3-[4-[3-[2-[2-(4-butoxyphenyl)-5-(5-tert-butylthiophen-2-yl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-(5-tert-butylthiophen-2-yl)thiophen-2-yl]phenoxy]propan-1-ol

C48H48F6O3S4 — CID 90397635

IUPAC3-[4-[3-[2-[2-(4-butoxyphenyl)-5-(5-tert-butylthiophen-2-yl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-(5-tert-butylthiophen-2-yl)thiophen-2-yl]phenoxy]propan-1-ol
SMILESCCCCOc1ccc(-c2sc(-c3ccc(C(C)(C)C)s3)cc2C2=C(c3cc(-c4ccc(C(C)(C)C)s4)sc3-c3ccc(OCCCO)cc3)C(F)(F)C(F)(F)C2(F)F)cc1
InChIInChI=1S/C48H48F6O3S4/c1-8-9-24-56-30-15-11-28(12-16-30)42-32(26-36(60-42)34-19-21-38(58-34)44(2,3)4)40-41(47(51,52)48(53,54)46(40,49)50)33-27-37(35-20-22-39(59-35)45(5,6)7)61-43(33)29-13-17-31(18-14-29)57-25-10-23-55/h11-22,26-27,55H,8-10,23-25H2,1-7H3
InChIKeyWDVHEXREKUCSPA-UHFFFAOYSA-N
MW915.16 g/mol
LogP15.97
Rot. Bonds14

About 3-[4-[3-[2-[2-(4-butoxyphenyl)-5-(5-tert-butylthiophen-2-yl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-(5-tert-butylthiophen-2-yl)thiophen-2-yl]phenoxy]propan-1-ol

3-[4-[3-[2-[2-(4-butoxyphenyl)-5-(5-tert-butylthiophen-2-yl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-(5-tert-butylthiophen-2-yl)thiophen-2-yl]phenoxy]propan-1-ol (PubChem CID 90397635) has the molecular formula C48H48F6O3S4 and a molecular weight of 915.16 g/mol. Its IUPAC name is 3-[4-[3-[2-[2-(4-butoxyphenyl)-5-(5-tert-butylthiophen-2-yl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-(5-tert-butylthiophen-2-yl)thiophen-2-yl]phenoxy]propan-1-ol.

Molecular Properties

Compound Name3-[4-[3-[2-[2-(4-butoxyphenyl)-5-(5-tert-butylthiophen-2-yl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-(5-tert-butylthiophen-2-yl)thiophen-2-yl]phenoxy]propan-1-ol
PubChem CID90397635
Molecular FormulaC48H48F6O3S4
Molecular Weight915.16 g/mol
Exact Mass914.24
IUPAC Name3-[4-[3-[2-[2-(4-butoxyphenyl)-5-(5-tert-butylthiophen-2-yl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-(5-tert-butylthiophen-2-yl)thiophen-2-yl]phenoxy]propan-1-ol
SMILESCCCCOc1ccc(-c2sc(-c3ccc(C(C)(C)C)s3)cc2C2=C(c3cc(-c4ccc(C(C)(C)C)s4)sc3-c3ccc(OCCCO)cc3)C(F)(F)C(F)(F)C2(F)F)cc1
InChIInChI=1S/C48H48F6O3S4/c1-8-9-24-56-30-15-11-28(12-16-30)42-32(26-36(60-42)34-19-21-38(58-34)44(2,3)4)40-41(47(51,52)48(53,54)46(40,49)50)33-27-37(35-20-22-39(59-35)45(5,6)7)61-43(33)29-13-17-31(18-14-29)57-25-10-23-55/h11-22,26-27,55H,8-10,23-25H2,1-7H3
InChIKeyWDVHEXREKUCSPA-UHFFFAOYSA-N
XLogP15.97
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500915.16
LogP ≤ 515.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[2-[2-(4-butoxyphenyl)-5-(5-tert-butylthiophen-2-yl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-(5-tert-butylthiophen-2-yl)thiophen-2-yl]phenoxy]propan-1-ol?
The IUPAC name of 3-[4-[3-[2-[2-(4-butoxyphenyl)-5-(5-tert-butylthiophen-2-yl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-(5-tert-butylthiophen-2-yl)thiophen-2-yl]phenoxy]propan-1-ol (CID 90397635) is 3-[4-[3-[2-[2-(4-butoxyphenyl)-5-(5-tert-butylthiophen-2-yl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-(5-tert-butylthiophen-2-yl)thiophen-2-yl]phenoxy]propan-1-ol.
What is the SMILES notation for 3-[4-[3-[2-[2-(4-butoxyphenyl)-5-(5-tert-butylthiophen-2-yl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-(5-tert-butylthiophen-2-yl)thiophen-2-yl]phenoxy]propan-1-ol?
The canonical SMILES for 3-[4-[3-[2-[2-(4-butoxyphenyl)-5-(5-tert-butylthiophen-2-yl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-(5-tert-butylthiophen-2-yl)thiophen-2-yl]phenoxy]propan-1-ol is CCCCOc1ccc(-c2sc(-c3ccc(C(C)(C)C)s3)cc2C2=C(c3cc(-c4ccc(C(C)(C)C)s4)sc3-c3ccc(OCCCO)cc3)C(F)(F)C(F)(F)C2(F)F)cc1.
What is the InChIKey of 3-[4-[3-[2-[2-(4-butoxyphenyl)-5-(5-tert-butylthiophen-2-yl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-(5-tert-butylthiophen-2-yl)thiophen-2-yl]phenoxy]propan-1-ol?
The InChIKey is WDVHEXREKUCSPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H48F6O3S4/c1-8-9-24-56-30-15-11-28(12-16-30)42-32(26-36(60-42)34-19-21-38(58-34)44(2,3)4)40-41(47(51,52)48(53,54)46(40,49)50)33-27-37(35-20-22-39(59-35)45(5,6)7)61-43(33)29-13-17-31(18-14-29)57-25-10-23-55/h11-22,26-27,55H,8-10,23-25H2,1-7H3.
What are the key properties of 3-[4-[3-[2-[2-(4-butoxyphenyl)-5-(5-tert-butylthiophen-2-yl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-(5-tert-butylthiophen-2-yl)thiophen-2-yl]phenoxy]propan-1-ol?
3-[4-[3-[2-[2-(4-butoxyphenyl)-5-(5-tert-butylthiophen-2-yl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-(5-tert-butylthiophen-2-yl)thiophen-2-yl]phenoxy]propan-1-ol has a molecular weight of 915.16 g/mol, XLogP of 15.97, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[2-[2-(4-butoxyphenyl)-5-(5-tert-butylthiophen-2-yl)thiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-(5-tert-butylthiophen-2-yl)thiophen-2-yl]phenoxy]propan-1-ol is sourced from PubChem (CID 90397635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).