3-cyclohexa-2,4-dien-1-yl-N-[4-(3,5-diphenylphenyl)phenyl]-N-[3-(5-phenylbenzo[b]carbazol-11-yl)phenyl]aniline

C64H46N2 — CID 166659713

About 3-cyclohexa-2,4-dien-1-yl-N-[4-(3,5-diphenylphenyl)phenyl]-N-[3-(5-phenylbenzo[b]carbazol-11-yl)phenyl]aniline

3-cyclohexa-2,4-dien-1-yl-N-[4-(3,5-diphenylphenyl)phenyl]-N-[3-(5-phenylbenzo[b]carbazol-11-yl)phenyl]aniline (PubChem CID 166659713) has the molecular formula C64H46N2 and a molecular weight of 843.09 g/mol. Its IUPAC name is 3-cyclohexa-2,4-dien-1-yl-N-[4-(3,5-diphenylphenyl)phenyl]-N-[3-(5-phenylbenzo[b]carbazol-11-yl)phenyl]aniline.

Molecular Properties

• Compound Name: 3-cyclohexa-2,4-dien-1-yl-N-[4-(3,5-diphenylphenyl)phenyl]-N-[3-(5-phenylbenzo[b]carbazol-11-yl)phenyl]aniline
• PubChem CID: 166659713
• Molecular Formula: C64H46N2
• Molecular Weight: 843.09 g/mol
• Exact Mass: 842.37
• IUPAC Name: 3-cyclohexa-2,4-dien-1-yl-N-[4-(3,5-diphenylphenyl)phenyl]-N-[3-(5-phenylbenzo[b]carbazol-11-yl)phenyl]aniline
• SMILES: C1=CCC(c2cccc(N(c3ccc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)cc3)c3cccc(-c4c5ccccc5cc5c4c4ccccc4n5-c4ccccc4)c3)c2)C=C1
• InChI: InChI=1S/C64H46N2/c1-5-19-45(20-6-1)49-26-17-30-57(42-49)65(56-37-35-48(36-38-56)54-40-52(46-21-7-2-8-22-46)39-53(41-54)47-23-9-3-10-24-47)58-31-18-27-51(43-58)63-59-32-14-13-25-50(59)44-62-64(63)60-33-15-16-34-61(60)66(62)55-28-11-4-12-29-55/h1-19,21-45H,20H2
• InChIKey: JBSCZDDVQQFHOM-UHFFFAOYSA-N
• XLogP: 17.67
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.09
LogP ≤ 5	17.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexa-2,4-dien-1-yl-N-[4-(3,5-diphenylphenyl)phenyl]-N-[3-(5-phenylbenzo[b]carbazol-11-yl)phenyl]aniline?

The IUPAC name of 3-cyclohexa-2,4-dien-1-yl-N-[4-(3,5-diphenylphenyl)phenyl]-N-[3-(5-phenylbenzo[b]carbazol-11-yl)phenyl]aniline (CID 166659713) is 3-cyclohexa-2,4-dien-1-yl-N-[4-(3,5-diphenylphenyl)phenyl]-N-[3-(5-phenylbenzo[b]carbazol-11-yl)phenyl]aniline.

What is the SMILES notation for 3-cyclohexa-2,4-dien-1-yl-N-[4-(3,5-diphenylphenyl)phenyl]-N-[3-(5-phenylbenzo[b]carbazol-11-yl)phenyl]aniline?

The canonical SMILES for 3-cyclohexa-2,4-dien-1-yl-N-[4-(3,5-diphenylphenyl)phenyl]-N-[3-(5-phenylbenzo[b]carbazol-11-yl)phenyl]aniline is C1=CCC(c2cccc(N(c3ccc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)cc3)c3cccc(-c4c5ccccc5cc5c4c4ccccc4n5-c4ccccc4)c3)c2)C=C1.

What is the InChIKey of 3-cyclohexa-2,4-dien-1-yl-N-[4-(3,5-diphenylphenyl)phenyl]-N-[3-(5-phenylbenzo[b]carbazol-11-yl)phenyl]aniline?

The InChIKey is JBSCZDDVQQFHOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H46N2/c1-5-19-45(20-6-1)49-26-17-30-57(42-49)65(56-37-35-48(36-38-56)54-40-52(46-21-7-2-8-22-46)39-53(41-54)47-23-9-3-10-24-47)58-31-18-27-51(43-58)63-59-32-14-13-25-50(59)44-62-64(63)60-33-15-16-34-61(60)66(62)55-28-11-4-12-29-55/h1-19,21-45H,20H2.

What are the key properties of 3-cyclohexa-2,4-dien-1-yl-N-[4-(3,5-diphenylphenyl)phenyl]-N-[3-(5-phenylbenzo[b]carbazol-11-yl)phenyl]aniline?

3-cyclohexa-2,4-dien-1-yl-N-[4-(3,5-diphenylphenyl)phenyl]-N-[3-(5-phenylbenzo[b]carbazol-11-yl)phenyl]aniline has a molecular weight of 843.09 g/mol, XLogP of 17.67, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclohexa-2,4-dien-1-yl-N-[4-(3,5-diphenylphenyl)phenyl]-N-[3-(5-phenylbenzo[b]carbazol-11-yl)phenyl]aniline is sourced from PubChem (CID 166659713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).