2-methyl-5-phenyl-3-[2,3,4,5-tetrafluoro-6-(2-methyl-5-phenylthiophen-3-yl)phenyl]thiophene

C28H18F4S2 — CID 148886598

IUPAC2-methyl-5-phenyl-3-[2,3,4,5-tetrafluoro-6-(2-methyl-5-phenylthiophen-3-yl)phenyl]thiophene
SMILESCc1sc(-c2ccccc2)cc1-c1c(F)c(F)c(F)c(F)c1-c1cc(-c2ccccc2)sc1C
InChIInChI=1S/C28H18F4S2/c1-15-19(13-21(33-15)17-9-5-3-6-10-17)23-24(26(30)28(32)27(31)25(23)29)20-14-22(34-16(20)2)18-11-7-4-8-12-18/h3-14H,1-2H3
InChIKeyPECFXCFTBCIUQS-UHFFFAOYSA-N
MW494.58 g/mol
LogP9.65
Rot. Bonds4

About 2-methyl-5-phenyl-3-[2,3,4,5-tetrafluoro-6-(2-methyl-5-phenylthiophen-3-yl)phenyl]thiophene

2-methyl-5-phenyl-3-[2,3,4,5-tetrafluoro-6-(2-methyl-5-phenylthiophen-3-yl)phenyl]thiophene (PubChem CID 148886598) has the molecular formula C28H18F4S2 and a molecular weight of 494.58 g/mol. Its IUPAC name is 2-methyl-5-phenyl-3-[2,3,4,5-tetrafluoro-6-(2-methyl-5-phenylthiophen-3-yl)phenyl]thiophene.

Molecular Properties

Compound Name2-methyl-5-phenyl-3-[2,3,4,5-tetrafluoro-6-(2-methyl-5-phenylthiophen-3-yl)phenyl]thiophene
PubChem CID148886598
Molecular FormulaC28H18F4S2
Molecular Weight494.58 g/mol
Exact Mass494.08
IUPAC Name2-methyl-5-phenyl-3-[2,3,4,5-tetrafluoro-6-(2-methyl-5-phenylthiophen-3-yl)phenyl]thiophene
SMILESCc1sc(-c2ccccc2)cc1-c1c(F)c(F)c(F)c(F)c1-c1cc(-c2ccccc2)sc1C
InChIInChI=1S/C28H18F4S2/c1-15-19(13-21(33-15)17-9-5-3-6-10-17)23-24(26(30)28(32)27(31)25(23)29)20-14-22(34-16(20)2)18-11-7-4-8-12-18/h3-14H,1-2H3
InChIKeyPECFXCFTBCIUQS-UHFFFAOYSA-N
XLogP9.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.58
LogP ≤ 59.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-phenyl-3-[2,3,4,5-tetrafluoro-6-(2-methyl-5-phenylthiophen-3-yl)phenyl]thiophene?
The IUPAC name of 2-methyl-5-phenyl-3-[2,3,4,5-tetrafluoro-6-(2-methyl-5-phenylthiophen-3-yl)phenyl]thiophene (CID 148886598) is 2-methyl-5-phenyl-3-[2,3,4,5-tetrafluoro-6-(2-methyl-5-phenylthiophen-3-yl)phenyl]thiophene.
What is the SMILES notation for 2-methyl-5-phenyl-3-[2,3,4,5-tetrafluoro-6-(2-methyl-5-phenylthiophen-3-yl)phenyl]thiophene?
The canonical SMILES for 2-methyl-5-phenyl-3-[2,3,4,5-tetrafluoro-6-(2-methyl-5-phenylthiophen-3-yl)phenyl]thiophene is Cc1sc(-c2ccccc2)cc1-c1c(F)c(F)c(F)c(F)c1-c1cc(-c2ccccc2)sc1C.
What is the InChIKey of 2-methyl-5-phenyl-3-[2,3,4,5-tetrafluoro-6-(2-methyl-5-phenylthiophen-3-yl)phenyl]thiophene?
The InChIKey is PECFXCFTBCIUQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18F4S2/c1-15-19(13-21(33-15)17-9-5-3-6-10-17)23-24(26(30)28(32)27(31)25(23)29)20-14-22(34-16(20)2)18-11-7-4-8-12-18/h3-14H,1-2H3.
What are the key properties of 2-methyl-5-phenyl-3-[2,3,4,5-tetrafluoro-6-(2-methyl-5-phenylthiophen-3-yl)phenyl]thiophene?
2-methyl-5-phenyl-3-[2,3,4,5-tetrafluoro-6-(2-methyl-5-phenylthiophen-3-yl)phenyl]thiophene has a molecular weight of 494.58 g/mol, XLogP of 9.65, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-phenyl-3-[2,3,4,5-tetrafluoro-6-(2-methyl-5-phenylthiophen-3-yl)phenyl]thiophene is sourced from PubChem (CID 148886598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).