2-[4-(4-chlorophenyl)-2,6-diphenylphenyl]-3-methyl-4,5-dihydro-1,3-thiazol-3-ium perchlorate

C28H23Cl2NO4S — CID 10840169

About 2-[4-(4-chlorophenyl)-2,6-diphenylphenyl]-3-methyl-4,5-dihydro-1,3-thiazol-3-ium perchlorate

2-[4-(4-chlorophenyl)-2,6-diphenylphenyl]-3-methyl-4,5-dihydro-1,3-thiazol-3-ium perchlorate (PubChem CID 10840169) has the molecular formula C28H23Cl2NO4S and a molecular weight of 540.47 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)-2,6-diphenylphenyl]-3-methyl-4,5-dihydro-1,3-thiazol-3-ium perchlorate.

Molecular Properties

• Compound Name: 2-[4-(4-chlorophenyl)-2,6-diphenylphenyl]-3-methyl-4,5-dihydro-1,3-thiazol-3-ium perchlorate
• PubChem CID: 10840169
• Molecular Formula: C28H23Cl2NO4S
• Molecular Weight: 540.47 g/mol
• Exact Mass: 539.07
• IUPAC Name: 2-[4-(4-chlorophenyl)-2,6-diphenylphenyl]-3-methyl-4,5-dihydro-1,3-thiazol-3-ium perchlorate
• SMILES: C[N+]1=C(c2c(-c3ccccc3)cc(-c3ccc(Cl)cc3)cc2-c2ccccc2)SCC1.[O-][Cl+3]([O-])([O-])[O-]
• InChI: InChI=1S/C28H23ClNS.ClHO4/c1-30-16-17-31-28(30)27-25(21-8-4-2-5-9-21)18-23(20-12-14-24(29)15-13-20)19-26(27)22-10-6-3-7-11-22;2-1(3,4)5/h2-15,18-19H,16-17H2,1H3;(H,2,3,4,5)/q+1;/p-1
• InChIKey: BVIHAOWEJOWEQC-UHFFFAOYSA-M
• XLogP: 2.72
• TPSA: 95.25 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.47
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)-2,6-diphenylphenyl]-3-methyl-4,5-dihydro-1,3-thiazol-3-ium perchlorate?

The IUPAC name of 2-[4-(4-chlorophenyl)-2,6-diphenylphenyl]-3-methyl-4,5-dihydro-1,3-thiazol-3-ium perchlorate (CID 10840169) is 2-[4-(4-chlorophenyl)-2,6-diphenylphenyl]-3-methyl-4,5-dihydro-1,3-thiazol-3-ium perchlorate.

What is the SMILES notation for 2-[4-(4-chlorophenyl)-2,6-diphenylphenyl]-3-methyl-4,5-dihydro-1,3-thiazol-3-ium perchlorate?

The canonical SMILES for 2-[4-(4-chlorophenyl)-2,6-diphenylphenyl]-3-methyl-4,5-dihydro-1,3-thiazol-3-ium perchlorate is C[N+]1=C(c2c(-c3ccccc3)cc(-c3ccc(Cl)cc3)cc2-c2ccccc2)SCC1.[O-][Cl+3]([O-])([O-])[O-].

What is the InChIKey of 2-[4-(4-chlorophenyl)-2,6-diphenylphenyl]-3-methyl-4,5-dihydro-1,3-thiazol-3-ium perchlorate?

The InChIKey is BVIHAOWEJOWEQC-UHFFFAOYSA-M. The full InChI is InChI=1S/C28H23ClNS.ClHO4/c1-30-16-17-31-28(30)27-25(21-8-4-2-5-9-21)18-23(20-12-14-24(29)15-13-20)19-26(27)22-10-6-3-7-11-22;2-1(3,4)5/h2-15,18-19H,16-17H2,1H3;(H,2,3,4,5)/q+1;/p-1.

What are the key properties of 2-[4-(4-chlorophenyl)-2,6-diphenylphenyl]-3-methyl-4,5-dihydro-1,3-thiazol-3-ium perchlorate?

2-[4-(4-chlorophenyl)-2,6-diphenylphenyl]-3-methyl-4,5-dihydro-1,3-thiazol-3-ium perchlorate has a molecular weight of 540.47 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4-chlorophenyl)-2,6-diphenylphenyl]-3-methyl-4,5-dihydro-1,3-thiazol-3-ium perchlorate is sourced from PubChem (CID 10840169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).