4-[5-(3,6-diphenylcarbazol-9-yl)cyclohepta-1,4,6-trien-1-yl]-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene

C61H42BN3 — CID 156626987

About 4-[5-(3,6-diphenylcarbazol-9-yl)cyclohepta-1,4,6-trien-1-yl]-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene

4-[5-(3,6-diphenylcarbazol-9-yl)cyclohepta-1,4,6-trien-1-yl]-8,14-diphenyl-8,14-diaza-1-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 156626987) has the molecular formula C61H42BN3 and a molecular weight of 827.84 g/mol. Its IUPAC name is 4-[5-(3,6-diphenylcarbazol-9-yl)cyclohepta-1,4,6-trien-1-yl]-8,14-diphenyl-8,14-diaza-1-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: 4-[5-(3,6-diphenylcarbazol-9-yl)cyclohepta-1,4,6-trien-1-yl]-8,14-diphenyl-8,14-diaza-1-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: 156626987
• Molecular Formula: C61H42BN3
• Molecular Weight: 827.84 g/mol
• Exact Mass: 827.35
• IUPAC Name: 4-[5-(3,6-diphenylcarbazol-9-yl)cyclohepta-1,4,6-trien-1-yl]-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
• SMILES: C1=CC(n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)=CCC=C1c1ccc2c(c1)B1c3ccccc3N(c3ccccc3)c3cccc(c31)N2c1ccccc1
• InChI: InChI=1S/C61H42BN3/c1-5-17-42(18-6-1)45-32-36-55-51(39-45)52-40-46(43-19-7-2-8-20-43)33-37-56(52)63(55)50-26-15-21-44(31-35-50)47-34-38-58-54(41-47)62-53-27-13-14-28-57(53)64(48-22-9-3-10-23-48)59-29-16-30-60(61(59)62)65(58)49-24-11-4-12-25-49/h1-14,16-41H,15H2
• InChIKey: OITKGCOYECOVIA-UHFFFAOYSA-N
• XLogP: 14.10
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	827.84
LogP ≤ 5	14.10
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 4-[5-(3,6-diphenylcarbazol-9-yl)cyclohepta-1,4,6-trien-1-yl]-8,14-diphenyl-8,14-diaza-1-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 4-[5-(3,6-diphenylcarbazol-9-yl)cyclohepta-1,4,6-trien-1-yl]-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene (CID 156626987) is 4-[5-(3,6-diphenylcarbazol-9-yl)cyclohepta-1,4,6-trien-1-yl]-8,14-diphenyl-8,14-diaza-1-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 4-[5-(3,6-diphenylcarbazol-9-yl)cyclohepta-1,4,6-trien-1-yl]-8,14-diphenyl-8,14-diaza-1-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 4-[5-(3,6-diphenylcarbazol-9-yl)cyclohepta-1,4,6-trien-1-yl]-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene is C1=CC(n2c3ccc(-c4ccccc4)cc3c3cc(-c4ccccc4)ccc32)=CCC=C1c1ccc2c(c1)B1c3ccccc3N(c3ccccc3)c3cccc(c31)N2c1ccccc1.

What is the InChIKey of 4-[5-(3,6-diphenylcarbazol-9-yl)cyclohepta-1,4,6-trien-1-yl]-8,14-diphenyl-8,14-diaza-1-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 OITKGCOYECOVIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H42BN3/c1-5-17-42(18-6-1)45-32-36-55-51(39-45)52-40-46(43-19-7-2-8-20-43)33-37-56(52)63(55)50-26-15-21-44(31-35-50)47-34-38-58-54(41-47)62-53-27-13-14-28-57(53)64(48-22-9-3-10-23-48)59-29-16-30-60(61(59)62)65(58)49-24-11-4-12-25-49/h1-14,16-41H,15H2.

What are the key properties of 4-[5-(3,6-diphenylcarbazol-9-yl)cyclohepta-1,4,6-trien-1-yl]-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?

4-[5-(3,6-diphenylcarbazol-9-yl)cyclohepta-1,4,6-trien-1-yl]-8,14-diphenyl-8,14-diaza-1-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 827.84 g/mol, XLogP of 14.10, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(3,6-diphenylcarbazol-9-yl)cyclohepta-1,4,6-trien-1-yl]-8,14-diphenyl-8,14-diaza-1-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 156626987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).