4,10-bis[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5,9-dimethyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene

C42H24F12S5 — CID 102455536

IUPAC4,10-bis[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5,9-dimethyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
SMILESCc1sc(-c2ccccc2)cc1C1=C(c2sc3c(sc4c(C)c(C5=C(c6cc(-c7ccccc7)sc6C)C(F)(F)C(F)(F)C5(F)F)sc43)c2C)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C42H24F12S5/c1-17-31(29-27(37(43,44)41(51,52)39(29,47)48)23-15-25(55-19(23)3)21-11-7-5-8-12-21)57-35-33(17)59-34-18(2)32(58-36(34)35)30-28(38(45,46)42(53,54)40(30,49)50)24-16-26(56-20(24)4)22-13-9-6-10-14-22/h5-16H,1-4H3
InChIKeyYSBUMZGUWXQNFV-UHFFFAOYSA-N
MW916.96 g/mol
LogP16.53
Rot. Bonds6

About 4,10-bis[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5,9-dimethyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene

4,10-bis[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5,9-dimethyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene (PubChem CID 102455536) has the molecular formula C42H24F12S5 and a molecular weight of 916.96 g/mol. Its IUPAC name is 4,10-bis[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5,9-dimethyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene.

Molecular Properties

Compound Name4,10-bis[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5,9-dimethyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
PubChem CID102455536
Molecular FormulaC42H24F12S5
Molecular Weight916.96 g/mol
Exact Mass916.03
IUPAC Name4,10-bis[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5,9-dimethyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
SMILESCc1sc(-c2ccccc2)cc1C1=C(c2sc3c(sc4c(C)c(C5=C(c6cc(-c7ccccc7)sc6C)C(F)(F)C(F)(F)C5(F)F)sc43)c2C)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C42H24F12S5/c1-17-31(29-27(37(43,44)41(51,52)39(29,47)48)23-15-25(55-19(23)3)21-11-7-5-8-12-21)57-35-33(17)59-34-18(2)32(58-36(34)35)30-28(38(45,46)42(53,54)40(30,49)50)24-16-26(56-20(24)4)22-13-9-6-10-14-22/h5-16H,1-4H3
InChIKeyYSBUMZGUWXQNFV-UHFFFAOYSA-N
XLogP16.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500916.96
LogP ≤ 516.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4,10-bis[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5,9-dimethyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,10-bis[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5,9-dimethyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
The IUPAC name of 4,10-bis[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5,9-dimethyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene (CID 102455536) is 4,10-bis[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5,9-dimethyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene.
What is the SMILES notation for 4,10-bis[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5,9-dimethyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
The canonical SMILES for 4,10-bis[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5,9-dimethyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene is Cc1sc(-c2ccccc2)cc1C1=C(c2sc3c(sc4c(C)c(C5=C(c6cc(-c7ccccc7)sc6C)C(F)(F)C(F)(F)C5(F)F)sc43)c2C)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of 4,10-bis[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5,9-dimethyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
The InChIKey is YSBUMZGUWXQNFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H24F12S5/c1-17-31(29-27(37(43,44)41(51,52)39(29,47)48)23-15-25(55-19(23)3)21-11-7-5-8-12-21)57-35-33(17)59-34-18(2)32(58-36(34)35)30-28(38(45,46)42(53,54)40(30,49)50)24-16-26(56-20(24)4)22-13-9-6-10-14-22/h5-16H,1-4H3.
What are the key properties of 4,10-bis[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5,9-dimethyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
4,10-bis[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5,9-dimethyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene has a molecular weight of 916.96 g/mol, XLogP of 16.53, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,10-bis[3,3,4,4,5,5-hexafluoro-2-(2-methyl-5-phenylthiophen-3-yl)cyclopenten-1-yl]-5,9-dimethyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene is sourced from PubChem (CID 102455536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).