2-[(Z)-1-[2-(2-methylphenyl)phenyl]prop-1-en-2-yl]-9-[4-[6-(4-methylphenyl)pyren-1-yl]phenyl]carbazole

C57H41N — CID 89259375

About 2-[(Z)-1-[2-(2-methylphenyl)phenyl]prop-1-en-2-yl]-9-[4-[6-(4-methylphenyl)pyren-1-yl]phenyl]carbazole

2-[(Z)-1-[2-(2-methylphenyl)phenyl]prop-1-en-2-yl]-9-[4-[6-(4-methylphenyl)pyren-1-yl]phenyl]carbazole (PubChem CID 89259375) has the molecular formula C57H41N and a molecular weight of 739.96 g/mol. Its IUPAC name is 2-[(Z)-1-[2-(2-methylphenyl)phenyl]prop-1-en-2-yl]-9-[4-[6-(4-methylphenyl)pyren-1-yl]phenyl]carbazole.

Molecular Properties

• Compound Name: 2-[(Z)-1-[2-(2-methylphenyl)phenyl]prop-1-en-2-yl]-9-[4-[6-(4-methylphenyl)pyren-1-yl]phenyl]carbazole
• PubChem CID: 89259375
• Molecular Formula: C57H41N
• Molecular Weight: 739.96 g/mol
• Exact Mass: 739.32
• IUPAC Name: 2-[(Z)-1-[2-(2-methylphenyl)phenyl]prop-1-en-2-yl]-9-[4-[6-(4-methylphenyl)pyren-1-yl]phenyl]carbazole
• SMILES: C/C(=C/c1ccccc1-c1ccccc1C)c1ccc2c3ccccc3n(-c3ccc(-c4ccc5ccc6c(-c7ccc(C)cc7)ccc7ccc4c5c76)cc3)c2c1
• InChI: InChI=1S/C57H41N/c1-36-16-18-39(19-17-36)48-29-22-41-25-33-53-49(30-23-42-24-32-52(48)56(41)57(42)53)40-20-27-45(28-21-40)58-54-15-9-8-14-50(54)51-31-26-43(35-55(51)58)38(3)34-44-11-5-7-13-47(44)46-12-6-4-10-37(46)2/h4-35H,1-3H3/b38-34-
• InChIKey: IQAHKBCSTGYSLJ-RXJYLVDRSA-N
• XLogP: 15.86
• TPSA: 4.93 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	739.96
LogP ≤ 5	15.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-1-[2-(2-methylphenyl)phenyl]prop-1-en-2-yl]-9-[4-[6-(4-methylphenyl)pyren-1-yl]phenyl]carbazole?

The IUPAC name of 2-[(Z)-1-[2-(2-methylphenyl)phenyl]prop-1-en-2-yl]-9-[4-[6-(4-methylphenyl)pyren-1-yl]phenyl]carbazole (CID 89259375) is 2-[(Z)-1-[2-(2-methylphenyl)phenyl]prop-1-en-2-yl]-9-[4-[6-(4-methylphenyl)pyren-1-yl]phenyl]carbazole.

What is the SMILES notation for 2-[(Z)-1-[2-(2-methylphenyl)phenyl]prop-1-en-2-yl]-9-[4-[6-(4-methylphenyl)pyren-1-yl]phenyl]carbazole?

The canonical SMILES for 2-[(Z)-1-[2-(2-methylphenyl)phenyl]prop-1-en-2-yl]-9-[4-[6-(4-methylphenyl)pyren-1-yl]phenyl]carbazole is C/C(=C/c1ccccc1-c1ccccc1C)c1ccc2c3ccccc3n(-c3ccc(-c4ccc5ccc6c(-c7ccc(C)cc7)ccc7ccc4c5c76)cc3)c2c1.

What is the InChIKey of 2-[(Z)-1-[2-(2-methylphenyl)phenyl]prop-1-en-2-yl]-9-[4-[6-(4-methylphenyl)pyren-1-yl]phenyl]carbazole?

The InChIKey is IQAHKBCSTGYSLJ-RXJYLVDRSA-N. The full InChI is InChI=1S/C57H41N/c1-36-16-18-39(19-17-36)48-29-22-41-25-33-53-49(30-23-42-24-32-52(48)56(41)57(42)53)40-20-27-45(28-21-40)58-54-15-9-8-14-50(54)51-31-26-43(35-55(51)58)38(3)34-44-11-5-7-13-47(44)46-12-6-4-10-37(46)2/h4-35H,1-3H3/b38-34-.

What are the key properties of 2-[(Z)-1-[2-(2-methylphenyl)phenyl]prop-1-en-2-yl]-9-[4-[6-(4-methylphenyl)pyren-1-yl]phenyl]carbazole?

2-[(Z)-1-[2-(2-methylphenyl)phenyl]prop-1-en-2-yl]-9-[4-[6-(4-methylphenyl)pyren-1-yl]phenyl]carbazole has a molecular weight of 739.96 g/mol, XLogP of 15.86, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(Z)-1-[2-(2-methylphenyl)phenyl]prop-1-en-2-yl]-9-[4-[6-(4-methylphenyl)pyren-1-yl]phenyl]carbazole is sourced from PubChem (CID 89259375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).