1-N-dibenzothiophen-2-yl-3-N-[4-(1,3-diethyl-5-methylcyclohex-3-en-1-yl)phenyl]-1-N-phenyl-3-N-(2-phenylphenyl)benzene-1,3-diamine

C53H48N2S — CID 170243300

About 1-N-dibenzothiophen-2-yl-3-N-[4-(1,3-diethyl-5-methylcyclohex-3-en-1-yl)phenyl]-1-N-phenyl-3-N-(2-phenylphenyl)benzene-1,3-diamine

1-N-dibenzothiophen-2-yl-3-N-[4-(1,3-diethyl-5-methylcyclohex-3-en-1-yl)phenyl]-1-N-phenyl-3-N-(2-phenylphenyl)benzene-1,3-diamine (PubChem CID 170243300) has the molecular formula C53H48N2S and a molecular weight of 745.05 g/mol. Its IUPAC name is 1-N-dibenzothiophen-2-yl-3-N-[4-(1,3-diethyl-5-methylcyclohex-3-en-1-yl)phenyl]-1-N-phenyl-3-N-(2-phenylphenyl)benzene-1,3-diamine.

Molecular Properties

• Compound Name: 1-N-dibenzothiophen-2-yl-3-N-[4-(1,3-diethyl-5-methylcyclohex-3-en-1-yl)phenyl]-1-N-phenyl-3-N-(2-phenylphenyl)benzene-1,3-diamine
• PubChem CID: 170243300
• Molecular Formula: C53H48N2S
• Molecular Weight: 745.05 g/mol
• Exact Mass: 744.35
• IUPAC Name: 1-N-dibenzothiophen-2-yl-3-N-[4-(1,3-diethyl-5-methylcyclohex-3-en-1-yl)phenyl]-1-N-phenyl-3-N-(2-phenylphenyl)benzene-1,3-diamine
• SMILES: CCC1=CC(C)CC(CC)(c2ccc(N(c3cccc(N(c4ccccc4)c4ccc5sc6ccccc6c5c4)c3)c3ccccc3-c3ccccc3)cc2)C1
• InChI: InChI=1S/C53H48N2S/c1-4-39-33-38(3)36-53(5-2,37-39)41-27-29-43(30-28-41)55(50-25-14-12-23-47(50)40-17-8-6-9-18-40)45-22-16-21-44(34-45)54(42-19-10-7-11-20-42)46-31-32-52-49(35-46)48-24-13-15-26-51(48)56-52/h6-35,38H,4-5,36-37H2,1-3H3
• InChIKey: YNTWBWKOUSURFE-UHFFFAOYSA-N
• XLogP: 16.08
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.05
LogP ≤ 5	16.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-N-dibenzothiophen-2-yl-3-N-[4-(1,3-diethyl-5-methylcyclohex-3-en-1-yl)phenyl]-1-N-phenyl-3-N-(2-phenylphenyl)benzene-1,3-diamine?

The IUPAC name of 1-N-dibenzothiophen-2-yl-3-N-[4-(1,3-diethyl-5-methylcyclohex-3-en-1-yl)phenyl]-1-N-phenyl-3-N-(2-phenylphenyl)benzene-1,3-diamine (CID 170243300) is 1-N-dibenzothiophen-2-yl-3-N-[4-(1,3-diethyl-5-methylcyclohex-3-en-1-yl)phenyl]-1-N-phenyl-3-N-(2-phenylphenyl)benzene-1,3-diamine.

What is the SMILES notation for 1-N-dibenzothiophen-2-yl-3-N-[4-(1,3-diethyl-5-methylcyclohex-3-en-1-yl)phenyl]-1-N-phenyl-3-N-(2-phenylphenyl)benzene-1,3-diamine?

The canonical SMILES for 1-N-dibenzothiophen-2-yl-3-N-[4-(1,3-diethyl-5-methylcyclohex-3-en-1-yl)phenyl]-1-N-phenyl-3-N-(2-phenylphenyl)benzene-1,3-diamine is CCC1=CC(C)CC(CC)(c2ccc(N(c3cccc(N(c4ccccc4)c4ccc5sc6ccccc6c5c4)c3)c3ccccc3-c3ccccc3)cc2)C1.

What is the InChIKey of 1-N-dibenzothiophen-2-yl-3-N-[4-(1,3-diethyl-5-methylcyclohex-3-en-1-yl)phenyl]-1-N-phenyl-3-N-(2-phenylphenyl)benzene-1,3-diamine?

The InChIKey is YNTWBWKOUSURFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H48N2S/c1-4-39-33-38(3)36-53(5-2,37-39)41-27-29-43(30-28-41)55(50-25-14-12-23-47(50)40-17-8-6-9-18-40)45-22-16-21-44(34-45)54(42-19-10-7-11-20-42)46-31-32-52-49(35-46)48-24-13-15-26-51(48)56-52/h6-35,38H,4-5,36-37H2,1-3H3.

What are the key properties of 1-N-dibenzothiophen-2-yl-3-N-[4-(1,3-diethyl-5-methylcyclohex-3-en-1-yl)phenyl]-1-N-phenyl-3-N-(2-phenylphenyl)benzene-1,3-diamine?

1-N-dibenzothiophen-2-yl-3-N-[4-(1,3-diethyl-5-methylcyclohex-3-en-1-yl)phenyl]-1-N-phenyl-3-N-(2-phenylphenyl)benzene-1,3-diamine has a molecular weight of 745.05 g/mol, XLogP of 16.08, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-dibenzothiophen-2-yl-3-N-[4-(1,3-diethyl-5-methylcyclohex-3-en-1-yl)phenyl]-1-N-phenyl-3-N-(2-phenylphenyl)benzene-1,3-diamine is sourced from PubChem (CID 170243300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).