2-(19-azapentacyclo[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-(2,19-diazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)-3,4,5-triphenylbenzonitrile

C60H34N4 — CID 176850237

About 2-(19-azapentacyclo[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-(2,19-diazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)-3,4,5-triphenylbenzonitrile

2-(19-azapentacyclo[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-(2,19-diazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)-3,4,5-triphenylbenzonitrile (PubChem CID 176850237) has the molecular formula C60H34N4 and a molecular weight of 810.96 g/mol. Its IUPAC name is 2-(19-azapentacyclo[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-(2,19-diazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)-3,4,5-triphenylbenzonitrile.

Molecular Properties

• Compound Name: 2-(19-azapentacyclo[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-(2,19-diazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)-3,4,5-triphenylbenzonitrile
• PubChem CID: 176850237
• Molecular Formula: C60H34N4
• Molecular Weight: 810.96 g/mol
• Exact Mass: 810.28
• IUPAC Name: 2-(19-azapentacyclo[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-(2,19-diazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)-3,4,5-triphenylbenzonitrile
• SMILES: N#Cc1c(-n2c3cccc4c5ccccc5c5cccc2c5c43)c(-c2ccccc2)c(-c2ccccc2)c(-c2ccccc2)c1-n1c2cccc3c4ccccc4c4ccnc1c4c32
• InChI: InChI=1S/C60H34N4/c61-35-47-58(63-48-30-14-27-43-39-23-10-11-24-40(39)44-28-15-31-49(63)55(44)54(43)48)52(37-19-6-2-7-20-37)51(36-17-4-1-5-18-36)53(38-21-8-3-9-22-38)59(47)64-50-32-16-29-45-41-25-12-13-26-42(41)46-33-34-62-60(64)57(46)56(45)50/h1-34H
• InChIKey: LOIWZZGQCXHKAX-UHFFFAOYSA-N
• XLogP: 15.64
• TPSA: 46.54 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.96
LogP ≤ 5	15.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-(19-azapentacyclo[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-(2,19-diazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)-3,4,5-triphenylbenzonitrile (CID 176850237) is 2-(19-azapentacyclo[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-(2,19-diazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)-3,4,5-triphenylbenzonitrile.

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

The canonical SMILES for 2-(19-azapentacyclo[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-(2,19-diazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)-3,4,5-triphenylbenzonitrile is N#Cc1c(-n2c3cccc4c5ccccc5c5cccc2c5c43)c(-c2ccccc2)c(-c2ccccc2)c(-c2ccccc2)c1-n1c2cccc3c4ccccc4c4ccnc1c4c32.

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

The InChIKey is LOIWZZGQCXHKAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H34N4/c61-35-47-58(63-48-30-14-27-43-39-23-10-11-24-40(39)44-28-15-31-49(63)55(44)54(43)48)52(37-19-6-2-7-20-37)51(36-17-4-1-5-18-36)53(38-21-8-3-9-22-38)59(47)64-50-32-16-29-45-41-25-12-13-26-42(41)46-33-34-62-60(64)57(46)56(45)50/h1-34H.

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

2-(19-azapentacyclo[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-(2,19-diazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)-3,4,5-triphenylbenzonitrile has a molecular weight of 810.96 g/mol, XLogP of 15.64, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(19-azapentacyclo[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-(2,19-diazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)-3,4,5-triphenylbenzonitrile is sourced from PubChem (CID 176850237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).