3-[4-[(E)-2-[4-(3-carbazol-9-ylphenyl)phenyl]ethenyl]phenyl]-9-(4-methylphenyl)carbazole

C51H36N2 — CID 59383633

About 3-[4-[(E)-2-[4-(3-carbazol-9-ylphenyl)phenyl]ethenyl]phenyl]-9-(4-methylphenyl)carbazole

3-[4-[(E)-2-[4-(3-carbazol-9-ylphenyl)phenyl]ethenyl]phenyl]-9-(4-methylphenyl)carbazole (PubChem CID 59383633) has the molecular formula C51H36N2 and a molecular weight of 676.86 g/mol. Its IUPAC name is 3-[4-[(E)-2-[4-(3-carbazol-9-ylphenyl)phenyl]ethenyl]phenyl]-9-(4-methylphenyl)carbazole.

Molecular Properties

• Compound Name: 3-[4-[(E)-2-[4-(3-carbazol-9-ylphenyl)phenyl]ethenyl]phenyl]-9-(4-methylphenyl)carbazole
• PubChem CID: 59383633
• Molecular Formula: C51H36N2
• Molecular Weight: 676.86 g/mol
• Exact Mass: 676.29
• IUPAC Name: 3-[4-[(E)-2-[4-(3-carbazol-9-ylphenyl)phenyl]ethenyl]phenyl]-9-(4-methylphenyl)carbazole
• SMILES: Cc1ccc(-n2c3ccccc3c3cc(-c4ccc(/C=C/c5ccc(-c6cccc(-n7c8ccccc8c8ccccc87)c6)cc5)cc4)ccc32)cc1
• InChI: InChI=1S/C51H36N2/c1-35-17-30-42(31-18-35)52-50-16-7-4-13-46(50)47-34-41(29-32-51(47)52)39-27-23-37(24-28-39)20-19-36-21-25-38(26-22-36)40-9-8-10-43(33-40)53-48-14-5-2-11-44(48)45-12-3-6-15-49(45)53/h2-34H,1H3/b20-19+
• InChIKey: MYOWYGOVURKUHT-FMQUCBEESA-N
• XLogP: 13.69
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.86
LogP ≤ 5	13.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(E)-2-[4-(3-carbazol-9-ylphenyl)phenyl]ethenyl]phenyl]-9-(4-methylphenyl)carbazole?

The IUPAC name of 3-[4-[(E)-2-[4-(3-carbazol-9-ylphenyl)phenyl]ethenyl]phenyl]-9-(4-methylphenyl)carbazole (CID 59383633) is 3-[4-[(E)-2-[4-(3-carbazol-9-ylphenyl)phenyl]ethenyl]phenyl]-9-(4-methylphenyl)carbazole.

What is the SMILES notation for 3-[4-[(E)-2-[4-(3-carbazol-9-ylphenyl)phenyl]ethenyl]phenyl]-9-(4-methylphenyl)carbazole?

The canonical SMILES for 3-[4-[(E)-2-[4-(3-carbazol-9-ylphenyl)phenyl]ethenyl]phenyl]-9-(4-methylphenyl)carbazole is Cc1ccc(-n2c3ccccc3c3cc(-c4ccc(/C=C/c5ccc(-c6cccc(-n7c8ccccc8c8ccccc87)c6)cc5)cc4)ccc32)cc1.

What is the InChIKey of 3-[4-[(E)-2-[4-(3-carbazol-9-ylphenyl)phenyl]ethenyl]phenyl]-9-(4-methylphenyl)carbazole?

The InChIKey is MYOWYGOVURKUHT-FMQUCBEESA-N. The full InChI is InChI=1S/C51H36N2/c1-35-17-30-42(31-18-35)52-50-16-7-4-13-46(50)47-34-41(29-32-51(47)52)39-27-23-37(24-28-39)20-19-36-21-25-38(26-22-36)40-9-8-10-43(33-40)53-48-14-5-2-11-44(48)45-12-3-6-15-49(45)53/h2-34H,1H3/b20-19+.

What are the key properties of 3-[4-[(E)-2-[4-(3-carbazol-9-ylphenyl)phenyl]ethenyl]phenyl]-9-(4-methylphenyl)carbazole?

3-[4-[(E)-2-[4-(3-carbazol-9-ylphenyl)phenyl]ethenyl]phenyl]-9-(4-methylphenyl)carbazole has a molecular weight of 676.86 g/mol, XLogP of 13.69, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(E)-2-[4-(3-carbazol-9-ylphenyl)phenyl]ethenyl]phenyl]-9-(4-methylphenyl)carbazole is sourced from PubChem (CID 59383633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).