2-([1]benzofuro[2,3-b]carbazol-7-yl)-5-isocyano-3,6-diphenyl-4-(7,9,19-triazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)benzonitrile

C54H28N6O — CID 176850452

About 2-([1]benzofuro[2,3-b]carbazol-7-yl)-5-isocyano-3,6-diphenyl-4-(7,9,19-triazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)benzonitrile

2-([1]benzofuro[2,3-b]carbazol-7-yl)-5-isocyano-3,6-diphenyl-4-(7,9,19-triazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)benzonitrile (PubChem CID 176850452) has the molecular formula C54H28N6O and a molecular weight of 776.86 g/mol. Its IUPAC name is 2-([1]benzofuro[2,3-b]carbazol-7-yl)-5-isocyano-3,6-diphenyl-4-(7,9,19-triazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)benzonitrile.

Molecular Properties

• Compound Name: 2-([1]benzofuro[2,3-b]carbazol-7-yl)-5-isocyano-3,6-diphenyl-4-(7,9,19-triazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)benzonitrile
• PubChem CID: 176850452
• Molecular Formula: C54H28N6O
• Molecular Weight: 776.86 g/mol
• Exact Mass: 776.23
• IUPAC Name: 2-([1]benzofuro[2,3-b]carbazol-7-yl)-5-isocyano-3,6-diphenyl-4-(7,9,19-triazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)benzonitrile
• SMILES: [C-]#[N+]c1c(-c2ccccc2)c(C#N)c(-n2c3ccccc3c3cc4c(cc32)oc2ccccc24)c(-c2ccccc2)c1-n1c2cccc3c4cncnc4c4cccc1c4c32
• InChI: InChI=1S/C54H28N6O/c1-56-52-47(31-14-4-2-5-15-31)39(28-55)53(59-41-22-10-8-18-33(41)37-26-38-34-19-9-11-25-45(34)61-46(38)27-44(37)59)48(32-16-6-3-7-17-32)54(52)60-42-23-12-20-35-40-29-57-30-58-51(40)36-21-13-24-43(60)50(36)49(35)42/h2-27,29-30H
• InChIKey: XUDAHJYBISCMQL-UHFFFAOYSA-N
• XLogP: 14.07
• TPSA: 76.93 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.86
LogP ≤ 5	14.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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[2,3-b]carbazol-7-yl)-5-isocyano-3,6-diphenyl-4-(7,9,19-triazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)benzonitrile?

The IUPAC name of 2-([1]benzofuro[2,3-b]carbazol-7-yl)-5-isocyano-3,6-diphenyl-4-(7,9,19-triazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)benzonitrile (CID 176850452) is 2-([1]benzofuro[2,3-b]carbazol-7-yl)-5-isocyano-3,6-diphenyl-4-(7,9,19-triazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)benzonitrile.

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

The canonical SMILES for 2-([1]benzofuro[2,3-b]carbazol-7-yl)-5-isocyano-3,6-diphenyl-4-(7,9,19-triazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)benzonitrile is [C-]#[N+]c1c(-c2ccccc2)c(C#N)c(-n2c3ccccc3c3cc4c(cc32)oc2ccccc24)c(-c2ccccc2)c1-n1c2cccc3c4cncnc4c4cccc1c4c32.

What is the InChIKey of 2-([1]benzofuro[2,3-b]carbazol-7-yl)-5-isocyano-3,6-diphenyl-4-(7,9,19-triazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)benzonitrile?

The InChIKey is XUDAHJYBISCMQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H28N6O/c1-56-52-47(31-14-4-2-5-15-31)39(28-55)53(59-41-22-10-8-18-33(41)37-26-38-34-19-9-11-25-45(34)61-46(38)27-44(37)59)48(32-16-6-3-7-17-32)54(52)60-42-23-12-20-35-40-29-57-30-58-51(40)36-21-13-24-43(60)50(36)49(35)42/h2-27,29-30H.

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

2-([1]benzofuro[2,3-b]carbazol-7-yl)-5-isocyano-3,6-diphenyl-4-(7,9,19-triazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)benzonitrile has a molecular weight of 776.86 g/mol, XLogP of 14.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-([1]benzofuro[2,3-b]carbazol-7-yl)-5-isocyano-3,6-diphenyl-4-(7,9,19-triazapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5(18),6,8,10,12(17),13,15-nonaen-19-yl)benzonitrile is sourced from PubChem (CID 176850452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).