5-[3-[3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-2,5,6-triphenyl-4-pyridin-2-ylphenyl]phenyl]benzimidazolo[1,2-a]benzimidazole

C55H40N4 — CID 155147702

About 5-[3-[3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-2,5,6-triphenyl-4-pyridin-2-ylphenyl]phenyl]benzimidazolo[1,2-a]benzimidazole

5-[3-[3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-2,5,6-triphenyl-4-pyridin-2-ylphenyl]phenyl]benzimidazolo[1,2-a]benzimidazole (PubChem CID 155147702) has the molecular formula C55H40N4 and a molecular weight of 756.95 g/mol. Its IUPAC name is 5-[3-[3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-2,5,6-triphenyl-4-pyridin-2-ylphenyl]phenyl]benzimidazolo[1,2-a]benzimidazole.

Molecular Properties

• Compound Name: 5-[3-[3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-2,5,6-triphenyl-4-pyridin-2-ylphenyl]phenyl]benzimidazolo[1,2-a]benzimidazole
• PubChem CID: 155147702
• Molecular Formula: C55H40N4
• Molecular Weight: 756.95 g/mol
• Exact Mass: 756.33
• IUPAC Name: 5-[3-[3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-2,5,6-triphenyl-4-pyridin-2-ylphenyl]phenyl]benzimidazolo[1,2-a]benzimidazole
• SMILES: C=C/C=C\C=C(/C)c1c(-c2ccccc2)c(-c2cccc(-n3c4ccccc4n4c5ccccc5nc34)c2)c(-c2ccccc2)c(-c2ccccc2)c1-c1ccccn1
• InChI: InChI=1S/C55H40N4/c1-3-4-8-22-38(2)49-50(39-23-9-5-10-24-39)53(51(40-25-11-6-12-26-40)52(41-27-13-7-14-28-41)54(49)45-32-19-20-36-56-45)42-29-21-30-43(37-42)58-47-34-17-18-35-48(47)59-46-33-16-15-31-44(46)57-55(58)59/h3-37H,1H2,2H3/b8-4-,38-22+
• InChIKey: XXTQWKSGBAMGMZ-IWAJHJGJSA-N
• XLogP: 14.31
• TPSA: 35.12 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	756.95
LogP ≤ 5	14.31
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 5-[3-[3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-2,5,6-triphenyl-4-pyridin-2-ylphenyl]phenyl]benzimidazolo[1,2-a]benzimidazole?

The IUPAC name of 5-[3-[3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-2,5,6-triphenyl-4-pyridin-2-ylphenyl]phenyl]benzimidazolo[1,2-a]benzimidazole (CID 155147702) is 5-[3-[3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-2,5,6-triphenyl-4-pyridin-2-ylphenyl]phenyl]benzimidazolo[1,2-a]benzimidazole.

What is the SMILES notation for 5-[3-[3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-2,5,6-triphenyl-4-pyridin-2-ylphenyl]phenyl]benzimidazolo[1,2-a]benzimidazole?

The canonical SMILES for 5-[3-[3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-2,5,6-triphenyl-4-pyridin-2-ylphenyl]phenyl]benzimidazolo[1,2-a]benzimidazole is C=C/C=C\C=C(/C)c1c(-c2ccccc2)c(-c2cccc(-n3c4ccccc4n4c5ccccc5nc34)c2)c(-c2ccccc2)c(-c2ccccc2)c1-c1ccccn1.

What is the InChIKey of 5-[3-[3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-2,5,6-triphenyl-4-pyridin-2-ylphenyl]phenyl]benzimidazolo[1,2-a]benzimidazole?

The InChIKey is XXTQWKSGBAMGMZ-IWAJHJGJSA-N. The full InChI is InChI=1S/C55H40N4/c1-3-4-8-22-38(2)49-50(39-23-9-5-10-24-39)53(51(40-25-11-6-12-26-40)52(41-27-13-7-14-28-41)54(49)45-32-19-20-36-56-45)42-29-21-30-43(37-42)58-47-34-17-18-35-48(47)59-46-33-16-15-31-44(46)57-55(58)59/h3-37H,1H2,2H3/b8-4-,38-22+.

What are the key properties of 5-[3-[3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-2,5,6-triphenyl-4-pyridin-2-ylphenyl]phenyl]benzimidazolo[1,2-a]benzimidazole?

5-[3-[3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-2,5,6-triphenyl-4-pyridin-2-ylphenyl]phenyl]benzimidazolo[1,2-a]benzimidazole has a molecular weight of 756.95 g/mol, XLogP of 14.31, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-2,5,6-triphenyl-4-pyridin-2-ylphenyl]phenyl]benzimidazolo[1,2-a]benzimidazole is sourced from PubChem (CID 155147702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).