4-methyl-N-(4-methylphenyl)-N-[4-[4-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]cyclohexa-1,3-dien-1-yl]phenyl]phenyl]aniline

C51H41N3 — CID 89467463

About 4-methyl-N-(4-methylphenyl)-N-[4-[4-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]cyclohexa-1,3-dien-1-yl]phenyl]phenyl]aniline

4-methyl-N-(4-methylphenyl)-N-[4-[4-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]cyclohexa-1,3-dien-1-yl]phenyl]phenyl]aniline (PubChem CID 89467463) has the molecular formula C51H41N3 and a molecular weight of 695.91 g/mol. Its IUPAC name is 4-methyl-N-(4-methylphenyl)-N-[4-[4-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]cyclohexa-1,3-dien-1-yl]phenyl]phenyl]aniline.

Molecular Properties

• Compound Name: 4-methyl-N-(4-methylphenyl)-N-[4-[4-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]cyclohexa-1,3-dien-1-yl]phenyl]phenyl]aniline
• PubChem CID: 89467463
• Molecular Formula: C51H41N3
• Molecular Weight: 695.91 g/mol
• Exact Mass: 695.33
• IUPAC Name: 4-methyl-N-(4-methylphenyl)-N-[4-[4-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]cyclohexa-1,3-dien-1-yl]phenyl]phenyl]aniline
• SMILES: Cc1ccc(N(c2ccc(C)cc2)c2ccc(-c3ccc(C4=CC=C(c5ccc(-c6nc7ccccc7n6-c6ccccc6)cc5)CC4)cc3)cc2)cc1
• InChI: InChI=1S/C51H41N3/c1-36-12-30-46(31-13-36)53(47-32-14-37(2)15-33-47)48-34-28-43(29-35-48)41-22-20-39(21-23-41)38-16-18-40(19-17-38)42-24-26-44(27-25-42)51-52-49-10-6-7-11-50(49)54(51)45-8-4-3-5-9-45/h3-16,18,20-35H,17,19H2,1-2H3
• InChIKey: DIJXLVXSBKWBNK-UHFFFAOYSA-N
• XLogP: 13.71
• TPSA: 21.06 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.91
LogP ≤ 5	13.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(4-methylphenyl)-N-[4-[4-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]cyclohexa-1,3-dien-1-yl]phenyl]phenyl]aniline?

The IUPAC name of 4-methyl-N-(4-methylphenyl)-N-[4-[4-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]cyclohexa-1,3-dien-1-yl]phenyl]phenyl]aniline (CID 89467463) is 4-methyl-N-(4-methylphenyl)-N-[4-[4-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]cyclohexa-1,3-dien-1-yl]phenyl]phenyl]aniline.

What is the SMILES notation for 4-methyl-N-(4-methylphenyl)-N-[4-[4-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]cyclohexa-1,3-dien-1-yl]phenyl]phenyl]aniline?

The canonical SMILES for 4-methyl-N-(4-methylphenyl)-N-[4-[4-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]cyclohexa-1,3-dien-1-yl]phenyl]phenyl]aniline is Cc1ccc(N(c2ccc(C)cc2)c2ccc(-c3ccc(C4=CC=C(c5ccc(-c6nc7ccccc7n6-c6ccccc6)cc5)CC4)cc3)cc2)cc1.

What is the InChIKey of 4-methyl-N-(4-methylphenyl)-N-[4-[4-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]cyclohexa-1,3-dien-1-yl]phenyl]phenyl]aniline?

The InChIKey is DIJXLVXSBKWBNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H41N3/c1-36-12-30-46(31-13-36)53(47-32-14-37(2)15-33-47)48-34-28-43(29-35-48)41-22-20-39(21-23-41)38-16-18-40(19-17-38)42-24-26-44(27-25-42)51-52-49-10-6-7-11-50(49)54(51)45-8-4-3-5-9-45/h3-16,18,20-35H,17,19H2,1-2H3.

What are the key properties of 4-methyl-N-(4-methylphenyl)-N-[4-[4-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]cyclohexa-1,3-dien-1-yl]phenyl]phenyl]aniline?

4-methyl-N-(4-methylphenyl)-N-[4-[4-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]cyclohexa-1,3-dien-1-yl]phenyl]phenyl]aniline has a molecular weight of 695.91 g/mol, XLogP of 13.71, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-N-(4-methylphenyl)-N-[4-[4-[4-[4-(1-phenylbenzimidazol-2-yl)phenyl]cyclohexa-1,3-dien-1-yl]phenyl]phenyl]aniline is sourced from PubChem (CID 89467463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).