3-[9-[4-[3-[(3E)-penta-1,3-dien-3-yl]phenyl]phenyl]carbazol-3-yl]-9-(2-phenylphenyl)carbazole

C53H38N2 — CID 171812828

About 3-[9-[4-[3-[(3E)-penta-1,3-dien-3-yl]phenyl]phenyl]carbazol-3-yl]-9-(2-phenylphenyl)carbazole

3-[9-[4-[3-[(3E)-penta-1,3-dien-3-yl]phenyl]phenyl]carbazol-3-yl]-9-(2-phenylphenyl)carbazole (PubChem CID 171812828) has the molecular formula C53H38N2 and a molecular weight of 702.90 g/mol. Its IUPAC name is 3-[9-[4-[3-[(3E)-penta-1,3-dien-3-yl]phenyl]phenyl]carbazol-3-yl]-9-(2-phenylphenyl)carbazole.

Molecular Properties

• Compound Name: 3-[9-[4-[3-[(3E)-penta-1,3-dien-3-yl]phenyl]phenyl]carbazol-3-yl]-9-(2-phenylphenyl)carbazole
• PubChem CID: 171812828
• Molecular Formula: C53H38N2
• Molecular Weight: 702.90 g/mol
• Exact Mass: 702.30
• IUPAC Name: 3-[9-[4-[3-[(3E)-penta-1,3-dien-3-yl]phenyl]phenyl]carbazol-3-yl]-9-(2-phenylphenyl)carbazole
• SMILES: C=C/C(=C\C)c1cccc(-c2ccc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5-c5ccccc5)ccc43)cc2)c1
• InChI: InChI=1S/C53H38N2/c1-3-36(4-2)39-17-14-18-40(33-39)37-25-29-43(30-26-37)54-50-23-12-9-20-45(50)47-34-41(27-31-52(47)54)42-28-32-53-48(35-42)46-21-10-13-24-51(46)55(53)49-22-11-8-19-44(49)38-15-6-5-7-16-38/h3-35H,1H2,2H3/b36-4+
• InChIKey: XSUXQTJHCBPOCV-AWEBNSRKSA-N
• XLogP: 14.47
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	702.90
LogP ≤ 5	14.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[9-[4-[3-[(3E)-penta-1,3-dien-3-yl]phenyl]phenyl]carbazol-3-yl]-9-(2-phenylphenyl)carbazole?

The IUPAC name of 3-[9-[4-[3-[(3E)-penta-1,3-dien-3-yl]phenyl]phenyl]carbazol-3-yl]-9-(2-phenylphenyl)carbazole (CID 171812828) is 3-[9-[4-[3-[(3E)-penta-1,3-dien-3-yl]phenyl]phenyl]carbazol-3-yl]-9-(2-phenylphenyl)carbazole.

What is the SMILES notation for 3-[9-[4-[3-[(3E)-penta-1,3-dien-3-yl]phenyl]phenyl]carbazol-3-yl]-9-(2-phenylphenyl)carbazole?

The canonical SMILES for 3-[9-[4-[3-[(3E)-penta-1,3-dien-3-yl]phenyl]phenyl]carbazol-3-yl]-9-(2-phenylphenyl)carbazole is C=C/C(=C\C)c1cccc(-c2ccc(-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5-c5ccccc5)ccc43)cc2)c1.

What is the InChIKey of 3-[9-[4-[3-[(3E)-penta-1,3-dien-3-yl]phenyl]phenyl]carbazol-3-yl]-9-(2-phenylphenyl)carbazole?

The InChIKey is XSUXQTJHCBPOCV-AWEBNSRKSA-N. The full InChI is InChI=1S/C53H38N2/c1-3-36(4-2)39-17-14-18-40(33-39)37-25-29-43(30-26-37)54-50-23-12-9-20-45(50)47-34-41(27-31-52(47)54)42-28-32-53-48(35-42)46-21-10-13-24-51(46)55(53)49-22-11-8-19-44(49)38-15-6-5-7-16-38/h3-35H,1H2,2H3/b36-4+.

What are the key properties of 3-[9-[4-[3-[(3E)-penta-1,3-dien-3-yl]phenyl]phenyl]carbazol-3-yl]-9-(2-phenylphenyl)carbazole?

3-[9-[4-[3-[(3E)-penta-1,3-dien-3-yl]phenyl]phenyl]carbazol-3-yl]-9-(2-phenylphenyl)carbazole has a molecular weight of 702.90 g/mol, XLogP of 14.47, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9-[4-[3-[(3E)-penta-1,3-dien-3-yl]phenyl]phenyl]carbazol-3-yl]-9-(2-phenylphenyl)carbazole is sourced from PubChem (CID 171812828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).