5,11-di(carbazol-9-yl)-8,14,14-triphenyl-1-aza-8-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene

C61H40BN3 — CID 155605447

About 5,11-di(carbazol-9-yl)-8,14,14-triphenyl-1-aza-8-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene

5,11-di(carbazol-9-yl)-8,14,14-triphenyl-1-aza-8-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene (PubChem CID 155605447) has the molecular formula C61H40BN3 and a molecular weight of 825.82 g/mol. Its IUPAC name is 5,11-di(carbazol-9-yl)-8,14,14-triphenyl-1-aza-8-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene.

Molecular Properties

• Compound Name: 5,11-di(carbazol-9-yl)-8,14,14-triphenyl-1-aza-8-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
• PubChem CID: 155605447
• Molecular Formula: C61H40BN3
• Molecular Weight: 825.82 g/mol
• Exact Mass: 825.33
• IUPAC Name: 5,11-di(carbazol-9-yl)-8,14,14-triphenyl-1-aza-8-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
• SMILES: c1ccc(B2c3cc(-n4c5ccccc5c5ccccc54)ccc3N3c4ccccc4C(c4ccccc4)(c4ccccc4)c4cc(-n5c6ccccc6c6ccccc65)cc2c43)cc1
• InChI: InChI=1S/C61H40BN3/c1-4-20-41(21-5-1)61(42-22-6-2-7-23-42)50-30-14-19-35-58(50)65-59-37-36-44(63-54-31-15-10-26-46(54)47-27-11-16-32-55(47)63)39-52(59)62(43-24-8-3-9-25-43)53-40-45(38-51(61)60(53)65)64-56-33-17-12-28-48(56)49-29-13-18-34-57(49)64/h1-40H
• InChIKey: MTZXCGZZQMPCGW-UHFFFAOYSA-N
• XLogP: 12.88
• TPSA: 13.10 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.82
LogP ≤ 5	12.88
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 5,11-di(carbazol-9-yl)-8,14,14-triphenyl-1-aza-8-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?

The IUPAC name of 5,11-di(carbazol-9-yl)-8,14,14-triphenyl-1-aza-8-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene (CID 155605447) is 5,11-di(carbazol-9-yl)-8,14,14-triphenyl-1-aza-8-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene.

What is the SMILES notation for 5,11-di(carbazol-9-yl)-8,14,14-triphenyl-1-aza-8-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?

The canonical SMILES for 5,11-di(carbazol-9-yl)-8,14,14-triphenyl-1-aza-8-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene is c1ccc(B2c3cc(-n4c5ccccc5c5ccccc54)ccc3N3c4ccccc4C(c4ccccc4)(c4ccccc4)c4cc(-n5c6ccccc6c6ccccc65)cc2c43)cc1.

What is the InChIKey of 5,11-di(carbazol-9-yl)-8,14,14-triphenyl-1-aza-8-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?

The InChIKey is MTZXCGZZQMPCGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H40BN3/c1-4-20-41(21-5-1)61(42-22-6-2-7-23-42)50-30-14-19-35-58(50)65-59-37-36-44(63-54-31-15-10-26-46(54)47-27-11-16-32-55(47)63)39-52(59)62(43-24-8-3-9-25-43)53-40-45(38-51(61)60(53)65)64-56-33-17-12-28-48(56)49-29-13-18-34-57(49)64/h1-40H.

What are the key properties of 5,11-di(carbazol-9-yl)-8,14,14-triphenyl-1-aza-8-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?

5,11-di(carbazol-9-yl)-8,14,14-triphenyl-1-aza-8-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene has a molecular weight of 825.82 g/mol, XLogP of 12.88, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5,11-di(carbazol-9-yl)-8,14,14-triphenyl-1-aza-8-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene is sourced from PubChem (CID 155605447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).