N-(4-butan-2-ylphenyl)-4-methyl-N-(4-methylphenyl)aniline;4-methyl-1-(4-methyl-2-octylphenyl)-2-octylbenzene

C54H73N — CID 91206496

About N-(4-butan-2-ylphenyl)-4-methyl-N-(4-methylphenyl)aniline;4-methyl-1-(4-methyl-2-octylphenyl)-2-octylbenzene

N-(4-butan-2-ylphenyl)-4-methyl-N-(4-methylphenyl)aniline;4-methyl-1-(4-methyl-2-octylphenyl)-2-octylbenzene (PubChem CID 91206496) has the molecular formula C54H73N and a molecular weight of 736.19 g/mol. Its IUPAC name is N-(4-butan-2-ylphenyl)-4-methyl-N-(4-methylphenyl)aniline;4-methyl-1-(4-methyl-2-octylphenyl)-2-octylbenzene.

Molecular Properties

• Compound Name: N-(4-butan-2-ylphenyl)-4-methyl-N-(4-methylphenyl)aniline;4-methyl-1-(4-methyl-2-octylphenyl)-2-octylbenzene
• PubChem CID: 91206496
• Molecular Formula: C54H73N
• Molecular Weight: 736.19 g/mol
• Exact Mass: 735.57
• IUPAC Name: N-(4-butan-2-ylphenyl)-4-methyl-N-(4-methylphenyl)aniline;4-methyl-1-(4-methyl-2-octylphenyl)-2-octylbenzene
• SMILES: CCC(C)c1ccc(N(c2ccc(C)cc2)c2ccc(C)cc2)cc1.CCCCCCCCc1cc(C)ccc1-c1ccc(C)cc1CCCCCCCC
• InChI: InChI=1S/C30H46.C24H27N/c1-5-7-9-11-13-15-17-27-23-25(3)19-21-29(27)30-22-20-26(4)24-28(30)18-16-14-12-10-8-6-2;1-5-20(4)21-10-16-24(17-11-21)25(22-12-6-18(2)7-13-22)23-14-8-19(3)9-15-23/h19-24H,5-18H2,1-4H3;6-17,20H,5H2,1-4H3
• InChIKey: IRQLRDDIIHXSMH-UHFFFAOYSA-N
• XLogP: 17.06
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 20
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.19
LogP ≤ 5	17.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-butan-2-ylphenyl)-4-methyl-N-(4-methylphenyl)aniline;4-methyl-1-(4-methyl-2-octylphenyl)-2-octylbenzene?

The IUPAC name of N-(4-butan-2-ylphenyl)-4-methyl-N-(4-methylphenyl)aniline;4-methyl-1-(4-methyl-2-octylphenyl)-2-octylbenzene (CID 91206496) is N-(4-butan-2-ylphenyl)-4-methyl-N-(4-methylphenyl)aniline;4-methyl-1-(4-methyl-2-octylphenyl)-2-octylbenzene.

What is the SMILES notation for N-(4-butan-2-ylphenyl)-4-methyl-N-(4-methylphenyl)aniline;4-methyl-1-(4-methyl-2-octylphenyl)-2-octylbenzene?

The canonical SMILES for N-(4-butan-2-ylphenyl)-4-methyl-N-(4-methylphenyl)aniline;4-methyl-1-(4-methyl-2-octylphenyl)-2-octylbenzene is CCC(C)c1ccc(N(c2ccc(C)cc2)c2ccc(C)cc2)cc1.CCCCCCCCc1cc(C)ccc1-c1ccc(C)cc1CCCCCCCC.

What is the InChIKey of N-(4-butan-2-ylphenyl)-4-methyl-N-(4-methylphenyl)aniline;4-methyl-1-(4-methyl-2-octylphenyl)-2-octylbenzene?

The InChIKey is IRQLRDDIIHXSMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46.C24H27N/c1-5-7-9-11-13-15-17-27-23-25(3)19-21-29(27)30-22-20-26(4)24-28(30)18-16-14-12-10-8-6-2;1-5-20(4)21-10-16-24(17-11-21)25(22-12-6-18(2)7-13-22)23-14-8-19(3)9-15-23/h19-24H,5-18H2,1-4H3;6-17,20H,5H2,1-4H3.

What are the key properties of N-(4-butan-2-ylphenyl)-4-methyl-N-(4-methylphenyl)aniline;4-methyl-1-(4-methyl-2-octylphenyl)-2-octylbenzene?

N-(4-butan-2-ylphenyl)-4-methyl-N-(4-methylphenyl)aniline;4-methyl-1-(4-methyl-2-octylphenyl)-2-octylbenzene has a molecular weight of 736.19 g/mol, XLogP of 17.06, 20 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-butan-2-ylphenyl)-4-methyl-N-(4-methylphenyl)aniline;4-methyl-1-(4-methyl-2-octylphenyl)-2-octylbenzene is sourced from PubChem (CID 91206496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).