1-N,4-N-bis[4-[2-(4-methylphenyl)ethenyl]phenyl]-1-N,4-N-bis[4-(2-phenylethenyl)phenyl]naphthalene-1,4-diamine

C68H54N2 — CID 72522022

About 1-N,4-N-bis[4-[2-(4-methylphenyl)ethenyl]phenyl]-1-N,4-N-bis[4-(2-phenylethenyl)phenyl]naphthalene-1,4-diamine

1-N,4-N-bis[4-[2-(4-methylphenyl)ethenyl]phenyl]-1-N,4-N-bis[4-(2-phenylethenyl)phenyl]naphthalene-1,4-diamine (PubChem CID 72522022) has the molecular formula C68H54N2 and a molecular weight of 899.19 g/mol. Its IUPAC name is 1-N,4-N-bis[4-[2-(4-methylphenyl)ethenyl]phenyl]-1-N,4-N-bis[4-(2-phenylethenyl)phenyl]naphthalene-1,4-diamine.

Molecular Properties

• Compound Name: 1-N,4-N-bis[4-[2-(4-methylphenyl)ethenyl]phenyl]-1-N,4-N-bis[4-(2-phenylethenyl)phenyl]naphthalene-1,4-diamine
• PubChem CID: 72522022
• Molecular Formula: C68H54N2
• Molecular Weight: 899.19 g/mol
• Exact Mass: 898.43
• IUPAC Name: 1-N,4-N-bis[4-[2-(4-methylphenyl)ethenyl]phenyl]-1-N,4-N-bis[4-(2-phenylethenyl)phenyl]naphthalene-1,4-diamine
• SMILES: Cc1ccc(C=Cc2ccc(N(c3ccc(C=Cc4ccccc4)cc3)c3ccc(N(c4ccc(C=Cc5ccccc5)cc4)c4ccc(C=Cc5ccc(C)cc5)cc4)c4ccccc34)cc2)cc1
• InChI: InChI=1S/C68H54N2/c1-51-17-21-55(22-18-51)29-31-59-37-45-63(46-38-59)69(61-41-33-57(34-42-61)27-25-53-11-5-3-6-12-53)67-49-50-68(66-16-10-9-15-65(66)67)70(62-43-35-58(36-44-62)28-26-54-13-7-4-8-14-54)64-47-39-60(40-48-64)32-30-56-23-19-52(2)20-24-56/h3-50H,1-2H3
• InChIKey: HNTRCVQAGBQTKQ-UHFFFAOYSA-N
• XLogP: 19.08
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 14
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	899.19
LogP ≤ 5	19.08
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 1-N,4-N-bis[4-[2-(4-methylphenyl)ethenyl]phenyl]-1-N,4-N-bis[4-(2-phenylethenyl)phenyl]naphthalene-1,4-diamine?

The IUPAC name of 1-N,4-N-bis[4-[2-(4-methylphenyl)ethenyl]phenyl]-1-N,4-N-bis[4-(2-phenylethenyl)phenyl]naphthalene-1,4-diamine (CID 72522022) is 1-N,4-N-bis[4-[2-(4-methylphenyl)ethenyl]phenyl]-1-N,4-N-bis[4-(2-phenylethenyl)phenyl]naphthalene-1,4-diamine.

What is the SMILES notation for 1-N,4-N-bis[4-[2-(4-methylphenyl)ethenyl]phenyl]-1-N,4-N-bis[4-(2-phenylethenyl)phenyl]naphthalene-1,4-diamine?

The canonical SMILES for 1-N,4-N-bis[4-[2-(4-methylphenyl)ethenyl]phenyl]-1-N,4-N-bis[4-(2-phenylethenyl)phenyl]naphthalene-1,4-diamine is Cc1ccc(C=Cc2ccc(N(c3ccc(C=Cc4ccccc4)cc3)c3ccc(N(c4ccc(C=Cc5ccccc5)cc4)c4ccc(C=Cc5ccc(C)cc5)cc4)c4ccccc34)cc2)cc1.

What is the InChIKey of 1-N,4-N-bis[4-[2-(4-methylphenyl)ethenyl]phenyl]-1-N,4-N-bis[4-(2-phenylethenyl)phenyl]naphthalene-1,4-diamine?

The InChIKey is HNTRCVQAGBQTKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H54N2/c1-51-17-21-55(22-18-51)29-31-59-37-45-63(46-38-59)69(61-41-33-57(34-42-61)27-25-53-11-5-3-6-12-53)67-49-50-68(66-16-10-9-15-65(66)67)70(62-43-35-58(36-44-62)28-26-54-13-7-4-8-14-54)64-47-39-60(40-48-64)32-30-56-23-19-52(2)20-24-56/h3-50H,1-2H3.

What are the key properties of 1-N,4-N-bis[4-[2-(4-methylphenyl)ethenyl]phenyl]-1-N,4-N-bis[4-(2-phenylethenyl)phenyl]naphthalene-1,4-diamine?

1-N,4-N-bis[4-[2-(4-methylphenyl)ethenyl]phenyl]-1-N,4-N-bis[4-(2-phenylethenyl)phenyl]naphthalene-1,4-diamine has a molecular weight of 899.19 g/mol, XLogP of 19.08, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,4-N-bis[4-[2-(4-methylphenyl)ethenyl]phenyl]-1-N,4-N-bis[4-(2-phenylethenyl)phenyl]naphthalene-1,4-diamine is sourced from PubChem (CID 72522022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).