2-N-(2,6-dimethyl-4-pentylphenyl)-2-N,6-N-bis[4-(3-methylpentan-3-yl)phenyl]-6-N-(2,4,6-trimethylphenyl)naphthalene-2,6-diamine

C56H70N2 — CID 145173333

About 2-N-(2,6-dimethyl-4-pentylphenyl)-2-N,6-N-bis[4-(3-methylpentan-3-yl)phenyl]-6-N-(2,4,6-trimethylphenyl)naphthalene-2,6-diamine

2-N-(2,6-dimethyl-4-pentylphenyl)-2-N,6-N-bis[4-(3-methylpentan-3-yl)phenyl]-6-N-(2,4,6-trimethylphenyl)naphthalene-2,6-diamine (PubChem CID 145173333) has the molecular formula C56H70N2 and a molecular weight of 771.19 g/mol. Its IUPAC name is 2-N-(2,6-dimethyl-4-pentylphenyl)-2-N,6-N-bis[4-(3-methylpentan-3-yl)phenyl]-6-N-(2,4,6-trimethylphenyl)naphthalene-2,6-diamine.

Molecular Properties

• Compound Name: 2-N-(2,6-dimethyl-4-pentylphenyl)-2-N,6-N-bis[4-(3-methylpentan-3-yl)phenyl]-6-N-(2,4,6-trimethylphenyl)naphthalene-2,6-diamine
• PubChem CID: 145173333
• Molecular Formula: C56H70N2
• Molecular Weight: 771.19 g/mol
• Exact Mass: 770.55
• IUPAC Name: 2-N-(2,6-dimethyl-4-pentylphenyl)-2-N,6-N-bis[4-(3-methylpentan-3-yl)phenyl]-6-N-(2,4,6-trimethylphenyl)naphthalene-2,6-diamine
• SMILES: CCCCCc1cc(C)c(N(c2ccc(C(C)(CC)CC)cc2)c2ccc3cc(N(c4ccc(C(C)(CC)CC)cc4)c4c(C)cc(C)cc4C)ccc3c2)c(C)c1
• InChI: InChI=1S/C56H70N2/c1-13-18-19-20-44-35-42(9)54(43(10)36-44)58(50-31-25-48(26-32-50)56(12,16-4)17-5)52-28-22-45-37-51(27-21-46(45)38-52)57(53-40(7)33-39(6)34-41(53)8)49-29-23-47(24-30-49)55(11,14-2)15-3/h21-38H,13-20H2,1-12H3
• InChIKey: JKFHEHKYABNHAP-UHFFFAOYSA-N
• XLogP: 17.21
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 16
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.19
LogP ≤ 5	17.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-N-(2,6-dimethyl-4-pentylphenyl)-2-N,6-N-bis[4-(3-methylpentan-3-yl)phenyl]-6-N-(2,4,6-trimethylphenyl)naphthalene-2,6-diamine?

The IUPAC name of 2-N-(2,6-dimethyl-4-pentylphenyl)-2-N,6-N-bis[4-(3-methylpentan-3-yl)phenyl]-6-N-(2,4,6-trimethylphenyl)naphthalene-2,6-diamine (CID 145173333) is 2-N-(2,6-dimethyl-4-pentylphenyl)-2-N,6-N-bis[4-(3-methylpentan-3-yl)phenyl]-6-N-(2,4,6-trimethylphenyl)naphthalene-2,6-diamine.

What is the SMILES notation for 2-N-(2,6-dimethyl-4-pentylphenyl)-2-N,6-N-bis[4-(3-methylpentan-3-yl)phenyl]-6-N-(2,4,6-trimethylphenyl)naphthalene-2,6-diamine?

The canonical SMILES for 2-N-(2,6-dimethyl-4-pentylphenyl)-2-N,6-N-bis[4-(3-methylpentan-3-yl)phenyl]-6-N-(2,4,6-trimethylphenyl)naphthalene-2,6-diamine is CCCCCc1cc(C)c(N(c2ccc(C(C)(CC)CC)cc2)c2ccc3cc(N(c4ccc(C(C)(CC)CC)cc4)c4c(C)cc(C)cc4C)ccc3c2)c(C)c1.

What is the InChIKey of 2-N-(2,6-dimethyl-4-pentylphenyl)-2-N,6-N-bis[4-(3-methylpentan-3-yl)phenyl]-6-N-(2,4,6-trimethylphenyl)naphthalene-2,6-diamine?

The InChIKey is JKFHEHKYABNHAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H70N2/c1-13-18-19-20-44-35-42(9)54(43(10)36-44)58(50-31-25-48(26-32-50)56(12,16-4)17-5)52-28-22-45-37-51(27-21-46(45)38-52)57(53-40(7)33-39(6)34-41(53)8)49-29-23-47(24-30-49)55(11,14-2)15-3/h21-38H,13-20H2,1-12H3.

What are the key properties of 2-N-(2,6-dimethyl-4-pentylphenyl)-2-N,6-N-bis[4-(3-methylpentan-3-yl)phenyl]-6-N-(2,4,6-trimethylphenyl)naphthalene-2,6-diamine?

2-N-(2,6-dimethyl-4-pentylphenyl)-2-N,6-N-bis[4-(3-methylpentan-3-yl)phenyl]-6-N-(2,4,6-trimethylphenyl)naphthalene-2,6-diamine has a molecular weight of 771.19 g/mol, XLogP of 17.21, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-(2,6-dimethyl-4-pentylphenyl)-2-N,6-N-bis[4-(3-methylpentan-3-yl)phenyl]-6-N-(2,4,6-trimethylphenyl)naphthalene-2,6-diamine is sourced from PubChem (CID 145173333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).