4-carbazol-9-yl-8-phenyl-20-oxa-8-aza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaene

C36H23BN2O — CID 170540952

About 4-carbazol-9-yl-8-phenyl-20-oxa-8-aza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaene

4-carbazol-9-yl-8-phenyl-20-oxa-8-aza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaene (PubChem CID 170540952) has the molecular formula C36H23BN2O and a molecular weight of 510.41 g/mol. Its IUPAC name is 4-carbazol-9-yl-8-phenyl-20-oxa-8-aza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaene.

Molecular Properties

• Compound Name: 4-carbazol-9-yl-8-phenyl-20-oxa-8-aza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaene
• PubChem CID: 170540952
• Molecular Formula: C36H23BN2O
• Molecular Weight: 510.41 g/mol
• Exact Mass: 510.19
• IUPAC Name: 4-carbazol-9-yl-8-phenyl-20-oxa-8-aza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaene
• SMILES: c1ccc(N2c3ccc(-n4c5ccccc5c5ccccc54)cc3B3Oc4ccccc4-c4cccc2c43)cc1
• InChI: InChI=1S/C36H23BN2O/c1-2-11-24(12-3-1)38-33-22-21-25(39-31-17-7-4-13-26(31)27-14-5-8-18-32(27)39)23-30(33)37-36-29(16-10-19-34(36)38)28-15-6-9-20-35(28)40-37/h1-23H
• InChIKey: COMVMOQFCDJHKB-UHFFFAOYSA-N
• XLogP: 7.73
• TPSA: 17.40 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.41
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-carbazol-9-yl-8-phenyl-20-oxa-8-aza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaene?

The IUPAC name of 4-carbazol-9-yl-8-phenyl-20-oxa-8-aza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaene (CID 170540952) is 4-carbazol-9-yl-8-phenyl-20-oxa-8-aza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaene.

What is the SMILES notation for 4-carbazol-9-yl-8-phenyl-20-oxa-8-aza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaene?

The canonical SMILES for 4-carbazol-9-yl-8-phenyl-20-oxa-8-aza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaene is c1ccc(N2c3ccc(-n4c5ccccc5c5ccccc54)cc3B3Oc4ccccc4-c4cccc2c43)cc1.

What is the InChIKey of 4-carbazol-9-yl-8-phenyl-20-oxa-8-aza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaene?

The InChIKey is COMVMOQFCDJHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H23BN2O/c1-2-11-24(12-3-1)38-33-22-21-25(39-31-17-7-4-13-26(31)27-14-5-8-18-32(27)39)23-30(33)37-36-29(16-10-19-34(36)38)28-15-6-9-20-35(28)40-37/h1-23H.

What are the key properties of 4-carbazol-9-yl-8-phenyl-20-oxa-8-aza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaene?

4-carbazol-9-yl-8-phenyl-20-oxa-8-aza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaene has a molecular weight of 510.41 g/mol, XLogP of 7.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-carbazol-9-yl-8-phenyl-20-oxa-8-aza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2(7),3,5,9,11,13(21),14,16,18-nonaene is sourced from PubChem (CID 170540952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).