11-carbazol-9-yl-4,18-dideuterio-8,14-bis(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene

C54H36BN3 — CID 164936357

About 11-carbazol-9-yl-4,18-dideuterio-8,14-bis(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene

11-carbazol-9-yl-4,18-dideuterio-8,14-bis(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene (PubChem CID 164936357) has the molecular formula C54H36BN3 and a molecular weight of 739.73 g/mol. Its IUPAC name is 11-carbazol-9-yl-4,18-dideuterio-8,14-bis(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene.

Molecular Properties

• Compound Name: 11-carbazol-9-yl-4,18-dideuterio-8,14-bis(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
• PubChem CID: 164936357
• Molecular Formula: C54H36BN3
• Molecular Weight: 739.73 g/mol
• Exact Mass: 739.31
• IUPAC Name: 11-carbazol-9-yl-4,18-dideuterio-8,14-bis(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
• SMILES: [2H]c1ccc2c(c1)B1c3cc([2H])ccc3N(c3ccc(-c4ccccc4)cc3)c3cc(-n4c5ccccc5c5ccccc54)cc(c31)N2c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C54H36BN3/c1-3-15-37(16-4-1)39-27-31-41(32-28-39)56-50-25-13-9-21-46(50)55-47-22-10-14-26-51(47)57(42-33-29-40(30-34-42)38-17-5-2-6-18-38)53-36-43(35-52(56)54(53)55)58-48-23-11-7-19-44(48)45-20-8-12-24-49(45)58/h1-36H/i9D,10D
• InChIKey: ZRECGAZFVJGXGI-QDRJLNDYSA-N
• XLogP: 12.20
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.73
LogP ≤ 5	12.20
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 11-carbazol-9-yl-4,18-dideuterio-8,14-bis(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The IUPAC name of 11-carbazol-9-yl-4,18-dideuterio-8,14-bis(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene (CID 164936357) is 11-carbazol-9-yl-4,18-dideuterio-8,14-bis(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene.

What is the SMILES notation for 11-carbazol-9-yl-4,18-dideuterio-8,14-bis(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The canonical SMILES for 11-carbazol-9-yl-4,18-dideuterio-8,14-bis(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene is [2H]c1ccc2c(c1)B1c3cc([2H])ccc3N(c3ccc(-c4ccccc4)cc3)c3cc(-n4c5ccccc5c5ccccc54)cc(c31)N2c1ccc(-c2ccccc2)cc1.

What is the InChIKey of 11-carbazol-9-yl-4,18-dideuterio-8,14-bis(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

The InChIKey is ZRECGAZFVJGXGI-QDRJLNDYSA-N. The full InChI is InChI=1S/C54H36BN3/c1-3-15-37(16-4-1)39-27-31-41(32-28-39)56-50-25-13-9-21-46(50)55-47-22-10-14-26-51(47)57(42-33-29-40(30-34-42)38-17-5-2-6-18-38)53-36-43(35-52(56)54(53)55)58-48-23-11-7-19-44(48)45-20-8-12-24-49(45)58/h1-36H/i9D,10D.

What are the key properties of 11-carbazol-9-yl-4,18-dideuterio-8,14-bis(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?

11-carbazol-9-yl-4,18-dideuterio-8,14-bis(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene has a molecular weight of 739.73 g/mol, XLogP of 12.20, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11-carbazol-9-yl-4,18-dideuterio-8,14-bis(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene is sourced from PubChem (CID 164936357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).