4-(4-butylphenyl)-2-(4-chlorophenyl)-5-(3-methylphenyl)-3-phenylthiophene

C33H29ClS — CID 86341884

IUPAC4-(4-butylphenyl)-2-(4-chlorophenyl)-5-(3-methylphenyl)-3-phenylthiophene
SMILESCCCCc1ccc(-c2c(-c3cccc(C)c3)sc(-c3ccc(Cl)cc3)c2-c2ccccc2)cc1
InChIInChI=1S/C33H29ClS/c1-3-4-10-24-14-16-26(17-15-24)31-30(25-11-6-5-7-12-25)32(27-18-20-29(34)21-19-27)35-33(31)28-13-8-9-23(2)22-28/h5-9,11-22H,3-4,10H2,1-2H3
InChIKeyJLUDNRAVLRDJMH-UHFFFAOYSA-N
MW493.12 g/mol
LogP10.72
Rot. Bonds7

About 4-(4-butylphenyl)-2-(4-chlorophenyl)-5-(3-methylphenyl)-3-phenylthiophene

4-(4-butylphenyl)-2-(4-chlorophenyl)-5-(3-methylphenyl)-3-phenylthiophene (PubChem CID 86341884) has the molecular formula C33H29ClS and a molecular weight of 493.12 g/mol. Its IUPAC name is 4-(4-butylphenyl)-2-(4-chlorophenyl)-5-(3-methylphenyl)-3-phenylthiophene.

Molecular Properties

Compound Name4-(4-butylphenyl)-2-(4-chlorophenyl)-5-(3-methylphenyl)-3-phenylthiophene
PubChem CID86341884
Molecular FormulaC33H29ClS
Molecular Weight493.12 g/mol
Exact Mass492.17
IUPAC Name4-(4-butylphenyl)-2-(4-chlorophenyl)-5-(3-methylphenyl)-3-phenylthiophene
SMILESCCCCc1ccc(-c2c(-c3cccc(C)c3)sc(-c3ccc(Cl)cc3)c2-c2ccccc2)cc1
InChIInChI=1S/C33H29ClS/c1-3-4-10-24-14-16-26(17-15-24)31-30(25-11-6-5-7-12-25)32(27-18-20-29(34)21-19-27)35-33(31)28-13-8-9-23(2)22-28/h5-9,11-22H,3-4,10H2,1-2H3
InChIKeyJLUDNRAVLRDJMH-UHFFFAOYSA-N
XLogP10.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.12
LogP ≤ 510.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-(4-butylphenyl)-2-(4-chlorophenyl)-5-(3-methylphenyl)-3-phenylthiophene?
The IUPAC name of 4-(4-butylphenyl)-2-(4-chlorophenyl)-5-(3-methylphenyl)-3-phenylthiophene (CID 86341884) is 4-(4-butylphenyl)-2-(4-chlorophenyl)-5-(3-methylphenyl)-3-phenylthiophene.
What is the SMILES notation for 4-(4-butylphenyl)-2-(4-chlorophenyl)-5-(3-methylphenyl)-3-phenylthiophene?
The canonical SMILES for 4-(4-butylphenyl)-2-(4-chlorophenyl)-5-(3-methylphenyl)-3-phenylthiophene is CCCCc1ccc(-c2c(-c3cccc(C)c3)sc(-c3ccc(Cl)cc3)c2-c2ccccc2)cc1.
What is the InChIKey of 4-(4-butylphenyl)-2-(4-chlorophenyl)-5-(3-methylphenyl)-3-phenylthiophene?
The InChIKey is JLUDNRAVLRDJMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29ClS/c1-3-4-10-24-14-16-26(17-15-24)31-30(25-11-6-5-7-12-25)32(27-18-20-29(34)21-19-27)35-33(31)28-13-8-9-23(2)22-28/h5-9,11-22H,3-4,10H2,1-2H3.
What are the key properties of 4-(4-butylphenyl)-2-(4-chlorophenyl)-5-(3-methylphenyl)-3-phenylthiophene?
4-(4-butylphenyl)-2-(4-chlorophenyl)-5-(3-methylphenyl)-3-phenylthiophene has a molecular weight of 493.12 g/mol, XLogP of 10.72, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-butylphenyl)-2-(4-chlorophenyl)-5-(3-methylphenyl)-3-phenylthiophene is sourced from PubChem (CID 86341884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).