4-[3,3,4,4,5,5-hexafluoro-2-(4-methyl-5-phenyl-2-propan-2-ylthiophen-3-yl)cyclopenten-1-yl]-3-methyl-2-phenyl-5-propan-2-ylthiophene

C33H30F6S2 — CID 101157442

IUPAC4-[3,3,4,4,5,5-hexafluoro-2-(4-methyl-5-phenyl-2-propan-2-ylthiophen-3-yl)cyclopenten-1-yl]-3-methyl-2-phenyl-5-propan-2-ylthiophene
SMILESCc1c(-c2ccccc2)sc(C(C)C)c1C1=C(c2c(C(C)C)sc(-c3ccccc3)c2C)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C33H30F6S2/c1-17(2)27-23(19(5)29(40-27)21-13-9-7-10-14-21)25-26(32(36,37)33(38,39)31(25,34)35)24-20(6)30(41-28(24)18(3)4)22-15-11-8-12-16-22/h7-18H,1-6H3
InChIKeyIYRTWWLFWFGFKQ-UHFFFAOYSA-N
MW604.73 g/mol
LogP11.84
Rot. Bonds6

About 4-[3,3,4,4,5,5-hexafluoro-2-(4-methyl-5-phenyl-2-propan-2-ylthiophen-3-yl)cyclopenten-1-yl]-3-methyl-2-phenyl-5-propan-2-ylthiophene

4-[3,3,4,4,5,5-hexafluoro-2-(4-methyl-5-phenyl-2-propan-2-ylthiophen-3-yl)cyclopenten-1-yl]-3-methyl-2-phenyl-5-propan-2-ylthiophene (PubChem CID 101157442) has the molecular formula C33H30F6S2 and a molecular weight of 604.73 g/mol. Its IUPAC name is 4-[3,3,4,4,5,5-hexafluoro-2-(4-methyl-5-phenyl-2-propan-2-ylthiophen-3-yl)cyclopenten-1-yl]-3-methyl-2-phenyl-5-propan-2-ylthiophene.

Molecular Properties

Compound Name4-[3,3,4,4,5,5-hexafluoro-2-(4-methyl-5-phenyl-2-propan-2-ylthiophen-3-yl)cyclopenten-1-yl]-3-methyl-2-phenyl-5-propan-2-ylthiophene
PubChem CID101157442
Molecular FormulaC33H30F6S2
Molecular Weight604.73 g/mol
Exact Mass604.17
IUPAC Name4-[3,3,4,4,5,5-hexafluoro-2-(4-methyl-5-phenyl-2-propan-2-ylthiophen-3-yl)cyclopenten-1-yl]-3-methyl-2-phenyl-5-propan-2-ylthiophene
SMILESCc1c(-c2ccccc2)sc(C(C)C)c1C1=C(c2c(C(C)C)sc(-c3ccccc3)c2C)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C33H30F6S2/c1-17(2)27-23(19(5)29(40-27)21-13-9-7-10-14-21)25-26(32(36,37)33(38,39)31(25,34)35)24-20(6)30(41-28(24)18(3)4)22-15-11-8-12-16-22/h7-18H,1-6H3
InChIKeyIYRTWWLFWFGFKQ-UHFFFAOYSA-N
XLogP11.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.73
LogP ≤ 511.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[3,3,4,4,5,5-hexafluoro-2-(2-methoxy-4-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-2-methoxy-4-methyl-5-phenylthiophene
CID 101223689
5-[4-[4-[2-(2,4-dimethyl-5-phenylthiophen-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-3,5-dimethylthiophen-2-yl]phenoxy]pentane-1-thiol
CID 101343604
2-[3,3,4,4,5,5-hexafluoro-2-(3-methyl-5-phenylthiophen-2-yl)cyclopenten-1-yl]-3-methyl-5-phenylthiophene
CID 101101183
2,5-bis[4-(3,4-dimethyl-5-phenylthiophen-2-yl)phenyl]-3,4-dimethylthiophene
CID 59718202
[3-[3,3,4,4,5,5-hexafluoro-2-(5-phenyl-2-propan-2-ylthiophen-3-yl)cyclopenten-1-yl]-5-phenylthiophen-2-yl]-trimethylsilane
CID 156711257
[4-(2-fluorophenyl)-5-phenyl-2-propan-2-ylthiophen-3-yl]methanol
CID 10758519
ethyl 4-(4-fluorophenyl)-5-phenyl-2-propan-2-ylthiophene-3-carboxylate
CID 10499269
ethane;3-methyl-2-phenyl-5-propan-2-ylthiophene
CID 155737629
2,5-diethynyl-3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-4-methylthiophene
CID 102497315
3-bromo-4-methyl-2,5-diphenylthiophene
CID 89479588
2-fluoro-4-methyl-5-phenylthiophen-3-ol
CID 70965990
[4-[4-[2-[5-[4-(aminomethyl)phenyl]-2,4-dimethylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]methanamine
CID 151297106

