2-[9-[4-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-benzofuran-7-yl]phenyl]carbazol-3-yl]-6-phenylbenzimidazolo[1,2-a]benzimidazole

C50H34N4O — CID 145283704

About 2-[9-[4-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-benzofuran-7-yl]phenyl]carbazol-3-yl]-6-phenylbenzimidazolo[1,2-a]benzimidazole

2-[9-[4-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-benzofuran-7-yl]phenyl]carbazol-3-yl]-6-phenylbenzimidazolo[1,2-a]benzimidazole (PubChem CID 145283704) has the molecular formula C50H34N4O and a molecular weight of 706.85 g/mol. Its IUPAC name is 2-[9-[4-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-benzofuran-7-yl]phenyl]carbazol-3-yl]-6-phenylbenzimidazolo[1,2-a]benzimidazole.

Molecular Properties

• Compound Name: 2-[9-[4-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-benzofuran-7-yl]phenyl]carbazol-3-yl]-6-phenylbenzimidazolo[1,2-a]benzimidazole
• PubChem CID: 145283704
• Molecular Formula: C50H34N4O
• Molecular Weight: 706.85 g/mol
• Exact Mass: 706.27
• IUPAC Name: 2-[9-[4-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-benzofuran-7-yl]phenyl]carbazol-3-yl]-6-phenylbenzimidazolo[1,2-a]benzimidazole
• SMILES: C=C/C=C\c1oc2c(-c3ccc(-n4c5ccccc5c5cc(-c6ccc7nc8n(-c9ccccc9)c9ccccc9n8c7c6)ccc54)cc3)cccc2c1C
• InChI: InChI=1S/C50H34N4O/c1-3-4-21-48-32(2)38-16-12-17-39(49(38)55-48)33-22-26-37(27-23-33)52-43-18-9-8-15-40(43)41-30-34(25-29-44(41)52)35-24-28-42-47(31-35)54-46-20-11-10-19-45(46)53(50(54)51-42)36-13-6-5-7-14-36/h3-31H,1H2,2H3/b21-4-
• InChIKey: MLZIKFYWROMWMX-IGLQUIOVSA-N
• XLogP: 13.12
• TPSA: 40.30 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.85
LogP ≤ 5	13.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[9-[4-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-benzofuran-7-yl]phenyl]carbazol-3-yl]-6-phenylbenzimidazolo[1,2-a]benzimidazole?

The IUPAC name of 2-[9-[4-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-benzofuran-7-yl]phenyl]carbazol-3-yl]-6-phenylbenzimidazolo[1,2-a]benzimidazole (CID 145283704) is 2-[9-[4-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-benzofuran-7-yl]phenyl]carbazol-3-yl]-6-phenylbenzimidazolo[1,2-a]benzimidazole.

What is the SMILES notation for 2-[9-[4-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-benzofuran-7-yl]phenyl]carbazol-3-yl]-6-phenylbenzimidazolo[1,2-a]benzimidazole?

The canonical SMILES for 2-[9-[4-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-benzofuran-7-yl]phenyl]carbazol-3-yl]-6-phenylbenzimidazolo[1,2-a]benzimidazole is C=C/C=C\c1oc2c(-c3ccc(-n4c5ccccc5c5cc(-c6ccc7nc8n(-c9ccccc9)c9ccccc9n8c7c6)ccc54)cc3)cccc2c1C.

What is the InChIKey of 2-[9-[4-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-benzofuran-7-yl]phenyl]carbazol-3-yl]-6-phenylbenzimidazolo[1,2-a]benzimidazole?

The InChIKey is MLZIKFYWROMWMX-IGLQUIOVSA-N. The full InChI is InChI=1S/C50H34N4O/c1-3-4-21-48-32(2)38-16-12-17-39(49(38)55-48)33-22-26-37(27-23-33)52-43-18-9-8-15-40(43)41-30-34(25-29-44(41)52)35-24-28-42-47(31-35)54-46-20-11-10-19-45(46)53(50(54)51-42)36-13-6-5-7-14-36/h3-31H,1H2,2H3/b21-4-.

What are the key properties of 2-[9-[4-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-benzofuran-7-yl]phenyl]carbazol-3-yl]-6-phenylbenzimidazolo[1,2-a]benzimidazole?

2-[9-[4-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-benzofuran-7-yl]phenyl]carbazol-3-yl]-6-phenylbenzimidazolo[1,2-a]benzimidazole has a molecular weight of 706.85 g/mol, XLogP of 13.12, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9-[4-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-benzofuran-7-yl]phenyl]carbazol-3-yl]-6-phenylbenzimidazolo[1,2-a]benzimidazole is sourced from PubChem (CID 145283704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).