2-[(1Z)-buta-1,3-dienyl]-6-carbazol-9-yl-3-methyl-9-[4-[3-(4-phenylphenyl)quinoxalin-2-yl]phenyl]carbazole

C55H38N4 — CID 146375104

About 2-[(1Z)-buta-1,3-dienyl]-6-carbazol-9-yl-3-methyl-9-[4-[3-(4-phenylphenyl)quinoxalin-2-yl]phenyl]carbazole

2-[(1Z)-buta-1,3-dienyl]-6-carbazol-9-yl-3-methyl-9-[4-[3-(4-phenylphenyl)quinoxalin-2-yl]phenyl]carbazole (PubChem CID 146375104) has the molecular formula C55H38N4 and a molecular weight of 754.94 g/mol. Its IUPAC name is 2-[(1Z)-buta-1,3-dienyl]-6-carbazol-9-yl-3-methyl-9-[4-[3-(4-phenylphenyl)quinoxalin-2-yl]phenyl]carbazole.

Molecular Properties

• Compound Name: 2-[(1Z)-buta-1,3-dienyl]-6-carbazol-9-yl-3-methyl-9-[4-[3-(4-phenylphenyl)quinoxalin-2-yl]phenyl]carbazole
• PubChem CID: 146375104
• Molecular Formula: C55H38N4
• Molecular Weight: 754.94 g/mol
• Exact Mass: 754.31
• IUPAC Name: 2-[(1Z)-buta-1,3-dienyl]-6-carbazol-9-yl-3-methyl-9-[4-[3-(4-phenylphenyl)quinoxalin-2-yl]phenyl]carbazole
• SMILES: C=C/C=C\c1cc2c(cc1C)c1cc(-n3c4ccccc4c4ccccc43)ccc1n2-c1ccc(-c2nc3ccccc3nc2-c2ccc(-c3ccccc3)cc2)cc1
• InChI: InChI=1S/C55H38N4/c1-3-4-14-41-34-53-46(33-36(41)2)47-35-43(59-50-21-12-8-17-44(50)45-18-9-13-22-51(45)59)31-32-52(47)58(53)42-29-27-40(28-30-42)55-54(56-48-19-10-11-20-49(48)57-55)39-25-23-38(24-26-39)37-15-6-5-7-16-37/h3-35H,1H2,2H3/b14-4-
• InChIKey: GILWAEBHLMZGGE-CPSFFCFKSA-N
• XLogP: 14.33
• TPSA: 35.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.94
LogP ≤ 5	14.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(1Z)-buta-1,3-dienyl]-6-carbazol-9-yl-3-methyl-9-[4-[3-(4-phenylphenyl)quinoxalin-2-yl]phenyl]carbazole?

The IUPAC name of 2-[(1Z)-buta-1,3-dienyl]-6-carbazol-9-yl-3-methyl-9-[4-[3-(4-phenylphenyl)quinoxalin-2-yl]phenyl]carbazole (CID 146375104) is 2-[(1Z)-buta-1,3-dienyl]-6-carbazol-9-yl-3-methyl-9-[4-[3-(4-phenylphenyl)quinoxalin-2-yl]phenyl]carbazole.

What is the SMILES notation for 2-[(1Z)-buta-1,3-dienyl]-6-carbazol-9-yl-3-methyl-9-[4-[3-(4-phenylphenyl)quinoxalin-2-yl]phenyl]carbazole?

The canonical SMILES for 2-[(1Z)-buta-1,3-dienyl]-6-carbazol-9-yl-3-methyl-9-[4-[3-(4-phenylphenyl)quinoxalin-2-yl]phenyl]carbazole is C=C/C=C\c1cc2c(cc1C)c1cc(-n3c4ccccc4c4ccccc43)ccc1n2-c1ccc(-c2nc3ccccc3nc2-c2ccc(-c3ccccc3)cc2)cc1.

What is the InChIKey of 2-[(1Z)-buta-1,3-dienyl]-6-carbazol-9-yl-3-methyl-9-[4-[3-(4-phenylphenyl)quinoxalin-2-yl]phenyl]carbazole?

The InChIKey is GILWAEBHLMZGGE-CPSFFCFKSA-N. The full InChI is InChI=1S/C55H38N4/c1-3-4-14-41-34-53-46(33-36(41)2)47-35-43(59-50-21-12-8-17-44(50)45-18-9-13-22-51(45)59)31-32-52(47)58(53)42-29-27-40(28-30-42)55-54(56-48-19-10-11-20-49(48)57-55)39-25-23-38(24-26-39)37-15-6-5-7-16-37/h3-35H,1H2,2H3/b14-4-.

What are the key properties of 2-[(1Z)-buta-1,3-dienyl]-6-carbazol-9-yl-3-methyl-9-[4-[3-(4-phenylphenyl)quinoxalin-2-yl]phenyl]carbazole?

2-[(1Z)-buta-1,3-dienyl]-6-carbazol-9-yl-3-methyl-9-[4-[3-(4-phenylphenyl)quinoxalin-2-yl]phenyl]carbazole has a molecular weight of 754.94 g/mol, XLogP of 14.33, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1Z)-buta-1,3-dienyl]-6-carbazol-9-yl-3-methyl-9-[4-[3-(4-phenylphenyl)quinoxalin-2-yl]phenyl]carbazole is sourced from PubChem (CID 146375104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).