3-[(3E)-hexa-1,3,5-trien-3-yl]-9-phenyl-6-[6-phenyl-9-(4-phenylphenyl)carbazol-3-yl]carbazole

C54H38N2 — CID 142521124

About 3-[(3E)-hexa-1,3,5-trien-3-yl]-9-phenyl-6-[6-phenyl-9-(4-phenylphenyl)carbazol-3-yl]carbazole

3-[(3E)-hexa-1,3,5-trien-3-yl]-9-phenyl-6-[6-phenyl-9-(4-phenylphenyl)carbazol-3-yl]carbazole (PubChem CID 142521124) has the molecular formula C54H38N2 and a molecular weight of 714.91 g/mol. Its IUPAC name is 3-[(3E)-hexa-1,3,5-trien-3-yl]-9-phenyl-6-[6-phenyl-9-(4-phenylphenyl)carbazol-3-yl]carbazole.

Molecular Properties

• Compound Name: 3-[(3E)-hexa-1,3,5-trien-3-yl]-9-phenyl-6-[6-phenyl-9-(4-phenylphenyl)carbazol-3-yl]carbazole
• PubChem CID: 142521124
• Molecular Formula: C54H38N2
• Molecular Weight: 714.91 g/mol
• Exact Mass: 714.30
• IUPAC Name: 3-[(3E)-hexa-1,3,5-trien-3-yl]-9-phenyl-6-[6-phenyl-9-(4-phenylphenyl)carbazol-3-yl]carbazole
• SMILES: C=C/C=C(\C=C)c1ccc2c(c1)c1cc(-c3ccc4c(c3)c3cc(-c5ccccc5)ccc3n4-c3ccc(-c4ccccc4)cc3)ccc1n2-c1ccccc1
• InChI: InChI=1S/C54H38N2/c1-3-14-37(4-2)41-23-29-51-47(33-41)49-35-43(25-31-52(49)55(51)45-19-12-7-13-20-45)44-26-32-54-50(36-44)48-34-42(39-17-10-6-11-18-39)24-30-53(48)56(54)46-27-21-40(22-28-46)38-15-8-5-9-16-38/h3-36H,1-2H2/b37-14+
• InChIKey: DDPSTQBHUMMKMM-JAVCYFNSSA-N
• XLogP: 14.64
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.91
LogP ≤ 5	14.64
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-[(3E)-hexa-1,3,5-trien-3-yl]-9-phenyl-6-[6-phenyl-9-(4-phenylphenyl)carbazol-3-yl]carbazole?

The IUPAC name of 3-[(3E)-hexa-1,3,5-trien-3-yl]-9-phenyl-6-[6-phenyl-9-(4-phenylphenyl)carbazol-3-yl]carbazole (CID 142521124) is 3-[(3E)-hexa-1,3,5-trien-3-yl]-9-phenyl-6-[6-phenyl-9-(4-phenylphenyl)carbazol-3-yl]carbazole.

What is the SMILES notation for 3-[(3E)-hexa-1,3,5-trien-3-yl]-9-phenyl-6-[6-phenyl-9-(4-phenylphenyl)carbazol-3-yl]carbazole?

The canonical SMILES for 3-[(3E)-hexa-1,3,5-trien-3-yl]-9-phenyl-6-[6-phenyl-9-(4-phenylphenyl)carbazol-3-yl]carbazole is C=C/C=C(\C=C)c1ccc2c(c1)c1cc(-c3ccc4c(c3)c3cc(-c5ccccc5)ccc3n4-c3ccc(-c4ccccc4)cc3)ccc1n2-c1ccccc1.

What is the InChIKey of 3-[(3E)-hexa-1,3,5-trien-3-yl]-9-phenyl-6-[6-phenyl-9-(4-phenylphenyl)carbazol-3-yl]carbazole?

The InChIKey is DDPSTQBHUMMKMM-JAVCYFNSSA-N. The full InChI is InChI=1S/C54H38N2/c1-3-14-37(4-2)41-23-29-51-47(33-41)49-35-43(25-31-52(49)55(51)45-19-12-7-13-20-45)44-26-32-54-50(36-44)48-34-42(39-17-10-6-11-18-39)24-30-53(48)56(54)46-27-21-40(22-28-46)38-15-8-5-9-16-38/h3-36H,1-2H2/b37-14+.

What are the key properties of 3-[(3E)-hexa-1,3,5-trien-3-yl]-9-phenyl-6-[6-phenyl-9-(4-phenylphenyl)carbazol-3-yl]carbazole?

3-[(3E)-hexa-1,3,5-trien-3-yl]-9-phenyl-6-[6-phenyl-9-(4-phenylphenyl)carbazol-3-yl]carbazole has a molecular weight of 714.91 g/mol, XLogP of 14.64, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3E)-hexa-1,3,5-trien-3-yl]-9-phenyl-6-[6-phenyl-9-(4-phenylphenyl)carbazol-3-yl]carbazole is sourced from PubChem (CID 142521124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).