1-N,4-N-bis[4-[(E)-2-[4-(cyclohexylidenemethyl)phenyl]ethenyl]phenyl]-2,3-dimethyl-1-N,4-N-bis(4-methylphenyl)naphthalene-1,4-diamine

C68H66N2 — CID 20731073

About 1-N,4-N-bis[4-[(E)-2-[4-(cyclohexylidenemethyl)phenyl]ethenyl]phenyl]-2,3-dimethyl-1-N,4-N-bis(4-methylphenyl)naphthalene-1,4-diamine

1-N,4-N-bis[4-[(E)-2-[4-(cyclohexylidenemethyl)phenyl]ethenyl]phenyl]-2,3-dimethyl-1-N,4-N-bis(4-methylphenyl)naphthalene-1,4-diamine (PubChem CID 20731073) has the molecular formula C68H66N2 and a molecular weight of 911.29 g/mol. Its IUPAC name is 1-N,4-N-bis[4-[(E)-2-[4-(cyclohexylidenemethyl)phenyl]ethenyl]phenyl]-2,3-dimethyl-1-N,4-N-bis(4-methylphenyl)naphthalene-1,4-diamine.

Molecular Properties

• Compound Name: 1-N,4-N-bis[4-[(E)-2-[4-(cyclohexylidenemethyl)phenyl]ethenyl]phenyl]-2,3-dimethyl-1-N,4-N-bis(4-methylphenyl)naphthalene-1,4-diamine
• PubChem CID: 20731073
• Molecular Formula: C68H66N2
• Molecular Weight: 911.29 g/mol
• Exact Mass: 910.52
• IUPAC Name: 1-N,4-N-bis[4-[(E)-2-[4-(cyclohexylidenemethyl)phenyl]ethenyl]phenyl]-2,3-dimethyl-1-N,4-N-bis(4-methylphenyl)naphthalene-1,4-diamine
• SMILES: Cc1ccc(N(c2ccc(/C=C/c3ccc(C=C4CCCCC4)cc3)cc2)c2c(C)c(C)c(N(c3ccc(C)cc3)c3ccc(/C=C/c4ccc(C=C5CCCCC5)cc4)cc3)c3ccccc23)cc1
• InChI: InChI=1S/C68H66N2/c1-49-19-39-61(40-20-49)69(63-43-35-55(36-44-63)25-23-53-27-31-59(32-28-53)47-57-13-7-5-8-14-57)67-51(3)52(4)68(66-18-12-11-17-65(66)67)70(62-41-21-50(2)22-42-62)64-45-37-56(38-46-64)26-24-54-29-33-60(34-30-54)48-58-15-9-6-10-16-58/h11-12,17-48H,5-10,13-16H2,1-4H3/b25-23+,26-24+
• InChIKey: OSMGJNHHYYMAPY-OGGGYYITSA-N
• XLogP: 20.05
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	911.29
LogP ≤ 5	20.05
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-[(E)-2-[4-(cyclohexylidenemethyl)phenyl]ethenyl]phenyl]-2,3-dimethyl-1-N,4-N-bis(4-methylphenyl)naphthalene-1,4-diamine?

The IUPAC name of 1-N,4-N-bis[4-[(E)-2-[4-(cyclohexylidenemethyl)phenyl]ethenyl]phenyl]-2,3-dimethyl-1-N,4-N-bis(4-methylphenyl)naphthalene-1,4-diamine (CID 20731073) is 1-N,4-N-bis[4-[(E)-2-[4-(cyclohexylidenemethyl)phenyl]ethenyl]phenyl]-2,3-dimethyl-1-N,4-N-bis(4-methylphenyl)naphthalene-1,4-diamine.

What is the SMILES notation for 1-N,4-N-bis[4-[(E)-2-[4-(cyclohexylidenemethyl)phenyl]ethenyl]phenyl]-2,3-dimethyl-1-N,4-N-bis(4-methylphenyl)naphthalene-1,4-diamine?

The canonical SMILES for 1-N,4-N-bis[4-[(E)-2-[4-(cyclohexylidenemethyl)phenyl]ethenyl]phenyl]-2,3-dimethyl-1-N,4-N-bis(4-methylphenyl)naphthalene-1,4-diamine is Cc1ccc(N(c2ccc(/C=C/c3ccc(C=C4CCCCC4)cc3)cc2)c2c(C)c(C)c(N(c3ccc(C)cc3)c3ccc(/C=C/c4ccc(C=C5CCCCC5)cc4)cc3)c3ccccc23)cc1.

What is the InChIKey of 1-N,4-N-bis[4-[(E)-2-[4-(cyclohexylidenemethyl)phenyl]ethenyl]phenyl]-2,3-dimethyl-1-N,4-N-bis(4-methylphenyl)naphthalene-1,4-diamine?

The InChIKey is OSMGJNHHYYMAPY-OGGGYYITSA-N. The full InChI is InChI=1S/C68H66N2/c1-49-19-39-61(40-20-49)69(63-43-35-55(36-44-63)25-23-53-27-31-59(32-28-53)47-57-13-7-5-8-14-57)67-51(3)52(4)68(66-18-12-11-17-65(66)67)70(62-41-21-50(2)22-42-62)64-45-37-56(38-46-64)26-24-54-29-33-60(34-30-54)48-58-15-9-6-10-16-58/h11-12,17-48H,5-10,13-16H2,1-4H3/b25-23+,26-24+.

What are the key properties of 1-N,4-N-bis[4-[(E)-2-[4-(cyclohexylidenemethyl)phenyl]ethenyl]phenyl]-2,3-dimethyl-1-N,4-N-bis(4-methylphenyl)naphthalene-1,4-diamine?

1-N,4-N-bis[4-[(E)-2-[4-(cyclohexylidenemethyl)phenyl]ethenyl]phenyl]-2,3-dimethyl-1-N,4-N-bis(4-methylphenyl)naphthalene-1,4-diamine has a molecular weight of 911.29 g/mol, XLogP of 20.05, 12 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-[(E)-2-[4-(cyclohexylidenemethyl)phenyl]ethenyl]phenyl]-2,3-dimethyl-1-N,4-N-bis(4-methylphenyl)naphthalene-1,4-diamine is sourced from PubChem (CID 20731073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).