1-methyl-2-(5-methyl-2-propan-2-yl-1,3-benzoxazol-6-yl)-3-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-4-carbonitrile

C44H43N4O+ — CID 177293758

About 1-methyl-2-(5-methyl-2-propan-2-yl-1,3-benzoxazol-6-yl)-3-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-4-carbonitrile

1-methyl-2-(5-methyl-2-propan-2-yl-1,3-benzoxazol-6-yl)-3-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-4-carbonitrile (PubChem CID 177293758) has the molecular formula C44H43N4O+ and a molecular weight of 643.86 g/mol. Its IUPAC name is 1-methyl-2-(5-methyl-2-propan-2-yl-1,3-benzoxazol-6-yl)-3-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-4-carbonitrile.

Molecular Properties

• Compound Name: 1-methyl-2-(5-methyl-2-propan-2-yl-1,3-benzoxazol-6-yl)-3-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-4-carbonitrile
• PubChem CID: 177293758
• Molecular Formula: C44H43N4O+
• Molecular Weight: 643.86 g/mol
• Exact Mass: 643.34
• IUPAC Name: 1-methyl-2-(5-methyl-2-propan-2-yl-1,3-benzoxazol-6-yl)-3-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-4-carbonitrile
• SMILES: Cc1cc2nc(C(C)C)oc2cc1-c1n(-c2c(C(C)C)cc(-c3ccc(-c4ccccc4)cc3)cc2C(C)C)c2c(C#N)cccc2[n+]1C
• InChI: InChI=1S/C44H43N4O/c1-26(2)35-22-34(32-19-17-31(18-20-32)30-13-10-9-11-14-30)23-36(27(3)4)42(35)48-41-33(25-45)15-12-16-39(41)47(8)44(48)37-24-40-38(21-29(37)7)46-43(49-40)28(5)6/h9-24,26-28H,1-8H3/q+1
• InChIKey: SKVOBQZATUONAT-UHFFFAOYSA-N
• XLogP: 11.15
• TPSA: 58.63 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.86
LogP ≤ 5	11.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-(5-methyl-2-propan-2-yl-1,3-benzoxazol-6-yl)-3-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-4-carbonitrile?

The IUPAC name of 1-methyl-2-(5-methyl-2-propan-2-yl-1,3-benzoxazol-6-yl)-3-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-4-carbonitrile (CID 177293758) is 1-methyl-2-(5-methyl-2-propan-2-yl-1,3-benzoxazol-6-yl)-3-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-4-carbonitrile.

What is the SMILES notation for 1-methyl-2-(5-methyl-2-propan-2-yl-1,3-benzoxazol-6-yl)-3-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-4-carbonitrile?

The canonical SMILES for 1-methyl-2-(5-methyl-2-propan-2-yl-1,3-benzoxazol-6-yl)-3-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-4-carbonitrile is Cc1cc2nc(C(C)C)oc2cc1-c1n(-c2c(C(C)C)cc(-c3ccc(-c4ccccc4)cc3)cc2C(C)C)c2c(C#N)cccc2[n+]1C.

What is the InChIKey of 1-methyl-2-(5-methyl-2-propan-2-yl-1,3-benzoxazol-6-yl)-3-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-4-carbonitrile?

The InChIKey is SKVOBQZATUONAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H43N4O/c1-26(2)35-22-34(32-19-17-31(18-20-32)30-13-10-9-11-14-30)23-36(27(3)4)42(35)48-41-33(25-45)15-12-16-39(41)47(8)44(48)37-24-40-38(21-29(37)7)46-43(49-40)28(5)6/h9-24,26-28H,1-8H3/q+1.

What are the key properties of 1-methyl-2-(5-methyl-2-propan-2-yl-1,3-benzoxazol-6-yl)-3-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-4-carbonitrile?

1-methyl-2-(5-methyl-2-propan-2-yl-1,3-benzoxazol-6-yl)-3-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-4-carbonitrile has a molecular weight of 643.86 g/mol, XLogP of 11.15, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-2-(5-methyl-2-propan-2-yl-1,3-benzoxazol-6-yl)-3-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-4-carbonitrile is sourced from PubChem (CID 177293758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).