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

C53H54F6S2 — CID 59615566

IUPAC3-[2-[2,5-bis(4-tert-butylphenyl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-bis(4-tert-butylphenyl)thiophene
SMILESCC(C)(C)c1ccc(-c2cc(C3=C(c4cc(-c5ccc(C(C)(C)C)cc5)sc4-c4ccc(C(C)(C)C)cc4)C(F)(F)C(F)(F)C3(F)F)c(-c3ccc(C(C)(C)C)cc3)s2)cc1
InChIInChI=1S/C53H54F6S2/c1-47(2,3)35-21-13-31(14-22-35)41-29-39(45(60-41)33-17-25-37(26-18-33)49(7,8)9)43-44(52(56,57)53(58,59)51(43,54)55)40-30-42(32-15-23-36(24-16-32)48(4,5)6)61-46(40)34-19-27-38(28-20-34)50(10,11)12/h13-30H,1-12H3
InChIKeyIFRTTXUBWPZLAT-UHFFFAOYSA-N
MW869.14 g/mol
LogP17.50
Rot. Bonds6

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

3-[2-[2,5-bis(4-tert-butylphenyl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-bis(4-tert-butylphenyl)thiophene (PubChem CID 59615566) has the molecular formula C53H54F6S2 and a molecular weight of 869.14 g/mol. Its IUPAC name is 3-[2-[2,5-bis(4-tert-butylphenyl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-bis(4-tert-butylphenyl)thiophene.

Molecular Properties

Compound Name3-[2-[2,5-bis(4-tert-butylphenyl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-bis(4-tert-butylphenyl)thiophene
PubChem CID59615566
Molecular FormulaC53H54F6S2
Molecular Weight869.14 g/mol
Exact Mass868.36
IUPAC Name3-[2-[2,5-bis(4-tert-butylphenyl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-bis(4-tert-butylphenyl)thiophene
SMILESCC(C)(C)c1ccc(-c2cc(C3=C(c4cc(-c5ccc(C(C)(C)C)cc5)sc4-c4ccc(C(C)(C)C)cc4)C(F)(F)C(F)(F)C3(F)F)c(-c3ccc(C(C)(C)C)cc3)s2)cc1
InChIInChI=1S/C53H54F6S2/c1-47(2,3)35-21-13-31(14-22-35)41-29-39(45(60-41)33-17-25-37(26-18-33)49(7,8)9)43-44(52(56,57)53(58,59)51(43,54)55)40-30-42(32-15-23-36(24-16-32)48(4,5)6)61-46(40)34-19-27-38(28-20-34)50(10,11)12/h13-30H,1-12H3
InChIKeyIFRTTXUBWPZLAT-UHFFFAOYSA-N
XLogP17.50
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500869.14
LogP ≤ 517.50
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 3-[2-[2,5-bis(4-tert-butylphenyl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-bis(4-tert-butylphenyl)thiophene?
The IUPAC name of 3-[2-[2,5-bis(4-tert-butylphenyl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-bis(4-tert-butylphenyl)thiophene (CID 59615566) is 3-[2-[2,5-bis(4-tert-butylphenyl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-bis(4-tert-butylphenyl)thiophene.
What is the SMILES notation for 3-[2-[2,5-bis(4-tert-butylphenyl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-bis(4-tert-butylphenyl)thiophene?
The canonical SMILES for 3-[2-[2,5-bis(4-tert-butylphenyl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-bis(4-tert-butylphenyl)thiophene is CC(C)(C)c1ccc(-c2cc(C3=C(c4cc(-c5ccc(C(C)(C)C)cc5)sc4-c4ccc(C(C)(C)C)cc4)C(F)(F)C(F)(F)C3(F)F)c(-c3ccc(C(C)(C)C)cc3)s2)cc1.
What is the InChIKey of 3-[2-[2,5-bis(4-tert-butylphenyl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-bis(4-tert-butylphenyl)thiophene?
The InChIKey is IFRTTXUBWPZLAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H54F6S2/c1-47(2,3)35-21-13-31(14-22-35)41-29-39(45(60-41)33-17-25-37(26-18-33)49(7,8)9)43-44(52(56,57)53(58,59)51(43,54)55)40-30-42(32-15-23-36(24-16-32)48(4,5)6)61-46(40)34-19-27-38(28-20-34)50(10,11)12/h13-30H,1-12H3.
What are the key properties of 3-[2-[2,5-bis(4-tert-butylphenyl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-bis(4-tert-butylphenyl)thiophene?
3-[2-[2,5-bis(4-tert-butylphenyl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-bis(4-tert-butylphenyl)thiophene has a molecular weight of 869.14 g/mol, XLogP of 17.50, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2,5-bis(4-tert-butylphenyl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2,5-bis(4-tert-butylphenyl)thiophene is sourced from PubChem (CID 59615566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).