5-[3-[3-[3-(2,6-diphenylphenyl)carbazol-9-yl]carbazol-9-yl]phenyl]-6-phenylbenzo[c][1,2]benzazaborinine

C66H44BN3 — CID 168848142

About 5-[3-[3-[3-(2,6-diphenylphenyl)carbazol-9-yl]carbazol-9-yl]phenyl]-6-phenylbenzo[c][1,2]benzazaborinine

5-[3-[3-[3-(2,6-diphenylphenyl)carbazol-9-yl]carbazol-9-yl]phenyl]-6-phenylbenzo[c][1,2]benzazaborinine (PubChem CID 168848142) has the molecular formula C66H44BN3 and a molecular weight of 889.91 g/mol. Its IUPAC name is 5-[3-[3-[3-(2,6-diphenylphenyl)carbazol-9-yl]carbazol-9-yl]phenyl]-6-phenylbenzo[c][1,2]benzazaborinine.

Molecular Properties

• Compound Name: 5-[3-[3-[3-(2,6-diphenylphenyl)carbazol-9-yl]carbazol-9-yl]phenyl]-6-phenylbenzo[c][1,2]benzazaborinine
• PubChem CID: 168848142
• Molecular Formula: C66H44BN3
• Molecular Weight: 889.91 g/mol
• Exact Mass: 889.36
• IUPAC Name: 5-[3-[3-[3-(2,6-diphenylphenyl)carbazol-9-yl]carbazol-9-yl]phenyl]-6-phenylbenzo[c][1,2]benzazaborinine
• SMILES: c1ccc(B2c3ccccc3-c3ccccc3N2c2cccc(-n3c4ccccc4c4cc(-n5c6ccccc6c6cc(-c7c(-c8ccccc8)cccc7-c7ccccc7)ccc65)ccc43)c2)cc1
• InChI: InChI=1S/C66H44BN3/c1-4-20-45(21-5-1)52-32-19-33-53(46-22-6-2-7-23-46)66(52)47-38-40-63-58(42-47)56-30-11-15-35-61(56)69(63)50-39-41-64-59(44-50)57-31-12-16-36-62(57)68(64)49-26-18-27-51(43-49)70-65-37-17-13-29-55(65)54-28-10-14-34-60(54)67(70)48-24-8-3-9-25-48/h1-44H
• InChIKey: CYJZSPLVWHEJPC-UHFFFAOYSA-N
• XLogP: 15.81
• TPSA: 13.10 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	889.91
LogP ≤ 5	15.81
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-[3-[3-[3-(2,6-diphenylphenyl)carbazol-9-yl]carbazol-9-yl]phenyl]-6-phenylbenzo[c][1,2]benzazaborinine?

The IUPAC name of 5-[3-[3-[3-(2,6-diphenylphenyl)carbazol-9-yl]carbazol-9-yl]phenyl]-6-phenylbenzo[c][1,2]benzazaborinine (CID 168848142) is 5-[3-[3-[3-(2,6-diphenylphenyl)carbazol-9-yl]carbazol-9-yl]phenyl]-6-phenylbenzo[c][1,2]benzazaborinine.

What is the SMILES notation for 5-[3-[3-[3-(2,6-diphenylphenyl)carbazol-9-yl]carbazol-9-yl]phenyl]-6-phenylbenzo[c][1,2]benzazaborinine?

The canonical SMILES for 5-[3-[3-[3-(2,6-diphenylphenyl)carbazol-9-yl]carbazol-9-yl]phenyl]-6-phenylbenzo[c][1,2]benzazaborinine is c1ccc(B2c3ccccc3-c3ccccc3N2c2cccc(-n3c4ccccc4c4cc(-n5c6ccccc6c6cc(-c7c(-c8ccccc8)cccc7-c7ccccc7)ccc65)ccc43)c2)cc1.

What is the InChIKey of 5-[3-[3-[3-(2,6-diphenylphenyl)carbazol-9-yl]carbazol-9-yl]phenyl]-6-phenylbenzo[c][1,2]benzazaborinine?

The InChIKey is CYJZSPLVWHEJPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H44BN3/c1-4-20-45(21-5-1)52-32-19-33-53(46-22-6-2-7-23-46)66(52)47-38-40-63-58(42-47)56-30-11-15-35-61(56)69(63)50-39-41-64-59(44-50)57-31-12-16-36-62(57)68(64)49-26-18-27-51(43-49)70-65-37-17-13-29-55(65)54-28-10-14-34-60(54)67(70)48-24-8-3-9-25-48/h1-44H.

What are the key properties of 5-[3-[3-[3-(2,6-diphenylphenyl)carbazol-9-yl]carbazol-9-yl]phenyl]-6-phenylbenzo[c][1,2]benzazaborinine?

5-[3-[3-[3-(2,6-diphenylphenyl)carbazol-9-yl]carbazol-9-yl]phenyl]-6-phenylbenzo[c][1,2]benzazaborinine has a molecular weight of 889.91 g/mol, XLogP of 15.81, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[3-[3-(2,6-diphenylphenyl)carbazol-9-yl]carbazol-9-yl]phenyl]-6-phenylbenzo[c][1,2]benzazaborinine is sourced from PubChem (CID 168848142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).