1-methyl-2-[4-[7-[(3Z,5E)-5-(1-methylbenzimidazol-2-yl)hepta-1,3,5-trien-2-yl]naphthalen-2-yl]phenyl]benzimidazole

C39H32N4 — CID 146330764

About 1-methyl-2-[4-[7-[(3Z,5E)-5-(1-methylbenzimidazol-2-yl)hepta-1,3,5-trien-2-yl]naphthalen-2-yl]phenyl]benzimidazole

1-methyl-2-[4-[7-[(3Z,5E)-5-(1-methylbenzimidazol-2-yl)hepta-1,3,5-trien-2-yl]naphthalen-2-yl]phenyl]benzimidazole (PubChem CID 146330764) has the molecular formula C39H32N4 and a molecular weight of 556.71 g/mol. Its IUPAC name is 1-methyl-2-[4-[7-[(3Z,5E)-5-(1-methylbenzimidazol-2-yl)hepta-1,3,5-trien-2-yl]naphthalen-2-yl]phenyl]benzimidazole.

Molecular Properties

• Compound Name: 1-methyl-2-[4-[7-[(3Z,5E)-5-(1-methylbenzimidazol-2-yl)hepta-1,3,5-trien-2-yl]naphthalen-2-yl]phenyl]benzimidazole
• PubChem CID: 146330764
• Molecular Formula: C39H32N4
• Molecular Weight: 556.71 g/mol
• Exact Mass: 556.26
• IUPAC Name: 1-methyl-2-[4-[7-[(3Z,5E)-5-(1-methylbenzimidazol-2-yl)hepta-1,3,5-trien-2-yl]naphthalen-2-yl]phenyl]benzimidazole
• SMILES: C=C(/C=C\C(=C/C)c1nc2ccccc2n1C)c1ccc2ccc(-c3ccc(-c4nc5ccccc5n4C)cc3)cc2c1
• InChI: InChI=1S/C39H32N4/c1-5-27(38-40-34-10-6-8-12-36(34)42(38)3)15-14-26(2)31-22-18-29-19-23-32(25-33(29)24-31)28-16-20-30(21-17-28)39-41-35-11-7-9-13-37(35)43(39)4/h5-25H,2H2,1,3-4H3/b15-14-,27-5+
• InChIKey: YDEXQYAUCZQMLH-UXCZHANBSA-N
• XLogP: 9.62
• TPSA: 35.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.71
LogP ≤ 5	9.62
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 1-methyl-2-[4-[7-[(3Z,5E)-5-(1-methylbenzimidazol-2-yl)hepta-1,3,5-trien-2-yl]naphthalen-2-yl]phenyl]benzimidazole?

The IUPAC name of 1-methyl-2-[4-[7-[(3Z,5E)-5-(1-methylbenzimidazol-2-yl)hepta-1,3,5-trien-2-yl]naphthalen-2-yl]phenyl]benzimidazole (CID 146330764) is 1-methyl-2-[4-[7-[(3Z,5E)-5-(1-methylbenzimidazol-2-yl)hepta-1,3,5-trien-2-yl]naphthalen-2-yl]phenyl]benzimidazole.

What is the SMILES notation for 1-methyl-2-[4-[7-[(3Z,5E)-5-(1-methylbenzimidazol-2-yl)hepta-1,3,5-trien-2-yl]naphthalen-2-yl]phenyl]benzimidazole?

The canonical SMILES for 1-methyl-2-[4-[7-[(3Z,5E)-5-(1-methylbenzimidazol-2-yl)hepta-1,3,5-trien-2-yl]naphthalen-2-yl]phenyl]benzimidazole is C=C(/C=C\C(=C/C)c1nc2ccccc2n1C)c1ccc2ccc(-c3ccc(-c4nc5ccccc5n4C)cc3)cc2c1.

What is the InChIKey of 1-methyl-2-[4-[7-[(3Z,5E)-5-(1-methylbenzimidazol-2-yl)hepta-1,3,5-trien-2-yl]naphthalen-2-yl]phenyl]benzimidazole?

The InChIKey is YDEXQYAUCZQMLH-UXCZHANBSA-N. The full InChI is InChI=1S/C39H32N4/c1-5-27(38-40-34-10-6-8-12-36(34)42(38)3)15-14-26(2)31-22-18-29-19-23-32(25-33(29)24-31)28-16-20-30(21-17-28)39-41-35-11-7-9-13-37(35)43(39)4/h5-25H,2H2,1,3-4H3/b15-14-,27-5+.

What are the key properties of 1-methyl-2-[4-[7-[(3Z,5E)-5-(1-methylbenzimidazol-2-yl)hepta-1,3,5-trien-2-yl]naphthalen-2-yl]phenyl]benzimidazole?

1-methyl-2-[4-[7-[(3Z,5E)-5-(1-methylbenzimidazol-2-yl)hepta-1,3,5-trien-2-yl]naphthalen-2-yl]phenyl]benzimidazole has a molecular weight of 556.71 g/mol, XLogP of 9.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-2-[4-[7-[(3Z,5E)-5-(1-methylbenzimidazol-2-yl)hepta-1,3,5-trien-2-yl]naphthalen-2-yl]phenyl]benzimidazole is sourced from PubChem (CID 146330764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).