Frequently Asked Questions

What is the IUPAC name of 4-[3,3,4,4,5,5-hexafluoro-2-(4-methyl-5-phenyl-2-propan-2-ylthiophen-3-yl)cyclopenten-1-yl]-3-methyl-2-phenyl-5-propan-2-ylthiophene?
The IUPAC name of 4-[3,3,4,4,5,5-hexafluoro-2-(4-methyl-5-phenyl-2-propan-2-ylthiophen-3-yl)cyclopenten-1-yl]-3-methyl-2-phenyl-5-propan-2-ylthiophene (CID 101157442) is 4-[3,3,4,4,5,5-hexafluoro-2-(4-methyl-5-phenyl-2-propan-2-ylthiophen-3-yl)cyclopenten-1-yl]-3-methyl-2-phenyl-5-propan-2-ylthiophene.
What is the SMILES notation for 4-[3,3,4,4,5,5-hexafluoro-2-(4-methyl-5-phenyl-2-propan-2-ylthiophen-3-yl)cyclopenten-1-yl]-3-methyl-2-phenyl-5-propan-2-ylthiophene?
The canonical SMILES for 4-[3,3,4,4,5,5-hexafluoro-2-(4-methyl-5-phenyl-2-propan-2-ylthiophen-3-yl)cyclopenten-1-yl]-3-methyl-2-phenyl-5-propan-2-ylthiophene is Cc1c(-c2ccccc2)sc(C(C)C)c1C1=C(c2c(C(C)C)sc(-c3ccccc3)c2C)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of 4-[3,3,4,4,5,5-hexafluoro-2-(4-methyl-5-phenyl-2-propan-2-ylthiophen-3-yl)cyclopenten-1-yl]-3-methyl-2-phenyl-5-propan-2-ylthiophene?
The InChIKey is IYRTWWLFWFGFKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F6S2/c1-17(2)27-23(19(5)29(40-27)21-13-9-7-10-14-21)25-26(32(36,37)33(38,39)31(25,34)35)24-20(6)30(41-28(24)18(3)4)22-15-11-8-12-16-22/h7-18H,1-6H3.
What are the key properties of 4-[3,3,4,4,5,5-hexafluoro-2-(4-methyl-5-phenyl-2-propan-2-ylthiophen-3-yl)cyclopenten-1-yl]-3-methyl-2-phenyl-5-propan-2-ylthiophene?
4-[3,3,4,4,5,5-hexafluoro-2-(4-methyl-5-phenyl-2-propan-2-ylthiophen-3-yl)cyclopenten-1-yl]-3-methyl-2-phenyl-5-propan-2-ylthiophene has a molecular weight of 604.73 g/mol, XLogP of 11.84, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,3,4,4,5,5-hexafluoro-2-(4-methyl-5-phenyl-2-propan-2-ylthiophen-3-yl)cyclopenten-1-yl]-3-methyl-2-phenyl-5-propan-2-ylthiophene is sourced from PubChem (CID 101157442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).