3-[2-(2-carbazol-9-ylphenyl)phenyl]-22-phenyl-10-oxa-15,22,24-triaza-3-borahexacyclo[12.10.0.02,11.04,9.015,23.016,21]tetracosa-1(14),2(11),4,6,8,12,16,18,20,23-decaene

C49H31BN4O — CID 166586897

About 3-[2-(2-carbazol-9-ylphenyl)phenyl]-22-phenyl-10-oxa-15,22,24-triaza-3-borahexacyclo[12.10.0.02,11.04,9.015,23.016,21]tetracosa-1(14),2(11),4,6,8,12,16,18,20,23-decaene

3-[2-(2-carbazol-9-ylphenyl)phenyl]-22-phenyl-10-oxa-15,22,24-triaza-3-borahexacyclo[12.10.0.02,11.04,9.015,23.016,21]tetracosa-1(14),2(11),4,6,8,12,16,18,20,23-decaene (PubChem CID 166586897) has the molecular formula C49H31BN4O and a molecular weight of 702.63 g/mol. Its IUPAC name is 3-[2-(2-carbazol-9-ylphenyl)phenyl]-22-phenyl-10-oxa-15,22,24-triaza-3-borahexacyclo[12.10.0.02,11.04,9.015,23.016,21]tetracosa-1(14),2(11),4,6,8,12,16,18,20,23-decaene.

Molecular Properties

• Compound Name: 3-[2-(2-carbazol-9-ylphenyl)phenyl]-22-phenyl-10-oxa-15,22,24-triaza-3-borahexacyclo[12.10.0.02,11.04,9.015,23.016,21]tetracosa-1(14),2(11),4,6,8,12,16,18,20,23-decaene
• PubChem CID: 166586897
• Molecular Formula: C49H31BN4O
• Molecular Weight: 702.63 g/mol
• Exact Mass: 702.26
• IUPAC Name: 3-[2-(2-carbazol-9-ylphenyl)phenyl]-22-phenyl-10-oxa-15,22,24-triaza-3-borahexacyclo[12.10.0.02,11.04,9.015,23.016,21]tetracosa-1(14),2(11),4,6,8,12,16,18,20,23-decaene
• SMILES: c1ccc(-n2c3ccccc3n3c4ccc5c(c4nc23)B(c2ccccc2-c2ccccc2-n2c3ccccc3c3ccccc32)c2ccccc2O5)cc1
• InChI: InChI=1S/C49H31BN4O/c1-2-16-32(17-3-1)52-42-27-13-14-28-43(42)54-44-30-31-46-47(48(44)51-49(52)54)50(38-23-9-15-29-45(38)55-46)37-22-8-4-18-33(37)34-19-5-10-24-39(34)53-40-25-11-6-20-35(40)36-21-7-12-26-41(36)53/h1-31H
• InChIKey: VZEOZMYHWWJUGA-UHFFFAOYSA-N
• XLogP: 9.82
• TPSA: 36.39 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.63
LogP ≤ 5	9.82
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 3-[2-(2-carbazol-9-ylphenyl)phenyl]-22-phenyl-10-oxa-15,22,24-triaza-3-borahexacyclo[12.10.0.02,11.04,9.015,23.016,21]tetracosa-1(14),2(11),4,6,8,12,16,18,20,23-decaene?

The IUPAC name of 3-[2-(2-carbazol-9-ylphenyl)phenyl]-22-phenyl-10-oxa-15,22,24-triaza-3-borahexacyclo[12.10.0.02,11.04,9.015,23.016,21]tetracosa-1(14),2(11),4,6,8,12,16,18,20,23-decaene (CID 166586897) is 3-[2-(2-carbazol-9-ylphenyl)phenyl]-22-phenyl-10-oxa-15,22,24-triaza-3-borahexacyclo[12.10.0.02,11.04,9.015,23.016,21]tetracosa-1(14),2(11),4,6,8,12,16,18,20,23-decaene.

What is the SMILES notation for 3-[2-(2-carbazol-9-ylphenyl)phenyl]-22-phenyl-10-oxa-15,22,24-triaza-3-borahexacyclo[12.10.0.02,11.04,9.015,23.016,21]tetracosa-1(14),2(11),4,6,8,12,16,18,20,23-decaene?

The canonical SMILES for 3-[2-(2-carbazol-9-ylphenyl)phenyl]-22-phenyl-10-oxa-15,22,24-triaza-3-borahexacyclo[12.10.0.02,11.04,9.015,23.016,21]tetracosa-1(14),2(11),4,6,8,12,16,18,20,23-decaene is c1ccc(-n2c3ccccc3n3c4ccc5c(c4nc23)B(c2ccccc2-c2ccccc2-n2c3ccccc3c3ccccc32)c2ccccc2O5)cc1.

What is the InChIKey of 3-[2-(2-carbazol-9-ylphenyl)phenyl]-22-phenyl-10-oxa-15,22,24-triaza-3-borahexacyclo[12.10.0.02,11.04,9.015,23.016,21]tetracosa-1(14),2(11),4,6,8,12,16,18,20,23-decaene?

The InChIKey is VZEOZMYHWWJUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31BN4O/c1-2-16-32(17-3-1)52-42-27-13-14-28-43(42)54-44-30-31-46-47(48(44)51-49(52)54)50(38-23-9-15-29-45(38)55-46)37-22-8-4-18-33(37)34-19-5-10-24-39(34)53-40-25-11-6-20-35(40)36-21-7-12-26-41(36)53/h1-31H.

What are the key properties of 3-[2-(2-carbazol-9-ylphenyl)phenyl]-22-phenyl-10-oxa-15,22,24-triaza-3-borahexacyclo[12.10.0.02,11.04,9.015,23.016,21]tetracosa-1(14),2(11),4,6,8,12,16,18,20,23-decaene?

3-[2-(2-carbazol-9-ylphenyl)phenyl]-22-phenyl-10-oxa-15,22,24-triaza-3-borahexacyclo[12.10.0.02,11.04,9.015,23.016,21]tetracosa-1(14),2(11),4,6,8,12,16,18,20,23-decaene has a molecular weight of 702.63 g/mol, XLogP of 9.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(2-carbazol-9-ylphenyl)phenyl]-22-phenyl-10-oxa-15,22,24-triaza-3-borahexacyclo[12.10.0.02,11.04,9.015,23.016,21]tetracosa-1(14),2(11),4,6,8,12,16,18,20,23-decaene is sourced from PubChem (CID 166586897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).