2,5-bis(2,6-dicyclohexylphenyl)-3,4-dimethylthiophene

C42H56S — CID 118656631

IUPAC2,5-bis(2,6-dicyclohexylphenyl)-3,4-dimethylthiophene
SMILESCc1c(-c2c(C3CCCCC3)cccc2C2CCCCC2)sc(-c2c(C3CCCCC3)cccc2C2CCCCC2)c1C
InChIInChI=1S/C42H56S/c1-29-30(2)42(40-37(33-21-11-5-12-22-33)27-16-28-38(40)34-23-13-6-14-24-34)43-41(29)39-35(31-17-7-3-8-18-31)25-15-26-36(39)32-19-9-4-10-20-32/h15-16,25-28,31-34H,3-14,17-24H2,1-2H3
InChIKeyGBRQKYFZCJMXCT-UHFFFAOYSA-N
MW592.98 g/mol
LogP13.89
Rot. Bonds6

About 2,5-bis(2,6-dicyclohexylphenyl)-3,4-dimethylthiophene

2,5-bis(2,6-dicyclohexylphenyl)-3,4-dimethylthiophene (PubChem CID 118656631) has the molecular formula C42H56S and a molecular weight of 592.98 g/mol. Its IUPAC name is 2,5-bis(2,6-dicyclohexylphenyl)-3,4-dimethylthiophene.

Molecular Properties

Compound Name2,5-bis(2,6-dicyclohexylphenyl)-3,4-dimethylthiophene
PubChem CID118656631
Molecular FormulaC42H56S
Molecular Weight592.98 g/mol
Exact Mass592.41
IUPAC Name2,5-bis(2,6-dicyclohexylphenyl)-3,4-dimethylthiophene
SMILESCc1c(-c2c(C3CCCCC3)cccc2C2CCCCC2)sc(-c2c(C3CCCCC3)cccc2C2CCCCC2)c1C
InChIInChI=1S/C42H56S/c1-29-30(2)42(40-37(33-21-11-5-12-22-33)27-16-28-38(40)34-23-13-6-14-24-34)43-41(29)39-35(31-17-7-3-8-18-31)25-15-26-36(39)32-19-9-4-10-20-32/h15-16,25-28,31-34H,3-14,17-24H2,1-2H3
InChIKeyGBRQKYFZCJMXCT-UHFFFAOYSA-N
XLogP13.89
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.98
LogP ≤ 513.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,5-bis(2,6-dicyclohexylphenyl)-3,4-dimethylthiophene?
The IUPAC name of 2,5-bis(2,6-dicyclohexylphenyl)-3,4-dimethylthiophene (CID 118656631) is 2,5-bis(2,6-dicyclohexylphenyl)-3,4-dimethylthiophene.
What is the SMILES notation for 2,5-bis(2,6-dicyclohexylphenyl)-3,4-dimethylthiophene?
The canonical SMILES for 2,5-bis(2,6-dicyclohexylphenyl)-3,4-dimethylthiophene is Cc1c(-c2c(C3CCCCC3)cccc2C2CCCCC2)sc(-c2c(C3CCCCC3)cccc2C2CCCCC2)c1C.
What is the InChIKey of 2,5-bis(2,6-dicyclohexylphenyl)-3,4-dimethylthiophene?
The InChIKey is GBRQKYFZCJMXCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H56S/c1-29-30(2)42(40-37(33-21-11-5-12-22-33)27-16-28-38(40)34-23-13-6-14-24-34)43-41(29)39-35(31-17-7-3-8-18-31)25-15-26-36(39)32-19-9-4-10-20-32/h15-16,25-28,31-34H,3-14,17-24H2,1-2H3.
What are the key properties of 2,5-bis(2,6-dicyclohexylphenyl)-3,4-dimethylthiophene?
2,5-bis(2,6-dicyclohexylphenyl)-3,4-dimethylthiophene has a molecular weight of 592.98 g/mol, XLogP of 13.89, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(2,6-dicyclohexylphenyl)-3,4-dimethylthiophene is sourced from PubChem (CID 118656631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).