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-(2-dibenzofuran-1-ylcarbazol-9-yl)-5-isocyano-3,6-diphenylbenzonitrile

C62H34N4O — CID 176850263

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-(2-dibenzofuran-1-ylcarbazol-9-yl)-5-isocyano-3,6-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-(2-dibenzofuran-1-ylcarbazol-9-yl)-5-isocyano-3,6-diphenylbenzonitrile (PubChem CID 176850263) has the molecular formula C62H34N4O and a molecular weight of 850.98 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-(2-dibenzofuran-1-ylcarbazol-9-yl)-5-isocyano-3,6-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-(2-dibenzofuran-1-ylcarbazol-9-yl)-5-isocyano-3,6-diphenylbenzonitrile
• PubChem CID: 176850263
• Molecular Formula: C62H34N4O
• Molecular Weight: 850.98 g/mol
• Exact Mass: 850.27
• 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-(2-dibenzofuran-1-ylcarbazol-9-yl)-5-isocyano-3,6-diphenylbenzonitrile
• SMILES: [C-]#[N+]c1c(-c2ccccc2)c(C#N)c(-n2c3ccccc3c3ccc(-c4cccc5oc6ccccc6c45)cc32)c(-c2ccccc2)c1-n1c2cccc3c4ccccc4c4cccc1c4c32
• InChI: InChI=1S/C62H34N4O/c1-64-60-55(37-17-4-2-5-18-37)48(36-63)61(65-49-28-12-10-23-43(49)44-34-33-39(35-52(44)65)40-25-16-32-54-57(40)47-24-11-13-31-53(47)67-54)56(38-19-6-3-7-20-38)62(60)66-50-29-14-26-45-41-21-8-9-22-42(41)46-27-15-30-51(66)59(46)58(45)50/h2-35H
• InChIKey: ZPUDWIPJWQQGTO-UHFFFAOYSA-N
• XLogP: 16.95
• TPSA: 51.15 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	850.98
LogP ≤ 5	16.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'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-(2-dibenzofuran-1-ylcarbazol-9-yl)-5-isocyano-3,6-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-(2-dibenzofuran-1-ylcarbazol-9-yl)-5-isocyano-3,6-diphenylbenzonitrile (CID 176850263) 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-(2-dibenzofuran-1-ylcarbazol-9-yl)-5-isocyano-3,6-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-(2-dibenzofuran-1-ylcarbazol-9-yl)-5-isocyano-3,6-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-(2-dibenzofuran-1-ylcarbazol-9-yl)-5-isocyano-3,6-diphenylbenzonitrile is [C-]#[N+]c1c(-c2ccccc2)c(C#N)c(-n2c3ccccc3c3ccc(-c4cccc5oc6ccccc6c45)cc32)c(-c2ccccc2)c1-n1c2cccc3c4ccccc4c4cccc1c4c32.

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-(2-dibenzofuran-1-ylcarbazol-9-yl)-5-isocyano-3,6-diphenylbenzonitrile?

The InChIKey is ZPUDWIPJWQQGTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H34N4O/c1-64-60-55(37-17-4-2-5-18-37)48(36-63)61(65-49-28-12-10-23-43(49)44-34-33-39(35-52(44)65)40-25-16-32-54-57(40)47-24-11-13-31-53(47)67-54)56(38-19-6-3-7-20-38)62(60)66-50-29-14-26-45-41-21-8-9-22-42(41)46-27-15-30-51(66)59(46)58(45)50/h2-35H.

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-(2-dibenzofuran-1-ylcarbazol-9-yl)-5-isocyano-3,6-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-(2-dibenzofuran-1-ylcarbazol-9-yl)-5-isocyano-3,6-diphenylbenzonitrile has a molecular weight of 850.98 g/mol, XLogP of 16.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 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-(2-dibenzofuran-1-ylcarbazol-9-yl)-5-isocyano-3,6-diphenylbenzonitrile is sourced from PubChem (CID 176850263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).