2-carbazol-9-yl-6-(8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-yl)pyridine-4-carbonitrile

C36H21BN4O — CID 164931497

About 2-carbazol-9-yl-6-(8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-yl)pyridine-4-carbonitrile

2-carbazol-9-yl-6-(8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-yl)pyridine-4-carbonitrile (PubChem CID 164931497) has the molecular formula C36H21BN4O and a molecular weight of 536.40 g/mol. Its IUPAC name is 2-carbazol-9-yl-6-(8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-yl)pyridine-4-carbonitrile.

Molecular Properties

• Compound Name: 2-carbazol-9-yl-6-(8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-yl)pyridine-4-carbonitrile
• PubChem CID: 164931497
• Molecular Formula: C36H21BN4O
• Molecular Weight: 536.40 g/mol
• Exact Mass: 536.18
• IUPAC Name: 2-carbazol-9-yl-6-(8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-yl)pyridine-4-carbonitrile
• SMILES: N#Cc1cc(N2c3ccccc3B3c4ccccc4Oc4cccc2c43)nc(-n2c3ccccc3c3ccccc32)c1
• InChI: InChI=1S/C36H21BN4O/c38-22-23-20-34(40-28-14-5-1-10-24(28)25-11-2-6-15-29(25)40)39-35(21-23)41-30-16-7-3-12-26(30)37-27-13-4-8-18-32(27)42-33-19-9-17-31(41)36(33)37/h1-21H
• InChIKey: WJMSCRWBFMRSOT-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 54.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.40
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-carbazol-9-yl-6-(8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-yl)pyridine-4-carbonitrile?

The IUPAC name of 2-carbazol-9-yl-6-(8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-yl)pyridine-4-carbonitrile (CID 164931497) is 2-carbazol-9-yl-6-(8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-yl)pyridine-4-carbonitrile.

What is the SMILES notation for 2-carbazol-9-yl-6-(8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-yl)pyridine-4-carbonitrile?

The canonical SMILES for 2-carbazol-9-yl-6-(8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-yl)pyridine-4-carbonitrile is N#Cc1cc(N2c3ccccc3B3c4ccccc4Oc4cccc2c43)nc(-n2c3ccccc3c3ccccc32)c1.

What is the InChIKey of 2-carbazol-9-yl-6-(8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-yl)pyridine-4-carbonitrile?

The InChIKey is WJMSCRWBFMRSOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H21BN4O/c38-22-23-20-34(40-28-14-5-1-10-24(28)25-11-2-6-15-29(25)40)39-35(21-23)41-30-16-7-3-12-26(30)37-27-13-4-8-18-32(27)42-33-19-9-17-31(41)36(33)37/h1-21H.

What are the key properties of 2-carbazol-9-yl-6-(8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-yl)pyridine-4-carbonitrile?

2-carbazol-9-yl-6-(8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-yl)pyridine-4-carbonitrile has a molecular weight of 536.40 g/mol, XLogP of 6.46, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-carbazol-9-yl-6-(8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-14-yl)pyridine-4-carbonitrile is sourced from PubChem (CID 164931497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).