5-(5-tert-butylthiophen-2-yl)-3-[2-[4-[5-(5-tert-butylthiophen-2-yl)thiophen-2-yl]-1-methoxycyclohexa-2,4-dien-1-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-(4-methoxyphenyl)thiophene

C43H40F6O2S4 — CID 90388948

IUPAC5-(5-tert-butylthiophen-2-yl)-3-[2-[4-[5-(5-tert-butylthiophen-2-yl)thiophen-2-yl]-1-methoxycyclohexa-2,4-dien-1-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-(4-methoxyphenyl)thiophene
SMILESCOc1ccc(-c2sc(-c3ccc(C(C)(C)C)s3)cc2C2=C(C3(OC)C=CC(c4ccc(-c5ccc(C(C)(C)C)s5)s4)=CC3)C(F)(F)C(F)(F)C2(F)F)cc1
InChIInChI=1S/C43H40F6O2S4/c1-38(2,3)33-17-15-30(53-33)29-14-13-28(52-29)24-19-21-40(51-8,22-20-24)37-35(41(44,45)43(48,49)42(37,46)47)27-23-32(31-16-18-34(54-31)39(4,5)6)55-36(27)25-9-11-26(50-7)12-10-25/h9-21,23H,22H2,1-8H3
InChIKeyFUCIXIIFEUHCQC-UHFFFAOYSA-N
MW831.05 g/mol
LogP14.64
Rot. Bonds8

About 5-(5-tert-butylthiophen-2-yl)-3-[2-[4-[5-(5-tert-butylthiophen-2-yl)thiophen-2-yl]-1-methoxycyclohexa-2,4-dien-1-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-(4-methoxyphenyl)thiophene

5-(5-tert-butylthiophen-2-yl)-3-[2-[4-[5-(5-tert-butylthiophen-2-yl)thiophen-2-yl]-1-methoxycyclohexa-2,4-dien-1-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-(4-methoxyphenyl)thiophene (PubChem CID 90388948) has the molecular formula C43H40F6O2S4 and a molecular weight of 831.05 g/mol. Its IUPAC name is 5-(5-tert-butylthiophen-2-yl)-3-[2-[4-[5-(5-tert-butylthiophen-2-yl)thiophen-2-yl]-1-methoxycyclohexa-2,4-dien-1-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-(4-methoxyphenyl)thiophene.

Molecular Properties

Compound Name5-(5-tert-butylthiophen-2-yl)-3-[2-[4-[5-(5-tert-butylthiophen-2-yl)thiophen-2-yl]-1-methoxycyclohexa-2,4-dien-1-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-(4-methoxyphenyl)thiophene
PubChem CID90388948
Molecular FormulaC43H40F6O2S4
Molecular Weight831.05 g/mol
Exact Mass830.18
IUPAC Name5-(5-tert-butylthiophen-2-yl)-3-[2-[4-[5-(5-tert-butylthiophen-2-yl)thiophen-2-yl]-1-methoxycyclohexa-2,4-dien-1-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-(4-methoxyphenyl)thiophene
SMILESCOc1ccc(-c2sc(-c3ccc(C(C)(C)C)s3)cc2C2=C(C3(OC)C=CC(c4ccc(-c5ccc(C(C)(C)C)s5)s4)=CC3)C(F)(F)C(F)(F)C2(F)F)cc1
InChIInChI=1S/C43H40F6O2S4/c1-38(2,3)33-17-15-30(53-33)29-14-13-28(52-29)24-19-21-40(51-8,22-20-24)37-35(41(44,45)43(48,49)42(37,46)47)27-23-32(31-16-18-34(54-31)39(4,5)6)55-36(27)25-9-11-26(50-7)12-10-25/h9-21,23H,22H2,1-8H3
InChIKeyFUCIXIIFEUHCQC-UHFFFAOYSA-N
XLogP14.64
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.05
LogP ≤ 514.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 5-(5-tert-butylthiophen-2-yl)-3-[2-[4-[5-(5-tert-butylthiophen-2-yl)thiophen-2-yl]-1-methoxycyclohexa-2,4-dien-1-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-(4-methoxyphenyl)thiophene?
The IUPAC name of 5-(5-tert-butylthiophen-2-yl)-3-[2-[4-[5-(5-tert-butylthiophen-2-yl)thiophen-2-yl]-1-methoxycyclohexa-2,4-dien-1-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-(4-methoxyphenyl)thiophene (CID 90388948) is 5-(5-tert-butylthiophen-2-yl)-3-[2-[4-[5-(5-tert-butylthiophen-2-yl)thiophen-2-yl]-1-methoxycyclohexa-2,4-dien-1-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-(4-methoxyphenyl)thiophene.
What is the SMILES notation for 5-(5-tert-butylthiophen-2-yl)-3-[2-[4-[5-(5-tert-butylthiophen-2-yl)thiophen-2-yl]-1-methoxycyclohexa-2,4-dien-1-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-(4-methoxyphenyl)thiophene?
The canonical SMILES for 5-(5-tert-butylthiophen-2-yl)-3-[2-[4-[5-(5-tert-butylthiophen-2-yl)thiophen-2-yl]-1-methoxycyclohexa-2,4-dien-1-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-(4-methoxyphenyl)thiophene is COc1ccc(-c2sc(-c3ccc(C(C)(C)C)s3)cc2C2=C(C3(OC)C=CC(c4ccc(-c5ccc(C(C)(C)C)s5)s4)=CC3)C(F)(F)C(F)(F)C2(F)F)cc1.
What is the InChIKey of 5-(5-tert-butylthiophen-2-yl)-3-[2-[4-[5-(5-tert-butylthiophen-2-yl)thiophen-2-yl]-1-methoxycyclohexa-2,4-dien-1-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-(4-methoxyphenyl)thiophene?
The InChIKey is FUCIXIIFEUHCQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H40F6O2S4/c1-38(2,3)33-17-15-30(53-33)29-14-13-28(52-29)24-19-21-40(51-8,22-20-24)37-35(41(44,45)43(48,49)42(37,46)47)27-23-32(31-16-18-34(54-31)39(4,5)6)55-36(27)25-9-11-26(50-7)12-10-25/h9-21,23H,22H2,1-8H3.
What are the key properties of 5-(5-tert-butylthiophen-2-yl)-3-[2-[4-[5-(5-tert-butylthiophen-2-yl)thiophen-2-yl]-1-methoxycyclohexa-2,4-dien-1-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-(4-methoxyphenyl)thiophene?
5-(5-tert-butylthiophen-2-yl)-3-[2-[4-[5-(5-tert-butylthiophen-2-yl)thiophen-2-yl]-1-methoxycyclohexa-2,4-dien-1-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-(4-methoxyphenyl)thiophene has a molecular weight of 831.05 g/mol, XLogP of 14.64, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-tert-butylthiophen-2-yl)-3-[2-[4-[5-(5-tert-butylthiophen-2-yl)thiophen-2-yl]-1-methoxycyclohexa-2,4-dien-1-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-(4-methoxyphenyl)thiophene is sourced from PubChem (CID 90388948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).