(3Z)-penta-1,3-diene;3-(9-phenylcarbazol-3-yl)-9-[2-(3-phenylphenyl)phenyl]carbazole

C53H40N2 — CID 142314955

About (3Z)-penta-1,3-diene;3-(9-phenylcarbazol-3-yl)-9-[2-(3-phenylphenyl)phenyl]carbazole

(3Z)-penta-1,3-diene;3-(9-phenylcarbazol-3-yl)-9-[2-(3-phenylphenyl)phenyl]carbazole (PubChem CID 142314955) has the molecular formula C53H40N2 and a molecular weight of 704.92 g/mol. Its IUPAC name is (3Z)-penta-1,3-diene;3-(9-phenylcarbazol-3-yl)-9-[2-(3-phenylphenyl)phenyl]carbazole.

Molecular Properties

• Compound Name: (3Z)-penta-1,3-diene;3-(9-phenylcarbazol-3-yl)-9-[2-(3-phenylphenyl)phenyl]carbazole
• PubChem CID: 142314955
• Molecular Formula: C53H40N2
• Molecular Weight: 704.92 g/mol
• Exact Mass: 704.32
• IUPAC Name: (3Z)-penta-1,3-diene;3-(9-phenylcarbazol-3-yl)-9-[2-(3-phenylphenyl)phenyl]carbazole
• SMILES: C=C/C=C\C.c1ccc(-c2cccc(-c3ccccc3-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)ccc43)c2)cc1
• InChI: InChI=1S/C48H32N2.C5H8/c1-3-14-33(15-4-1)34-16-13-17-37(30-34)39-20-7-10-23-44(39)50-46-25-12-9-22-41(46)43-32-36(27-29-48(43)50)35-26-28-47-42(31-35)40-21-8-11-24-45(40)49(47)38-18-5-2-6-19-38;1-3-5-4-2/h1-32H;3-5H,1H2,2H3/b;5-4-
• InChIKey: DIGWYGIJKJYWAV-GUHKXDMSSA-N
• XLogP: 14.63
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.92
LogP ≤ 5	14.63
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 (3Z)-penta-1,3-diene;3-(9-phenylcarbazol-3-yl)-9-[2-(3-phenylphenyl)phenyl]carbazole?

The IUPAC name of (3Z)-penta-1,3-diene;3-(9-phenylcarbazol-3-yl)-9-[2-(3-phenylphenyl)phenyl]carbazole (CID 142314955) is (3Z)-penta-1,3-diene;3-(9-phenylcarbazol-3-yl)-9-[2-(3-phenylphenyl)phenyl]carbazole.

What is the SMILES notation for (3Z)-penta-1,3-diene;3-(9-phenylcarbazol-3-yl)-9-[2-(3-phenylphenyl)phenyl]carbazole?

The canonical SMILES for (3Z)-penta-1,3-diene;3-(9-phenylcarbazol-3-yl)-9-[2-(3-phenylphenyl)phenyl]carbazole is C=C/C=C\C.c1ccc(-c2cccc(-c3ccccc3-n3c4ccccc4c4cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)ccc43)c2)cc1.

What is the InChIKey of (3Z)-penta-1,3-diene;3-(9-phenylcarbazol-3-yl)-9-[2-(3-phenylphenyl)phenyl]carbazole?

The InChIKey is DIGWYGIJKJYWAV-GUHKXDMSSA-N. The full InChI is InChI=1S/C48H32N2.C5H8/c1-3-14-33(15-4-1)34-16-13-17-37(30-34)39-20-7-10-23-44(39)50-46-25-12-9-22-41(46)43-32-36(27-29-48(43)50)35-26-28-47-42(31-35)40-21-8-11-24-45(40)49(47)38-18-5-2-6-19-38;1-3-5-4-2/h1-32H;3-5H,1H2,2H3/b;5-4-.

What are the key properties of (3Z)-penta-1,3-diene;3-(9-phenylcarbazol-3-yl)-9-[2-(3-phenylphenyl)phenyl]carbazole?

(3Z)-penta-1,3-diene;3-(9-phenylcarbazol-3-yl)-9-[2-(3-phenylphenyl)phenyl]carbazole has a molecular weight of 704.92 g/mol, XLogP of 14.63, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-penta-1,3-diene;3-(9-phenylcarbazol-3-yl)-9-[2-(3-phenylphenyl)phenyl]carbazole is sourced from PubChem (CID 142314955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).