-yl)benzonitrile?

3,4,5-triphenyl-2-(2,15,19-triazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)-6-(4,13,19-triazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12,14,16-nonaen-19-yl)benzonitrile has a molecular weight of 813.92 g/mol, XLogP of 13.82, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4,5-triphenyl-2-(2,15,19-triazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)-6-(4,13,19-triazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12,14,16-nonaen-19-yl)benzonitrile is sourced from PubChem (CID 176849984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).