2-methyl-3-[4-[2-methyl-5-(4-phenylphenyl)thiophen-3-yl]-2,5-dihydrothiophen-3-yl]-5-(4-phenylphenyl)thiophene

C38H30S3 — CID 134864589

IUPAC2-methyl-3-[4-[2-methyl-5-(4-phenylphenyl)thiophen-3-yl]-2,5-dihydrothiophen-3-yl]-5-(4-phenylphenyl)thiophene
SMILESCc1sc(-c2ccc(-c3ccccc3)cc2)cc1C1=C(c2cc(-c3ccc(-c4ccccc4)cc3)sc2C)CSC1
InChIInChI=1S/C38H30S3/c1-25-33(21-37(40-25)31-17-13-29(14-18-31)27-9-5-3-6-10-27)35-23-39-24-36(35)34-22-38(41-26(34)2)32-19-15-30(16-20-32)28-11-7-4-8-12-28/h3-22H,23-24H2,1-2H3
InChIKeyYLTSOTBBJLWNLN-UHFFFAOYSA-N
MW582.86 g/mol
LogP11.75
Rot. Bonds6

About 2-methyl-3-[4-[2-methyl-5-(4-phenylphenyl)thiophen-3-yl]-2,5-dihydrothiophen-3-yl]-5-(4-phenylphenyl)thiophene

2-methyl-3-[4-[2-methyl-5-(4-phenylphenyl)thiophen-3-yl]-2,5-dihydrothiophen-3-yl]-5-(4-phenylphenyl)thiophene (PubChem CID 134864589) has the molecular formula C38H30S3 and a molecular weight of 582.86 g/mol. Its IUPAC name is 2-methyl-3-[4-[2-methyl-5-(4-phenylphenyl)thiophen-3-yl]-2,5-dihydrothiophen-3-yl]-5-(4-phenylphenyl)thiophene.

Molecular Properties

Compound Name2-methyl-3-[4-[2-methyl-5-(4-phenylphenyl)thiophen-3-yl]-2,5-dihydrothiophen-3-yl]-5-(4-phenylphenyl)thiophene
PubChem CID134864589
Molecular FormulaC38H30S3
Molecular Weight582.86 g/mol
Exact Mass582.15
IUPAC Name2-methyl-3-[4-[2-methyl-5-(4-phenylphenyl)thiophen-3-yl]-2,5-dihydrothiophen-3-yl]-5-(4-phenylphenyl)thiophene
SMILESCc1sc(-c2ccc(-c3ccccc3)cc2)cc1C1=C(c2cc(-c3ccc(-c4ccccc4)cc3)sc2C)CSC1
InChIInChI=1S/C38H30S3/c1-25-33(21-37(40-25)31-17-13-29(14-18-31)27-9-5-3-6-10-27)35-23-39-24-36(35)34-22-38(41-26(34)2)32-19-15-30(16-20-32)28-11-7-4-8-12-28/h3-22H,23-24H2,1-2H3
InChIKeyYLTSOTBBJLWNLN-UHFFFAOYSA-N
XLogP11.75
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.86
LogP ≤ 511.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[4-[2-methyl-5-(4-phenylphenyl)thiophen-3-yl]-2,5-dihydrothiophen-3-yl]-5-(4-phenylphenyl)thiophene?
The IUPAC name of 2-methyl-3-[4-[2-methyl-5-(4-phenylphenyl)thiophen-3-yl]-2,5-dihydrothiophen-3-yl]-5-(4-phenylphenyl)thiophene (CID 134864589) is 2-methyl-3-[4-[2-methyl-5-(4-phenylphenyl)thiophen-3-yl]-2,5-dihydrothiophen-3-yl]-5-(4-phenylphenyl)thiophene.
What is the SMILES notation for 2-methyl-3-[4-[2-methyl-5-(4-phenylphenyl)thiophen-3-yl]-2,5-dihydrothiophen-3-yl]-5-(4-phenylphenyl)thiophene?
The canonical SMILES for 2-methyl-3-[4-[2-methyl-5-(4-phenylphenyl)thiophen-3-yl]-2,5-dihydrothiophen-3-yl]-5-(4-phenylphenyl)thiophene is Cc1sc(-c2ccc(-c3ccccc3)cc2)cc1C1=C(c2cc(-c3ccc(-c4ccccc4)cc3)sc2C)CSC1.
What is the InChIKey of 2-methyl-3-[4-[2-methyl-5-(4-phenylphenyl)thiophen-3-yl]-2,5-dihydrothiophen-3-yl]-5-(4-phenylphenyl)thiophene?
The InChIKey is YLTSOTBBJLWNLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H30S3/c1-25-33(21-37(40-25)31-17-13-29(14-18-31)27-9-5-3-6-10-27)35-23-39-24-36(35)34-22-38(41-26(34)2)32-19-15-30(16-20-32)28-11-7-4-8-12-28/h3-22H,23-24H2,1-2H3.
What are the key properties of 2-methyl-3-[4-[2-methyl-5-(4-phenylphenyl)thiophen-3-yl]-2,5-dihydrothiophen-3-yl]-5-(4-phenylphenyl)thiophene?
2-methyl-3-[4-[2-methyl-5-(4-phenylphenyl)thiophen-3-yl]-2,5-dihydrothiophen-3-yl]-5-(4-phenylphenyl)thiophene has a molecular weight of 582.86 g/mol, XLogP of 11.75, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[4-[2-methyl-5-(4-phenylphenyl)thiophen-3-yl]-2,5-dihydrothiophen-3-yl]-5-(4-phenylphenyl)thiophene is sourced from PubChem (CID 134864589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).