2,6-bis(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

C59H33N5 — CID 176850303

About 2,6-bis(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

2,6-bis(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 176850303) has the molecular formula C59H33N5 and a molecular weight of 811.95 g/mol. Its IUPAC name is 2,6-bis(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: 2,6-bis(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: 176850303
• Molecular Formula: C59H33N5
• Molecular Weight: 811.95 g/mol
• Exact Mass: 811.27
• IUPAC Name: 2,6-bis(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(-n2c3cccc4c5ccccc5c5ccnc2c5c43)c(-c2ccccc2)c(-c2ccccc2)c(-c2ccccc2)c1-n1c2cccc3c4ccccc4c4ccnc1c4c32
• InChI: InChI=1S/C59H33N5/c60-34-46-56(63-47-28-14-26-42-38-22-10-12-24-40(38)44-30-32-61-58(63)54(44)52(42)47)50(36-18-6-2-7-19-36)49(35-16-4-1-5-17-35)51(37-20-8-3-9-21-37)57(46)64-48-29-15-27-43-39-23-11-13-25-41(39)45-31-33-62-59(64)55(45)53(43)48/h1-33H
• InChIKey: KMXFNAJVTQZBFB-UHFFFAOYSA-N
• XLogP: 15.03
• TPSA: 59.43 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.95
LogP ≤ 5	15.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,6-bis(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 2,6-bis(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 176850303) is 2,6-bis(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 2,6-bis(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 2,6-bis(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(-n2c3cccc4c5ccccc5c5ccnc2c5c43)c(-c2ccccc2)c(-c2ccccc2)c(-c2ccccc2)c1-n1c2cccc3c4ccccc4c4ccnc1c4c32.

What is the InChIKey of 2,6-bis(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 KMXFNAJVTQZBFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H33N5/c60-34-46-56(63-47-28-14-26-42-38-22-10-12-24-40(38)44-30-32-61-58(63)54(44)52(42)47)50(36-18-6-2-7-19-36)49(35-16-4-1-5-17-35)51(37-20-8-3-9-21-37)57(46)64-48-29-15-27-43-39-23-11-13-25-41(39)45-31-33-62-59(64)55(45)53(43)48/h1-33H.

What are the key properties of 2,6-bis(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?

2,6-bis(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 811.95 g/mol, XLogP of 15.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-bis(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 176850303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).