N-(4-tert-butylphenyl)-N-[4-[2-[4-(N-(3,5-dimethylphenyl)-3,5-dimethylanilino)phenyl]ethenyl]phenyl]naphthalen-1-amine

C50H48N2 — CID 91133067

About N-(4-tert-butylphenyl)-N-[4-[2-[4-(N-(3,5-dimethylphenyl)-3,5-dimethylanilino)phenyl]ethenyl]phenyl]naphthalen-1-amine

N-(4-tert-butylphenyl)-N-[4-[2-[4-(N-(3,5-dimethylphenyl)-3,5-dimethylanilino)phenyl]ethenyl]phenyl]naphthalen-1-amine (PubChem CID 91133067) has the molecular formula C50H48N2 and a molecular weight of 676.95 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-N-[4-[2-[4-(N-(3,5-dimethylphenyl)-3,5-dimethylanilino)phenyl]ethenyl]phenyl]naphthalen-1-amine.

Molecular Properties

• Compound Name: N-(4-tert-butylphenyl)-N-[4-[2-[4-(N-(3,5-dimethylphenyl)-3,5-dimethylanilino)phenyl]ethenyl]phenyl]naphthalen-1-amine
• PubChem CID: 91133067
• Molecular Formula: C50H48N2
• Molecular Weight: 676.95 g/mol
• Exact Mass: 676.38
• IUPAC Name: N-(4-tert-butylphenyl)-N-[4-[2-[4-(N-(3,5-dimethylphenyl)-3,5-dimethylanilino)phenyl]ethenyl]phenyl]naphthalen-1-amine
• SMILES: Cc1cc(C)cc(N(c2ccc(C=Cc3ccc(N(c4ccc(C(C)(C)C)cc4)c4cccc5ccccc45)cc3)cc2)c2cc(C)cc(C)c2)c1
• InChI: InChI=1S/C50H48N2/c1-35-29-36(2)32-46(31-35)51(47-33-37(3)30-38(4)34-47)43-23-17-39(18-24-43)15-16-40-19-25-44(26-20-40)52(45-27-21-42(22-28-45)50(5,6)7)49-14-10-12-41-11-8-9-13-48(41)49/h8-34H,1-7H3
• InChIKey: BUVMXEOQQXGROW-UHFFFAOYSA-N
• XLogP: 14.48
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.95
LogP ≤ 5	14.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-N-[4-[2-[4-(N-(3,5-dimethylphenyl)-3,5-dimethylanilino)phenyl]ethenyl]phenyl]naphthalen-1-amine?

The IUPAC name of N-(4-tert-butylphenyl)-N-[4-[2-[4-(N-(3,5-dimethylphenyl)-3,5-dimethylanilino)phenyl]ethenyl]phenyl]naphthalen-1-amine (CID 91133067) is N-(4-tert-butylphenyl)-N-[4-[2-[4-(N-(3,5-dimethylphenyl)-3,5-dimethylanilino)phenyl]ethenyl]phenyl]naphthalen-1-amine.

What is the SMILES notation for N-(4-tert-butylphenyl)-N-[4-[2-[4-(N-(3,5-dimethylphenyl)-3,5-dimethylanilino)phenyl]ethenyl]phenyl]naphthalen-1-amine?

The canonical SMILES for N-(4-tert-butylphenyl)-N-[4-[2-[4-(N-(3,5-dimethylphenyl)-3,5-dimethylanilino)phenyl]ethenyl]phenyl]naphthalen-1-amine is Cc1cc(C)cc(N(c2ccc(C=Cc3ccc(N(c4ccc(C(C)(C)C)cc4)c4cccc5ccccc45)cc3)cc2)c2cc(C)cc(C)c2)c1.

What is the InChIKey of N-(4-tert-butylphenyl)-N-[4-[2-[4-(N-(3,5-dimethylphenyl)-3,5-dimethylanilino)phenyl]ethenyl]phenyl]naphthalen-1-amine?

The InChIKey is BUVMXEOQQXGROW-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H48N2/c1-35-29-36(2)32-46(31-35)51(47-33-37(3)30-38(4)34-47)43-23-17-39(18-24-43)15-16-40-19-25-44(26-20-40)52(45-27-21-42(22-28-45)50(5,6)7)49-14-10-12-41-11-8-9-13-48(41)49/h8-34H,1-7H3.

What are the key properties of N-(4-tert-butylphenyl)-N-[4-[2-[4-(N-(3,5-dimethylphenyl)-3,5-dimethylanilino)phenyl]ethenyl]phenyl]naphthalen-1-amine?

N-(4-tert-butylphenyl)-N-[4-[2-[4-(N-(3,5-dimethylphenyl)-3,5-dimethylanilino)phenyl]ethenyl]phenyl]naphthalen-1-amine has a molecular weight of 676.95 g/mol, XLogP of 14.48, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-tert-butylphenyl)-N-[4-[2-[4-(N-(3,5-dimethylphenyl)-3,5-dimethylanilino)phenyl]ethenyl]phenyl]naphthalen-1-amine is sourced from PubChem (CID 91133067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).