2-(4-tert-butylphenyl)-3-[2-[2-(4-tert-butylphenyl)-5-(4-chlorophenyl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-(4-chlorophenyl)thiophene

C45H36Cl2F6S2 — CID 89483994

IUPAC2-(4-tert-butylphenyl)-3-[2-[2-(4-tert-butylphenyl)-5-(4-chlorophenyl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-(4-chlorophenyl)thiophene
SMILESCC(C)(C)c1ccc(-c2sc(-c3ccc(Cl)cc3)cc2C2=C(c3cc(-c4ccc(Cl)cc4)sc3-c3ccc(C(C)(C)C)cc3)C(F)(F)C(F)(F)C2(F)F)cc1
InChIInChI=1S/C45H36Cl2F6S2/c1-41(2,3)29-15-7-27(8-16-29)39-33(23-35(54-39)25-11-19-31(46)20-12-25)37-38(44(50,51)45(52,53)43(37,48)49)34-24-36(26-13-21-32(47)22-14-26)55-40(34)28-9-17-30(18-10-28)42(4,5)6/h7-24H,1-6H3
InChIKeyPWMPCMGZYACBNN-UHFFFAOYSA-N
MW825.81 g/mol
LogP16.21
Rot. Bonds6

About 2-(4-tert-butylphenyl)-3-[2-[2-(4-tert-butylphenyl)-5-(4-chlorophenyl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-(4-chlorophenyl)thiophene

2-(4-tert-butylphenyl)-3-[2-[2-(4-tert-butylphenyl)-5-(4-chlorophenyl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-(4-chlorophenyl)thiophene (PubChem CID 89483994) has the molecular formula C45H36Cl2F6S2 and a molecular weight of 825.81 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-3-[2-[2-(4-tert-butylphenyl)-5-(4-chlorophenyl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-(4-chlorophenyl)thiophene.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-3-[2-[2-(4-tert-butylphenyl)-5-(4-chlorophenyl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-(4-chlorophenyl)thiophene
PubChem CID89483994
Molecular FormulaC45H36Cl2F6S2
Molecular Weight825.81 g/mol
Exact Mass824.15
IUPAC Name2-(4-tert-butylphenyl)-3-[2-[2-(4-tert-butylphenyl)-5-(4-chlorophenyl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-(4-chlorophenyl)thiophene
SMILESCC(C)(C)c1ccc(-c2sc(-c3ccc(Cl)cc3)cc2C2=C(c3cc(-c4ccc(Cl)cc4)sc3-c3ccc(C(C)(C)C)cc3)C(F)(F)C(F)(F)C2(F)F)cc1
InChIInChI=1S/C45H36Cl2F6S2/c1-41(2,3)29-15-7-27(8-16-29)39-33(23-35(54-39)25-11-19-31(46)20-12-25)37-38(44(50,51)45(52,53)43(37,48)49)34-24-36(26-13-21-32(47)22-14-26)55-40(34)28-9-17-30(18-10-28)42(4,5)6/h7-24H,1-6H3
InChIKeyPWMPCMGZYACBNN-UHFFFAOYSA-N
XLogP16.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.81
LogP ≤ 516.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-3-[2-[2-(4-tert-butylphenyl)-5-(4-chlorophenyl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-(4-chlorophenyl)thiophene?
The IUPAC name of 2-(4-tert-butylphenyl)-3-[2-[2-(4-tert-butylphenyl)-5-(4-chlorophenyl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-(4-chlorophenyl)thiophene (CID 89483994) is 2-(4-tert-butylphenyl)-3-[2-[2-(4-tert-butylphenyl)-5-(4-chlorophenyl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-(4-chlorophenyl)thiophene.
What is the SMILES notation for 2-(4-tert-butylphenyl)-3-[2-[2-(4-tert-butylphenyl)-5-(4-chlorophenyl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-(4-chlorophenyl)thiophene?
The canonical SMILES for 2-(4-tert-butylphenyl)-3-[2-[2-(4-tert-butylphenyl)-5-(4-chlorophenyl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-(4-chlorophenyl)thiophene is CC(C)(C)c1ccc(-c2sc(-c3ccc(Cl)cc3)cc2C2=C(c3cc(-c4ccc(Cl)cc4)sc3-c3ccc(C(C)(C)C)cc3)C(F)(F)C(F)(F)C2(F)F)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-3-[2-[2-(4-tert-butylphenyl)-5-(4-chlorophenyl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-(4-chlorophenyl)thiophene?
The InChIKey is PWMPCMGZYACBNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H36Cl2F6S2/c1-41(2,3)29-15-7-27(8-16-29)39-33(23-35(54-39)25-11-19-31(46)20-12-25)37-38(44(50,51)45(52,53)43(37,48)49)34-24-36(26-13-21-32(47)22-14-26)55-40(34)28-9-17-30(18-10-28)42(4,5)6/h7-24H,1-6H3.
What are the key properties of 2-(4-tert-butylphenyl)-3-[2-[2-(4-tert-butylphenyl)-5-(4-chlorophenyl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-(4-chlorophenyl)thiophene?
2-(4-tert-butylphenyl)-3-[2-[2-(4-tert-butylphenyl)-5-(4-chlorophenyl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-(4-chlorophenyl)thiophene has a molecular weight of 825.81 g/mol, XLogP of 16.21, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-3-[2-[2-(4-tert-butylphenyl)-5-(4-chlorophenyl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-(4-chlorophenyl)thiophene is sourced from PubChem (CID 89483994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).