4-(4,19-diazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaen-19-yl)-2-(2,7-diphenylcarbazol-9-yl)-5-isocyano-3,6-diphenylbenzonitrile

C61H35N5 — CID 176850347

About 4-(4,19-diazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaen-19-yl)-2-(2,7-diphenylcarbazol-9-yl)-5-isocyano-3,6-diphenylbenzonitrile

4-(4,19-diazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaen-19-yl)-2-(2,7-diphenylcarbazol-9-yl)-5-isocyano-3,6-diphenylbenzonitrile (PubChem CID 176850347) has the molecular formula C61H35N5 and a molecular weight of 837.99 g/mol. Its IUPAC name is 4-(4,19-diazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaen-19-yl)-2-(2,7-diphenylcarbazol-9-yl)-5-isocyano-3,6-diphenylbenzonitrile.

Molecular Properties

• Compound Name: 4-(4,19-diazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaen-19-yl)-2-(2,7-diphenylcarbazol-9-yl)-5-isocyano-3,6-diphenylbenzonitrile
• PubChem CID: 176850347
• Molecular Formula: C61H35N5
• Molecular Weight: 837.99 g/mol
• Exact Mass: 837.29
• IUPAC Name: 4-(4,19-diazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaen-19-yl)-2-(2,7-diphenylcarbazol-9-yl)-5-isocyano-3,6-diphenylbenzonitrile
• SMILES: [C-]#[N+]c1c(-c2ccccc2)c(C#N)c(-n2c3cc(-c4ccccc4)ccc3c3ccc(-c4ccccc4)cc32)c(-c2ccccc2)c1-n1c2cccc3c4ccccc4c4nccc1c4c32
• InChI: InChI=1S/C61H35N5/c1-63-59-54(40-21-10-4-11-22-40)49(37-62)60(66-52-35-42(38-17-6-2-7-18-38)29-31-45(52)46-32-30-43(36-53(46)66)39-19-8-3-9-20-39)55(41-23-12-5-13-24-41)61(59)65-50-28-16-27-47-44-25-14-15-26-48(44)58-57(56(47)50)51(65)33-34-64-58/h2-36H
• InChIKey: LSXZODGYJAVDAT-UHFFFAOYSA-N
• XLogP: 16.11
• TPSA: 50.90 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	837.99
LogP ≤ 5	16.11
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-(4,19-diazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaen-19-yl)-2-(2,7-diphenylcarbazol-9-yl)-5-isocyano-3,6-diphenylbenzonitrile?

The IUPAC name of 4-(4,19-diazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaen-19-yl)-2-(2,7-diphenylcarbazol-9-yl)-5-isocyano-3,6-diphenylbenzonitrile (CID 176850347) is 4-(4,19-diazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaen-19-yl)-2-(2,7-diphenylcarbazol-9-yl)-5-isocyano-3,6-diphenylbenzonitrile.

What is the SMILES notation for 4-(4,19-diazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaen-19-yl)-2-(2,7-diphenylcarbazol-9-yl)-5-isocyano-3,6-diphenylbenzonitrile?

The canonical SMILES for 4-(4,19-diazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaen-19-yl)-2-(2,7-diphenylcarbazol-9-yl)-5-isocyano-3,6-diphenylbenzonitrile is [C-]#[N+]c1c(-c2ccccc2)c(C#N)c(-n2c3cc(-c4ccccc4)ccc3c3ccc(-c4ccccc4)cc32)c(-c2ccccc2)c1-n1c2cccc3c4ccccc4c4nccc1c4c32.

What is the InChIKey of 4-(4,19-diazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaen-19-yl)-2-(2,7-diphenylcarbazol-9-yl)-5-isocyano-3,6-diphenylbenzonitrile?

The InChIKey is LSXZODGYJAVDAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H35N5/c1-63-59-54(40-21-10-4-11-22-40)49(37-62)60(66-52-35-42(38-17-6-2-7-18-38)29-31-45(52)46-32-30-43(36-53(46)66)39-19-8-3-9-20-39)55(41-23-12-5-13-24-41)61(59)65-50-28-16-27-47-44-25-14-15-26-48(44)58-57(56(47)50)51(65)33-34-64-58/h2-36H.

What are the key properties of 4-(4,19-diazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaen-19-yl)-2-(2,7-diphenylcarbazol-9-yl)-5-isocyano-3,6-diphenylbenzonitrile?

4-(4,19-diazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaen-19-yl)-2-(2,7-diphenylcarbazol-9-yl)-5-isocyano-3,6-diphenylbenzonitrile has a molecular weight of 837.99 g/mol, XLogP of 16.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4,19-diazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1(18),2,4,6,8,10,12(17),13,15-nonaen-19-yl)-2-(2,7-diphenylcarbazol-9-yl)-5-isocyano-3,6-diphenylbenzonitrile is sourced from PubChem (CID 176850347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).