2-[1-[4-[2-[4-(4-tert-butylcyclohexen-1-yl)phenyl]-3-[4-(2,4-dimethylphenyl)anilino]but-3-enyl]phenyl]ethenylamino]ethanethiol

C44H52N2S — CID 143734856

About 2-[1-[4-[2-[4-(4-tert-butylcyclohexen-1-yl)phenyl]-3-[4-(2,4-dimethylphenyl)anilino]but-3-enyl]phenyl]ethenylamino]ethanethiol

2-[1-[4-[2-[4-(4-tert-butylcyclohexen-1-yl)phenyl]-3-[4-(2,4-dimethylphenyl)anilino]but-3-enyl]phenyl]ethenylamino]ethanethiol (PubChem CID 143734856) has the molecular formula C44H52N2S and a molecular weight of 640.98 g/mol. Its IUPAC name is 2-[1-[4-[2-[4-(4-tert-butylcyclohexen-1-yl)phenyl]-3-[4-(2,4-dimethylphenyl)anilino]but-3-enyl]phenyl]ethenylamino]ethanethiol.

Molecular Properties

• Compound Name: 2-[1-[4-[2-[4-(4-tert-butylcyclohexen-1-yl)phenyl]-3-[4-(2,4-dimethylphenyl)anilino]but-3-enyl]phenyl]ethenylamino]ethanethiol
• PubChem CID: 143734856
• Molecular Formula: C44H52N2S
• Molecular Weight: 640.98 g/mol
• Exact Mass: 640.39
• IUPAC Name: 2-[1-[4-[2-[4-(4-tert-butylcyclohexen-1-yl)phenyl]-3-[4-(2,4-dimethylphenyl)anilino]but-3-enyl]phenyl]ethenylamino]ethanethiol
• SMILES: C=C(NCCS)c1ccc(CC(C(=C)Nc2ccc(-c3ccc(C)cc3C)cc2)c2ccc(C3=CCC(C(C)(C)C)CC3)cc2)cc1
• InChI: InChI=1S/C44H52N2S/c1-30-8-25-42(31(2)28-30)38-19-23-41(24-20-38)46-33(4)43(29-34-9-11-35(12-10-34)32(3)45-26-27-47)39-15-13-36(14-16-39)37-17-21-40(22-18-37)44(5,6)7/h8-17,19-20,23-25,28,40,43,45-47H,3-4,18,21-22,26-27,29H2,1-2,5-7H3
• InChIKey: CAQBAAORTRBROH-UHFFFAOYSA-N
• XLogP: 11.64
• TPSA: 24.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.98
LogP ≤ 5	11.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[2-[4-(4-tert-butylcyclohexen-1-yl)phenyl]-3-[4-(2,4-dimethylphenyl)anilino]but-3-enyl]phenyl]ethenylamino]ethanethiol?

The IUPAC name of 2-[1-[4-[2-[4-(4-tert-butylcyclohexen-1-yl)phenyl]-3-[4-(2,4-dimethylphenyl)anilino]but-3-enyl]phenyl]ethenylamino]ethanethiol (CID 143734856) is 2-[1-[4-[2-[4-(4-tert-butylcyclohexen-1-yl)phenyl]-3-[4-(2,4-dimethylphenyl)anilino]but-3-enyl]phenyl]ethenylamino]ethanethiol.

What is the SMILES notation for 2-[1-[4-[2-[4-(4-tert-butylcyclohexen-1-yl)phenyl]-3-[4-(2,4-dimethylphenyl)anilino]but-3-enyl]phenyl]ethenylamino]ethanethiol?

The canonical SMILES for 2-[1-[4-[2-[4-(4-tert-butylcyclohexen-1-yl)phenyl]-3-[4-(2,4-dimethylphenyl)anilino]but-3-enyl]phenyl]ethenylamino]ethanethiol is C=C(NCCS)c1ccc(CC(C(=C)Nc2ccc(-c3ccc(C)cc3C)cc2)c2ccc(C3=CCC(C(C)(C)C)CC3)cc2)cc1.

What is the InChIKey of 2-[1-[4-[2-[4-(4-tert-butylcyclohexen-1-yl)phenyl]-3-[4-(2,4-dimethylphenyl)anilino]but-3-enyl]phenyl]ethenylamino]ethanethiol?

The InChIKey is CAQBAAORTRBROH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H52N2S/c1-30-8-25-42(31(2)28-30)38-19-23-41(24-20-38)46-33(4)43(29-34-9-11-35(12-10-34)32(3)45-26-27-47)39-15-13-36(14-16-39)37-17-21-40(22-18-37)44(5,6)7/h8-17,19-20,23-25,28,40,43,45-47H,3-4,18,21-22,26-27,29H2,1-2,5-7H3.

What are the key properties of 2-[1-[4-[2-[4-(4-tert-butylcyclohexen-1-yl)phenyl]-3-[4-(2,4-dimethylphenyl)anilino]but-3-enyl]phenyl]ethenylamino]ethanethiol?

2-[1-[4-[2-[4-(4-tert-butylcyclohexen-1-yl)phenyl]-3-[4-(2,4-dimethylphenyl)anilino]but-3-enyl]phenyl]ethenylamino]ethanethiol has a molecular weight of 640.98 g/mol, XLogP of 11.64, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[4-[2-[4-(4-tert-butylcyclohexen-1-yl)phenyl]-3-[4-(2,4-dimethylphenyl)anilino]but-3-enyl]phenyl]ethenylamino]ethanethiol is sourced from PubChem (CID 143734856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).