2-([1]benzofuro[3,2-a]carbazol-12-yl)-4-(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)-5-isocyano-3,6-diphenylbenzonitrile

C55H29N5O — CID 176850577

About 2-([1]benzofuro[3,2-a]carbazol-12-yl)-4-(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)-5-isocyano-3,6-diphenylbenzonitrile

2-([1]benzofuro[3,2-a]carbazol-12-yl)-4-(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)-5-isocyano-3,6-diphenylbenzonitrile (PubChem CID 176850577) has the molecular formula C55H29N5O and a molecular weight of 775.87 g/mol. Its IUPAC name is 2-([1]benzofuro[3,2-a]carbazol-12-yl)-4-(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)-5-isocyano-3,6-diphenylbenzonitrile.

Molecular Properties

• Compound Name: 2-([1]benzofuro[3,2-a]carbazol-12-yl)-4-(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)-5-isocyano-3,6-diphenylbenzonitrile
• PubChem CID: 176850577
• Molecular Formula: C55H29N5O
• Molecular Weight: 775.87 g/mol
• Exact Mass: 775.24
• IUPAC Name: 2-([1]benzofuro[3,2-a]carbazol-12-yl)-4-(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)-5-isocyano-3,6-diphenylbenzonitrile
• SMILES: [C-]#[N+]c1c(-c2ccccc2)c(C#N)c(-n2c3ccccc3c3ccc4oc5ccccc5c4c32)c(-c2ccccc2)c1-n1c2cccc3c4ccccc4c4ccnc1c4c32
• InChI: InChI=1S/C55H29N5O/c1-57-51-46(32-15-4-2-5-16-32)41(31-56)53(59-42-24-12-10-21-36(42)39-27-28-45-49(52(39)59)40-22-11-13-26-44(40)61-45)47(33-17-6-3-7-18-33)54(51)60-43-25-14-23-37-34-19-8-9-20-35(34)38-29-30-58-55(60)50(38)48(37)43/h2-30H
• InChIKey: NFHBAUUEDSEQPW-UHFFFAOYSA-N
• XLogP: 14.68
• TPSA: 64.04 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.87
LogP ≤ 5	14.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 2-([1]benzofuro[3,2-a]carbazol-12-yl)-4-(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)-5-isocyano-3,6-diphenylbenzonitrile?

The IUPAC name of 2-([1]benzofuro[3,2-a]carbazol-12-yl)-4-(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)-5-isocyano-3,6-diphenylbenzonitrile (CID 176850577) is 2-([1]benzofuro[3,2-a]carbazol-12-yl)-4-(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)-5-isocyano-3,6-diphenylbenzonitrile.

What is the SMILES notation for 2-([1]benzofuro[3,2-a]carbazol-12-yl)-4-(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)-5-isocyano-3,6-diphenylbenzonitrile?

The canonical SMILES for 2-([1]benzofuro[3,2-a]carbazol-12-yl)-4-(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)-5-isocyano-3,6-diphenylbenzonitrile is [C-]#[N+]c1c(-c2ccccc2)c(C#N)c(-n2c3ccccc3c3ccc4oc5ccccc5c4c32)c(-c2ccccc2)c1-n1c2cccc3c4ccccc4c4ccnc1c4c32.

What is the InChIKey of 2-([1]benzofuro[3,2-a]carbazol-12-yl)-4-(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)-5-isocyano-3,6-diphenylbenzonitrile?

The InChIKey is NFHBAUUEDSEQPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H29N5O/c1-57-51-46(32-15-4-2-5-16-32)41(31-56)53(59-42-24-12-10-21-36(42)39-27-28-45-49(52(39)59)40-22-11-13-26-44(40)61-45)47(33-17-6-3-7-18-33)54(51)60-43-25-14-23-37-34-19-8-9-20-35(34)38-29-30-58-55(60)50(38)48(37)43/h2-30H.

What are the key properties of 2-([1]benzofuro[3,2-a]carbazol-12-yl)-4-(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)-5-isocyano-3,6-diphenylbenzonitrile?

2-([1]benzofuro[3,2-a]carbazol-12-yl)-4-(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)-5-isocyano-3,6-diphenylbenzonitrile has a molecular weight of 775.87 g/mol, XLogP of 14.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-([1]benzofuro[3,2-a]carbazol-12-yl)-4-(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)-5-isocyano-3,6-diphenylbenzonitrile is sourced from PubChem (CID 176850577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).