2-(4-hexylphenyl)-5-[4-[5-(4-hexylphenyl)thiophen-2-yl]phenyl]thiophene

C38H42S2 — CID 12067694

IUPAC2-(4-hexylphenyl)-5-[4-[5-(4-hexylphenyl)thiophen-2-yl]phenyl]thiophene
SMILESCCCCCCc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(CCCCCC)cc5)s4)cc3)s2)cc1
InChIInChI=1S/C38H42S2/c1-3-5-7-9-11-29-13-17-31(18-14-29)35-25-27-37(39-35)33-21-23-34(24-22-33)38-28-26-36(40-38)32-19-15-30(16-20-32)12-10-8-6-4-2/h13-28H,3-12H2,1-2H3
InChIKeyFQLQIJXZPNCRTC-UHFFFAOYSA-N
MW562.89 g/mol
LogP12.72
Rot. Bonds14

About 2-(4-hexylphenyl)-5-[4-[5-(4-hexylphenyl)thiophen-2-yl]phenyl]thiophene

2-(4-hexylphenyl)-5-[4-[5-(4-hexylphenyl)thiophen-2-yl]phenyl]thiophene (PubChem CID 12067694) has the molecular formula C38H42S2 and a molecular weight of 562.89 g/mol. Its IUPAC name is 2-(4-hexylphenyl)-5-[4-[5-(4-hexylphenyl)thiophen-2-yl]phenyl]thiophene.

Molecular Properties

Compound Name2-(4-hexylphenyl)-5-[4-[5-(4-hexylphenyl)thiophen-2-yl]phenyl]thiophene
PubChem CID12067694
Molecular FormulaC38H42S2
Molecular Weight562.89 g/mol
Exact Mass562.27
IUPAC Name2-(4-hexylphenyl)-5-[4-[5-(4-hexylphenyl)thiophen-2-yl]phenyl]thiophene
SMILESCCCCCCc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(CCCCCC)cc5)s4)cc3)s2)cc1
InChIInChI=1S/C38H42S2/c1-3-5-7-9-11-29-13-17-31(18-14-29)35-25-27-37(39-35)33-21-23-34(24-22-33)38-28-26-36(40-38)32-19-15-30(16-20-32)12-10-8-6-4-2/h13-28H,3-12H2,1-2H3
InChIKeyFQLQIJXZPNCRTC-UHFFFAOYSA-N
XLogP12.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.89
LogP ≤ 512.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(4-hexylphenyl)-5-[4-[5-(4-hexylphenyl)thiophen-2-yl]phenyl]thiophene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-hexylphenyl)-5-[4-[5-(4-hexylphenyl)thiophen-2-yl]phenyl]thiophene?
The IUPAC name of 2-(4-hexylphenyl)-5-[4-[5-(4-hexylphenyl)thiophen-2-yl]phenyl]thiophene (CID 12067694) is 2-(4-hexylphenyl)-5-[4-[5-(4-hexylphenyl)thiophen-2-yl]phenyl]thiophene.
What is the SMILES notation for 2-(4-hexylphenyl)-5-[4-[5-(4-hexylphenyl)thiophen-2-yl]phenyl]thiophene?
The canonical SMILES for 2-(4-hexylphenyl)-5-[4-[5-(4-hexylphenyl)thiophen-2-yl]phenyl]thiophene is CCCCCCc1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(CCCCCC)cc5)s4)cc3)s2)cc1.
What is the InChIKey of 2-(4-hexylphenyl)-5-[4-[5-(4-hexylphenyl)thiophen-2-yl]phenyl]thiophene?
The InChIKey is FQLQIJXZPNCRTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42S2/c1-3-5-7-9-11-29-13-17-31(18-14-29)35-25-27-37(39-35)33-21-23-34(24-22-33)38-28-26-36(40-38)32-19-15-30(16-20-32)12-10-8-6-4-2/h13-28H,3-12H2,1-2H3.
What are the key properties of 2-(4-hexylphenyl)-5-[4-[5-(4-hexylphenyl)thiophen-2-yl]phenyl]thiophene?
2-(4-hexylphenyl)-5-[4-[5-(4-hexylphenyl)thiophen-2-yl]phenyl]thiophene has a molecular weight of 562.89 g/mol, XLogP of 12.72, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hexylphenyl)-5-[4-[5-(4-hexylphenyl)thiophen-2-yl]phenyl]thiophene is sourced from PubChem (CID 12067694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).