4-N-[4-(4-aminophenyl)phenyl]-1-N-(3-methylphenyl)-4-N-[4-(N-(3-methylphenyl)anilino)naphthalen-1-yl]-1-N-phenylnaphthalene-1,4-diamine

C58H46N4 — CID 175485337

About 4-N-[4-(4-aminophenyl)phenyl]-1-N-(3-methylphenyl)-4-N-[4-(N-(3-methylphenyl)anilino)naphthalen-1-yl]-1-N-phenylnaphthalene-1,4-diamine

4-N-[4-(4-aminophenyl)phenyl]-1-N-(3-methylphenyl)-4-N-[4-(N-(3-methylphenyl)anilino)naphthalen-1-yl]-1-N-phenylnaphthalene-1,4-diamine (PubChem CID 175485337) has the molecular formula C58H46N4 and a molecular weight of 799.03 g/mol. Its IUPAC name is 4-N-[4-(4-aminophenyl)phenyl]-1-N-(3-methylphenyl)-4-N-[4-(N-(3-methylphenyl)anilino)naphthalen-1-yl]-1-N-phenylnaphthalene-1,4-diamine.

Molecular Properties

• Compound Name: 4-N-[4-(4-aminophenyl)phenyl]-1-N-(3-methylphenyl)-4-N-[4-(N-(3-methylphenyl)anilino)naphthalen-1-yl]-1-N-phenylnaphthalene-1,4-diamine
• PubChem CID: 175485337
• Molecular Formula: C58H46N4
• Molecular Weight: 799.03 g/mol
• Exact Mass: 798.37
• IUPAC Name: 4-N-[4-(4-aminophenyl)phenyl]-1-N-(3-methylphenyl)-4-N-[4-(N-(3-methylphenyl)anilino)naphthalen-1-yl]-1-N-phenylnaphthalene-1,4-diamine
• SMILES: Cc1cccc(N(c2ccccc2)c2ccc(N(c3ccc(-c4ccc(N)cc4)cc3)c3ccc(N(c4ccccc4)c4cccc(C)c4)c4ccccc34)c3ccccc23)c1
• InChI: InChI=1S/C58H46N4/c1-41-15-13-21-49(39-41)60(46-17-5-3-6-18-46)55-35-37-57(53-25-11-9-23-51(53)55)62(48-33-29-44(30-34-48)43-27-31-45(59)32-28-43)58-38-36-56(52-24-10-12-26-54(52)58)61(47-19-7-4-8-20-47)50-22-14-16-42(2)40-50/h3-40H,59H2,1-2H3
• InChIKey: DEQPEAGLIUEXFW-UHFFFAOYSA-N
• XLogP: 16.27
• TPSA: 35.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.03
LogP ≤ 5	16.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-N-[4-(4-aminophenyl)phenyl]-1-N-(3-methylphenyl)-4-N-[4-(N-(3-methylphenyl)anilino)naphthalen-1-yl]-1-N-phenylnaphthalene-1,4-diamine?

The IUPAC name of 4-N-[4-(4-aminophenyl)phenyl]-1-N-(3-methylphenyl)-4-N-[4-(N-(3-methylphenyl)anilino)naphthalen-1-yl]-1-N-phenylnaphthalene-1,4-diamine (CID 175485337) is 4-N-[4-(4-aminophenyl)phenyl]-1-N-(3-methylphenyl)-4-N-[4-(N-(3-methylphenyl)anilino)naphthalen-1-yl]-1-N-phenylnaphthalene-1,4-diamine.

What is the SMILES notation for 4-N-[4-(4-aminophenyl)phenyl]-1-N-(3-methylphenyl)-4-N-[4-(N-(3-methylphenyl)anilino)naphthalen-1-yl]-1-N-phenylnaphthalene-1,4-diamine?

The canonical SMILES for 4-N-[4-(4-aminophenyl)phenyl]-1-N-(3-methylphenyl)-4-N-[4-(N-(3-methylphenyl)anilino)naphthalen-1-yl]-1-N-phenylnaphthalene-1,4-diamine is Cc1cccc(N(c2ccccc2)c2ccc(N(c3ccc(-c4ccc(N)cc4)cc3)c3ccc(N(c4ccccc4)c4cccc(C)c4)c4ccccc34)c3ccccc23)c1.

What is the InChIKey of 4-N-[4-(4-aminophenyl)phenyl]-1-N-(3-methylphenyl)-4-N-[4-(N-(3-methylphenyl)anilino)naphthalen-1-yl]-1-N-phenylnaphthalene-1,4-diamine?

The InChIKey is DEQPEAGLIUEXFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H46N4/c1-41-15-13-21-49(39-41)60(46-17-5-3-6-18-46)55-35-37-57(53-25-11-9-23-51(53)55)62(48-33-29-44(30-34-48)43-27-31-45(59)32-28-43)58-38-36-56(52-24-10-12-26-54(52)58)61(47-19-7-4-8-20-47)50-22-14-16-42(2)40-50/h3-40H,59H2,1-2H3.

What are the key properties of 4-N-[4-(4-aminophenyl)phenyl]-1-N-(3-methylphenyl)-4-N-[4-(N-(3-methylphenyl)anilino)naphthalen-1-yl]-1-N-phenylnaphthalene-1,4-diamine?

4-N-[4-(4-aminophenyl)phenyl]-1-N-(3-methylphenyl)-4-N-[4-(N-(3-methylphenyl)anilino)naphthalen-1-yl]-1-N-phenylnaphthalene-1,4-diamine has a molecular weight of 799.03 g/mol, XLogP of 16.27, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[4-(4-aminophenyl)phenyl]-1-N-(3-methylphenyl)-4-N-[4-(N-(3-methylphenyl)anilino)naphthalen-1-yl]-1-N-phenylnaphthalene-1,4-diamine is sourced from PubChem (CID 175485337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).