10-carbazol-9-yl-4,18-dimethyl-8,14-bis(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

C46H36BN3 — CID 163788496

About 10-carbazol-9-yl-4,18-dimethyl-8,14-bis(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

10-carbazol-9-yl-4,18-dimethyl-8,14-bis(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (PubChem CID 163788496) has the molecular formula C46H36BN3 and a molecular weight of 641.63 g/mol. Its IUPAC name is 10-carbazol-9-yl-4,18-dimethyl-8,14-bis(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 10-carbazol-9-yl-4,18-dimethyl-8,14-bis(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• PubChem CID: 163788496
• Molecular Formula: C46H36BN3
• Molecular Weight: 641.63 g/mol
• Exact Mass: 641.30
• IUPAC Name: 10-carbazol-9-yl-4,18-dimethyl-8,14-bis(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• SMILES: Cc1ccc(N2c3ccc(C)cc3B3c4cc(C)ccc4N(c4ccc(C)cc4)c4c(-n5c6ccccc6c6ccccc65)ccc2c43)cc1
• InChI: InChI=1S/C46H36BN3/c1-29-13-19-33(20-14-29)48-41-23-17-31(3)27-37(41)47-38-28-32(4)18-24-42(38)49(34-21-15-30(2)16-22-34)46-44(26-25-43(48)45(46)47)50-39-11-7-5-9-35(39)36-10-6-8-12-40(36)50/h5-28H,1-4H3
• InChIKey: MUQGLBXGLUYUJM-UHFFFAOYSA-N
• XLogP: 10.10
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.63
LogP ≤ 5	10.10
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 10-carbazol-9-yl-4,18-dimethyl-8,14-bis(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The IUPAC name of 10-carbazol-9-yl-4,18-dimethyl-8,14-bis(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (CID 163788496) is 10-carbazol-9-yl-4,18-dimethyl-8,14-bis(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

What is the SMILES notation for 10-carbazol-9-yl-4,18-dimethyl-8,14-bis(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The canonical SMILES for 10-carbazol-9-yl-4,18-dimethyl-8,14-bis(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is Cc1ccc(N2c3ccc(C)cc3B3c4cc(C)ccc4N(c4ccc(C)cc4)c4c(-n5c6ccccc6c6ccccc65)ccc2c43)cc1.

What is the InChIKey of 10-carbazol-9-yl-4,18-dimethyl-8,14-bis(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The InChIKey is MUQGLBXGLUYUJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H36BN3/c1-29-13-19-33(20-14-29)48-41-23-17-31(3)27-37(41)47-38-28-32(4)18-24-42(38)49(34-21-15-30(2)16-22-34)46-44(26-25-43(48)45(46)47)50-39-11-7-5-9-35(39)36-10-6-8-12-40(36)50/h5-28H,1-4H3.

What are the key properties of 10-carbazol-9-yl-4,18-dimethyl-8,14-bis(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

10-carbazol-9-yl-4,18-dimethyl-8,14-bis(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene has a molecular weight of 641.63 g/mol, XLogP of 10.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 10-carbazol-9-yl-4,18-dimethyl-8,14-bis(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is sourced from PubChem (CID 163788496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).