2,5-bis[4-(3,4-dimethyl-5-phenylthiophen-2-yl)phenyl]-3,4-dimethylthiophene

C42H36S3 — CID 59718202

IUPAC2,5-bis[4-(3,4-dimethyl-5-phenylthiophen-2-yl)phenyl]-3,4-dimethylthiophene
SMILESCc1c(-c2ccccc2)sc(-c2ccc(-c3sc(-c4ccc(-c5sc(-c6ccccc6)c(C)c5C)cc4)c(C)c3C)cc2)c1C
InChIInChI=1S/C42H36S3/c1-25-27(3)39(43-37(25)31-13-9-7-10-14-31)33-17-21-35(22-18-33)41-29(5)30(6)42(45-41)36-23-19-34(20-24-36)40-28(4)26(2)38(44-40)32-15-11-8-12-16-32/h7-24H,1-6H3
InChIKeySKKMRSGUJWUTPD-UHFFFAOYSA-N
MW636.95 g/mol
LogP13.72
Rot. Bonds6

About 2,5-bis[4-(3,4-dimethyl-5-phenylthiophen-2-yl)phenyl]-3,4-dimethylthiophene

2,5-bis[4-(3,4-dimethyl-5-phenylthiophen-2-yl)phenyl]-3,4-dimethylthiophene (PubChem CID 59718202) has the molecular formula C42H36S3 and a molecular weight of 636.95 g/mol. Its IUPAC name is 2,5-bis[4-(3,4-dimethyl-5-phenylthiophen-2-yl)phenyl]-3,4-dimethylthiophene.

Molecular Properties

Compound Name2,5-bis[4-(3,4-dimethyl-5-phenylthiophen-2-yl)phenyl]-3,4-dimethylthiophene
PubChem CID59718202
Molecular FormulaC42H36S3
Molecular Weight636.95 g/mol
Exact Mass636.20
IUPAC Name2,5-bis[4-(3,4-dimethyl-5-phenylthiophen-2-yl)phenyl]-3,4-dimethylthiophene
SMILESCc1c(-c2ccccc2)sc(-c2ccc(-c3sc(-c4ccc(-c5sc(-c6ccccc6)c(C)c5C)cc4)c(C)c3C)cc2)c1C
InChIInChI=1S/C42H36S3/c1-25-27(3)39(43-37(25)31-13-9-7-10-14-31)33-17-21-35(22-18-33)41-29(5)30(6)42(45-41)36-23-19-34(20-24-36)40-28(4)26(2)38(44-40)32-15-11-8-12-16-32/h7-24H,1-6H3
InChIKeySKKMRSGUJWUTPD-UHFFFAOYSA-N
XLogP13.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.95
LogP ≤ 513.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2,5-bis[4-(3,4-dimethyl-5-phenylthiophen-2-yl)phenyl]-3,4-dimethylthiophene 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 2,5-bis[4-(3,4-dimethyl-5-phenylthiophen-2-yl)phenyl]-3,4-dimethylthiophene?
The IUPAC name of 2,5-bis[4-(3,4-dimethyl-5-phenylthiophen-2-yl)phenyl]-3,4-dimethylthiophene (CID 59718202) is 2,5-bis[4-(3,4-dimethyl-5-phenylthiophen-2-yl)phenyl]-3,4-dimethylthiophene.
What is the SMILES notation for 2,5-bis[4-(3,4-dimethyl-5-phenylthiophen-2-yl)phenyl]-3,4-dimethylthiophene?
The canonical SMILES for 2,5-bis[4-(3,4-dimethyl-5-phenylthiophen-2-yl)phenyl]-3,4-dimethylthiophene is Cc1c(-c2ccccc2)sc(-c2ccc(-c3sc(-c4ccc(-c5sc(-c6ccccc6)c(C)c5C)cc4)c(C)c3C)cc2)c1C.
What is the InChIKey of 2,5-bis[4-(3,4-dimethyl-5-phenylthiophen-2-yl)phenyl]-3,4-dimethylthiophene?
The InChIKey is SKKMRSGUJWUTPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H36S3/c1-25-27(3)39(43-37(25)31-13-9-7-10-14-31)33-17-21-35(22-18-33)41-29(5)30(6)42(45-41)36-23-19-34(20-24-36)40-28(4)26(2)38(44-40)32-15-11-8-12-16-32/h7-24H,1-6H3.
What are the key properties of 2,5-bis[4-(3,4-dimethyl-5-phenylthiophen-2-yl)phenyl]-3,4-dimethylthiophene?
2,5-bis[4-(3,4-dimethyl-5-phenylthiophen-2-yl)phenyl]-3,4-dimethylthiophene has a molecular weight of 636.95 g/mol, XLogP of 13.72, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[4-(3,4-dimethyl-5-phenylthiophen-2-yl)phenyl]-3,4-dimethylthiophene is sourced from PubChem (CID 59718202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).