4-(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)-2,6-bis(7,19-diazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-19-yl)-3,5-diphenylbenzonitrile

C71H38N6 — CID 176850394

About 4-(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)-2,6-bis(7,19-diazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-19-yl)-3,5-diphenylbenzonitrile

4-(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)-2,6-bis(7,19-diazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-19-yl)-3,5-diphenylbenzonitrile (PubChem CID 176850394) has the molecular formula C71H38N6 and a molecular weight of 975.13 g/mol. Its IUPAC name is 4-(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)-2,6-bis(7,19-diazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-19-yl)-3,5-diphenylbenzonitrile.

Molecular Properties

• Compound Name: 4-(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)-2,6-bis(7,19-diazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-19-yl)-3,5-diphenylbenzonitrile
• PubChem CID: 176850394
• Molecular Formula: C71H38N6
• Molecular Weight: 975.13 g/mol
• Exact Mass: 974.32
• IUPAC Name: 4-(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)-2,6-bis(7,19-diazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-19-yl)-3,5-diphenylbenzonitrile
• SMILES: N#Cc1c(-n2c3cccc4c5cccnc5c5cccc2c5c43)c(-c2ccccc2)c(-n2c3cccc4c5ccccc5c5cccc2c5c43)c(-c2ccccc2)c1-n1c2cccc3c4cccnc4c4cccc1c4c32
• InChI: InChI=1S/C71H38N6/c72-39-52-69(75-53-31-11-25-46-48-29-15-37-73-67(48)50-27-13-35-57(75)65(50)63(46)53)59(40-17-3-1-4-18-40)71(77-55-33-9-23-44-42-21-7-8-22-43(42)45-24-10-34-56(77)62(45)61(44)55)60(41-19-5-2-6-20-41)70(52)76-54-32-12-26-47-49-30-16-38-74-68(49)51-28-14-36-58(76)66(51)64(47)54/h1-38H
• InChIKey: GKTMHOSMXGAZOG-UHFFFAOYSA-N
• XLogP: 18.21
• TPSA: 64.36 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	975.13
LogP ≤ 5	18.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(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)-2,6-bis(7,19-diazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-19-yl)-3,5-diphenylbenzonitrile?

The IUPAC name of 4-(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)-2,6-bis(7,19-diazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-19-yl)-3,5-diphenylbenzonitrile (CID 176850394) is 4-(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)-2,6-bis(7,19-diazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-19-yl)-3,5-diphenylbenzonitrile.

What is the SMILES notation for 4-(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)-2,6-bis(7,19-diazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-19-yl)-3,5-diphenylbenzonitrile?

The canonical SMILES for 4-(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)-2,6-bis(7,19-diazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-19-yl)-3,5-diphenylbenzonitrile is N#Cc1c(-n2c3cccc4c5cccnc5c5cccc2c5c43)c(-c2ccccc2)c(-n2c3cccc4c5ccccc5c5cccc2c5c43)c(-c2ccccc2)c1-n1c2cccc3c4cccnc4c4cccc1c4c32.

What is the InChIKey of 4-(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)-2,6-bis(7,19-diazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-19-yl)-3,5-diphenylbenzonitrile?

The InChIKey is GKTMHOSMXGAZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H38N6/c72-39-52-69(75-53-31-11-25-46-48-29-15-37-73-67(48)50-27-13-35-57(75)65(50)63(46)53)59(40-17-3-1-4-18-40)71(77-55-33-9-23-44-42-21-7-8-22-43(42)45-24-10-34-56(77)62(45)61(44)55)60(41-19-5-2-6-20-41)70(52)76-54-32-12-26-47-49-30-16-38-74-68(49)51-28-14-36-58(76)66(51)64(47)54/h1-38H.

What are the key properties of 4-(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)-2,6-bis(7,19-diazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-19-yl)-3,5-diphenylbenzonitrile?

4-(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)-2,6-bis(7,19-diazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-19-yl)-3,5-diphenylbenzonitrile has a molecular weight of 975.13 g/mol, XLogP of 18.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(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)-2,6-bis(7,19-diazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-19-yl)-3,5-diphenylbenzonitrile is sourced from PubChem (CID 176850394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).