4-[5-[4-[[4-[5-[4-(dimethylamino)phenyl]thiophen-2-yl]-2,6-dimethoxyphenyl]methyl]-3,5-dimethoxyphenyl]thiophen-2-yl]-N,N-dimethylaniline

C41H41N2O4S2+ — CID 153277370

About 4-[5-[4-[[4-[5-[4-(dimethylamino)phenyl]thiophen-2-yl]-2,6-dimethoxyphenyl]methyl]-3,5-dimethoxyphenyl]thiophen-2-yl]-N,N-dimethylaniline

4-[5-[4-[[4-[5-[4-(dimethylamino)phenyl]thiophen-2-yl]-2,6-dimethoxyphenyl]methyl]-3,5-dimethoxyphenyl]thiophen-2-yl]-N,N-dimethylaniline (PubChem CID 153277370) has the molecular formula C41H41N2O4S2+ and a molecular weight of 689.92 g/mol. Its IUPAC name is 4-[5-[4-[[4-[5-[4-(dimethylamino)phenyl]thiophen-2-yl]-2,6-dimethoxyphenyl]methyl]-3,5-dimethoxyphenyl]thiophen-2-yl]-N,N-dimethylaniline.

Molecular Properties

• Compound Name: 4-[5-[4-[[4-[5-[4-(dimethylamino)phenyl]thiophen-2-yl]-2,6-dimethoxyphenyl]methyl]-3,5-dimethoxyphenyl]thiophen-2-yl]-N,N-dimethylaniline
• PubChem CID: 153277370
• Molecular Formula: C41H41N2O4S2+
• Molecular Weight: 689.92 g/mol
• Exact Mass: 689.25
• IUPAC Name: 4-[5-[4-[[4-[5-[4-(dimethylamino)phenyl]thiophen-2-yl]-2,6-dimethoxyphenyl]methyl]-3,5-dimethoxyphenyl]thiophen-2-yl]-N,N-dimethylaniline
• SMILES: COc1cc(-c2ccc(-c3ccc(N(C)C)cc3)s2)cc(OC)c1[CH+]c1c(OC)cc(-c2ccc(-c3ccc(N(C)C)cc3)s2)cc1OC
• InChI: InChI=1S/C41H41N2O4S2/c1-42(2)30-13-9-26(10-14-30)38-17-19-40(48-38)28-21-34(44-5)32(35(22-28)45-6)25-33-36(46-7)23-29(24-37(33)47-8)41-20-18-39(49-41)27-11-15-31(16-12-27)43(3)4/h9-25H,1-8H3/q+1
• InChIKey: GTGJCKMUTCINQB-UHFFFAOYSA-N
• XLogP: 10.24
• TPSA: 43.40 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.92
LogP ≤ 5	10.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-[[4-[5-[4-(dimethylamino)phenyl]thiophen-2-yl]-2,6-dimethoxyphenyl]methyl]-3,5-dimethoxyphenyl]thiophen-2-yl]-N,N-dimethylaniline?

The IUPAC name of 4-[5-[4-[[4-[5-[4-(dimethylamino)phenyl]thiophen-2-yl]-2,6-dimethoxyphenyl]methyl]-3,5-dimethoxyphenyl]thiophen-2-yl]-N,N-dimethylaniline (CID 153277370) is 4-[5-[4-[[4-[5-[4-(dimethylamino)phenyl]thiophen-2-yl]-2,6-dimethoxyphenyl]methyl]-3,5-dimethoxyphenyl]thiophen-2-yl]-N,N-dimethylaniline.

What is the SMILES notation for 4-[5-[4-[[4-[5-[4-(dimethylamino)phenyl]thiophen-2-yl]-2,6-dimethoxyphenyl]methyl]-3,5-dimethoxyphenyl]thiophen-2-yl]-N,N-dimethylaniline?

The canonical SMILES for 4-[5-[4-[[4-[5-[4-(dimethylamino)phenyl]thiophen-2-yl]-2,6-dimethoxyphenyl]methyl]-3,5-dimethoxyphenyl]thiophen-2-yl]-N,N-dimethylaniline is COc1cc(-c2ccc(-c3ccc(N(C)C)cc3)s2)cc(OC)c1[CH+]c1c(OC)cc(-c2ccc(-c3ccc(N(C)C)cc3)s2)cc1OC.

What is the InChIKey of 4-[5-[4-[[4-[5-[4-(dimethylamino)phenyl]thiophen-2-yl]-2,6-dimethoxyphenyl]methyl]-3,5-dimethoxyphenyl]thiophen-2-yl]-N,N-dimethylaniline?

The InChIKey is GTGJCKMUTCINQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H41N2O4S2/c1-42(2)30-13-9-26(10-14-30)38-17-19-40(48-38)28-21-34(44-5)32(35(22-28)45-6)25-33-36(46-7)23-29(24-37(33)47-8)41-20-18-39(49-41)27-11-15-31(16-12-27)43(3)4/h9-25H,1-8H3/q+1.

What are the key properties of 4-[5-[4-[[4-[5-[4-(dimethylamino)phenyl]thiophen-2-yl]-2,6-dimethoxyphenyl]methyl]-3,5-dimethoxyphenyl]thiophen-2-yl]-N,N-dimethylaniline?

4-[5-[4-[[4-[5-[4-(dimethylamino)phenyl]thiophen-2-yl]-2,6-dimethoxyphenyl]methyl]-3,5-dimethoxyphenyl]thiophen-2-yl]-N,N-dimethylaniline has a molecular weight of 689.92 g/mol, XLogP of 10.24, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[4-[[4-[5-[4-(dimethylamino)phenyl]thiophen-2-yl]-2,6-dimethoxyphenyl]methyl]-3,5-dimethoxyphenyl]thiophen-2-yl]-N,N-dimethylaniline is sourced from PubChem (CID 153277370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).