4-(4-butoxyphenyl)-5-(4-methylphenyl)-1-N,1-N,2-N,2-N-tetrakis(4-phenylphenyl)benzene-1,2-diamine

C71H58N2O — CID 118601967

About 4-(4-butoxyphenyl)-5-(4-methylphenyl)-1-N,1-N,2-N,2-N-tetrakis(4-phenylphenyl)benzene-1,2-diamine

4-(4-butoxyphenyl)-5-(4-methylphenyl)-1-N,1-N,2-N,2-N-tetrakis(4-phenylphenyl)benzene-1,2-diamine (PubChem CID 118601967) has the molecular formula C71H58N2O and a molecular weight of 955.26 g/mol. Its IUPAC name is 4-(4-butoxyphenyl)-5-(4-methylphenyl)-1-N,1-N,2-N,2-N-tetrakis(4-phenylphenyl)benzene-1,2-diamine.

Molecular Properties

• Compound Name: 4-(4-butoxyphenyl)-5-(4-methylphenyl)-1-N,1-N,2-N,2-N-tetrakis(4-phenylphenyl)benzene-1,2-diamine
• PubChem CID: 118601967
• Molecular Formula: C71H58N2O
• Molecular Weight: 955.26 g/mol
• Exact Mass: 954.45
• IUPAC Name: 4-(4-butoxyphenyl)-5-(4-methylphenyl)-1-N,1-N,2-N,2-N-tetrakis(4-phenylphenyl)benzene-1,2-diamine
• SMILES: CCCCOc1ccc(-c2cc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccccc4)cc3)c(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccccc4)cc3)cc2-c2ccc(C)cc2)cc1
• InChI: InChI=1S/C71H58N2O/c1-3-4-49-74-67-47-37-62(38-48-67)69-51-71(73(65-43-33-59(34-44-65)55-21-13-7-14-22-55)66-45-35-60(36-46-66)56-23-15-8-16-24-56)70(50-68(69)61-27-25-52(2)26-28-61)72(63-39-29-57(30-40-63)53-17-9-5-10-18-53)64-41-31-58(32-42-64)54-19-11-6-12-20-54/h5-48,50-51H,3-4,49H2,1-2H3
• InChIKey: OSVNZOFTFDXGSS-UHFFFAOYSA-N
• XLogP: 20.12
• TPSA: 15.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 16
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	955.26
LogP ≤ 5	20.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(4-butoxyphenyl)-5-(4-methylphenyl)-1-N,1-N,2-N,2-N-tetrakis(4-phenylphenyl)benzene-1,2-diamine?

The IUPAC name of 4-(4-butoxyphenyl)-5-(4-methylphenyl)-1-N,1-N,2-N,2-N-tetrakis(4-phenylphenyl)benzene-1,2-diamine (CID 118601967) is 4-(4-butoxyphenyl)-5-(4-methylphenyl)-1-N,1-N,2-N,2-N-tetrakis(4-phenylphenyl)benzene-1,2-diamine.

What is the SMILES notation for 4-(4-butoxyphenyl)-5-(4-methylphenyl)-1-N,1-N,2-N,2-N-tetrakis(4-phenylphenyl)benzene-1,2-diamine?

The canonical SMILES for 4-(4-butoxyphenyl)-5-(4-methylphenyl)-1-N,1-N,2-N,2-N-tetrakis(4-phenylphenyl)benzene-1,2-diamine is CCCCOc1ccc(-c2cc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccccc4)cc3)c(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccccc4)cc3)cc2-c2ccc(C)cc2)cc1.

What is the InChIKey of 4-(4-butoxyphenyl)-5-(4-methylphenyl)-1-N,1-N,2-N,2-N-tetrakis(4-phenylphenyl)benzene-1,2-diamine?

The InChIKey is OSVNZOFTFDXGSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H58N2O/c1-3-4-49-74-67-47-37-62(38-48-67)69-51-71(73(65-43-33-59(34-44-65)55-21-13-7-14-22-55)66-45-35-60(36-46-66)56-23-15-8-16-24-56)70(50-68(69)61-27-25-52(2)26-28-61)72(63-39-29-57(30-40-63)53-17-9-5-10-18-53)64-41-31-58(32-42-64)54-19-11-6-12-20-54/h5-48,50-51H,3-4,49H2,1-2H3.

What are the key properties of 4-(4-butoxyphenyl)-5-(4-methylphenyl)-1-N,1-N,2-N,2-N-tetrakis(4-phenylphenyl)benzene-1,2-diamine?

4-(4-butoxyphenyl)-5-(4-methylphenyl)-1-N,1-N,2-N,2-N-tetrakis(4-phenylphenyl)benzene-1,2-diamine has a molecular weight of 955.26 g/mol, XLogP of 20.12, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-butoxyphenyl)-5-(4-methylphenyl)-1-N,1-N,2-N,2-N-tetrakis(4-phenylphenyl)benzene-1,2-diamine is sourced from PubChem (CID 118601967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).