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

C55H29N5S — CID 176850121

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

2-([1]benzothiolo[3,2-a]carbazol-12-yl)-4-(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)-5-isocyano-3,6-diphenylbenzonitrile (PubChem CID 176850121) has the molecular formula C55H29N5S and a molecular weight of 791.94 g/mol. Its IUPAC name is 2-([1]benzothiolo[3,2-a]carbazol-12-yl)-4-(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)-5-isocyano-3,6-diphenylbenzonitrile.

Molecular Properties

• Compound Name: 2-([1]benzothiolo[3,2-a]carbazol-12-yl)-4-(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)-5-isocyano-3,6-diphenylbenzonitrile
• PubChem CID: 176850121
• Molecular Formula: C55H29N5S
• Molecular Weight: 791.94 g/mol
• Exact Mass: 791.21
• IUPAC Name: 2-([1]benzothiolo[3,2-a]carbazol-12-yl)-4-(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)-5-isocyano-3,6-diphenylbenzonitrile
• SMILES: [C-]#[N+]c1c(-c2ccccc2)c(C#N)c(-n2c3ccccc3c3ccc4sc5ccccc5c4c32)c(-c2ccccc2)c1-n1c2cccc3c4cccnc4c4cccc1c4c32
• InChI: InChI=1S/C55H29N5S/c1-57-52-46(32-15-4-2-5-16-32)40(31-56)54(60-41-24-10-8-19-34(41)37-28-29-45-50(53(37)60)38-20-9-11-27-44(38)61-45)47(33-17-6-3-7-18-33)55(52)59-42-25-12-21-35-36-23-14-30-58-51(36)39-22-13-26-43(59)49(39)48(35)42/h2-30H
• InChIKey: AKIRDGHVAQFEMS-UHFFFAOYSA-N
• XLogP: 15.14
• TPSA: 50.90 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	791.94
LogP ≤ 5	15.14
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]benzothiolo[3,2-a]carbazol-12-yl)-4-(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)-5-isocyano-3,6-diphenylbenzonitrile?

The IUPAC name of 2-([1]benzothiolo[3,2-a]carbazol-12-yl)-4-(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)-5-isocyano-3,6-diphenylbenzonitrile (CID 176850121) is 2-([1]benzothiolo[3,2-a]carbazol-12-yl)-4-(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)-5-isocyano-3,6-diphenylbenzonitrile.

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

The canonical SMILES for 2-([1]benzothiolo[3,2-a]carbazol-12-yl)-4-(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)-5-isocyano-3,6-diphenylbenzonitrile is [C-]#[N+]c1c(-c2ccccc2)c(C#N)c(-n2c3ccccc3c3ccc4sc5ccccc5c4c32)c(-c2ccccc2)c1-n1c2cccc3c4cccnc4c4cccc1c4c32.

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

The InChIKey is AKIRDGHVAQFEMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H29N5S/c1-57-52-46(32-15-4-2-5-16-32)40(31-56)54(60-41-24-10-8-19-34(41)37-28-29-45-50(53(37)60)38-20-9-11-27-44(38)61-45)47(33-17-6-3-7-18-33)55(52)59-42-25-12-21-35-36-23-14-30-58-51(36)39-22-13-26-43(59)49(39)48(35)42/h2-30H.

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

2-([1]benzothiolo[3,2-a]carbazol-12-yl)-4-(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)-5-isocyano-3,6-diphenylbenzonitrile has a molecular weight of 791.94 g/mol, XLogP of 15.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-([1]benzothiolo[3,2-a]carbazol-12-yl)-4-(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)-5-isocyano-3,6-diphenylbenzonitrile is sourced from PubChem (CID 176850121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).