2-(3,4-difluorophenyl)-5-[9-[5-(4-fluoro-3-methylphenyl)thiophen-2-yl]nonyl]thiophene

C30H31F3S2 — CID 123940951

IUPAC2-(3,4-difluorophenyl)-5-[9-[5-(4-fluoro-3-methylphenyl)thiophen-2-yl]nonyl]thiophene
SMILESCc1cc(-c2ccc(CCCCCCCCCc3ccc(-c4ccc(F)c(F)c4)s3)s2)ccc1F
InChIInChI=1S/C30H31F3S2/c1-21-19-22(11-15-26(21)31)29-17-13-24(34-29)9-7-5-3-2-4-6-8-10-25-14-18-30(35-25)23-12-16-27(32)28(33)20-23/h11-20H,2-10H2,1H3
InChIKeyOYDFTWBQKHWUSD-UHFFFAOYSA-N
MW512.71 g/mol
LogP10.39
Rot. Bonds12

About 2-(3,4-difluorophenyl)-5-[9-[5-(4-fluoro-3-methylphenyl)thiophen-2-yl]nonyl]thiophene

2-(3,4-difluorophenyl)-5-[9-[5-(4-fluoro-3-methylphenyl)thiophen-2-yl]nonyl]thiophene (PubChem CID 123940951) has the molecular formula C30H31F3S2 and a molecular weight of 512.71 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)-5-[9-[5-(4-fluoro-3-methylphenyl)thiophen-2-yl]nonyl]thiophene.

Molecular Properties

Compound Name2-(3,4-difluorophenyl)-5-[9-[5-(4-fluoro-3-methylphenyl)thiophen-2-yl]nonyl]thiophene
PubChem CID123940951
Molecular FormulaC30H31F3S2
Molecular Weight512.71 g/mol
Exact Mass512.18
IUPAC Name2-(3,4-difluorophenyl)-5-[9-[5-(4-fluoro-3-methylphenyl)thiophen-2-yl]nonyl]thiophene
SMILESCc1cc(-c2ccc(CCCCCCCCCc3ccc(-c4ccc(F)c(F)c4)s3)s2)ccc1F
InChIInChI=1S/C30H31F3S2/c1-21-19-22(11-15-26(21)31)29-17-13-24(34-29)9-7-5-3-2-4-6-8-10-25-14-18-30(35-25)23-12-16-27(32)28(33)20-23/h11-20H,2-10H2,1H3
InChIKeyOYDFTWBQKHWUSD-UHFFFAOYSA-N
XLogP10.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.71
LogP ≤ 510.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenyl)-5-[9-[5-(4-fluoro-3-methylphenyl)thiophen-2-yl]nonyl]thiophene?
The IUPAC name of 2-(3,4-difluorophenyl)-5-[9-[5-(4-fluoro-3-methylphenyl)thiophen-2-yl]nonyl]thiophene (CID 123940951) is 2-(3,4-difluorophenyl)-5-[9-[5-(4-fluoro-3-methylphenyl)thiophen-2-yl]nonyl]thiophene.
What is the SMILES notation for 2-(3,4-difluorophenyl)-5-[9-[5-(4-fluoro-3-methylphenyl)thiophen-2-yl]nonyl]thiophene?
The canonical SMILES for 2-(3,4-difluorophenyl)-5-[9-[5-(4-fluoro-3-methylphenyl)thiophen-2-yl]nonyl]thiophene is Cc1cc(-c2ccc(CCCCCCCCCc3ccc(-c4ccc(F)c(F)c4)s3)s2)ccc1F.
What is the InChIKey of 2-(3,4-difluorophenyl)-5-[9-[5-(4-fluoro-3-methylphenyl)thiophen-2-yl]nonyl]thiophene?
The InChIKey is OYDFTWBQKHWUSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3S2/c1-21-19-22(11-15-26(21)31)29-17-13-24(34-29)9-7-5-3-2-4-6-8-10-25-14-18-30(35-25)23-12-16-27(32)28(33)20-23/h11-20H,2-10H2,1H3.
What are the key properties of 2-(3,4-difluorophenyl)-5-[9-[5-(4-fluoro-3-methylphenyl)thiophen-2-yl]nonyl]thiophene?
2-(3,4-difluorophenyl)-5-[9-[5-(4-fluoro-3-methylphenyl)thiophen-2-yl]nonyl]thiophene has a molecular weight of 512.71 g/mol, XLogP of 10.39, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenyl)-5-[9-[5-(4-fluoro-3-methylphenyl)thiophen-2-yl]nonyl]thiophene is sourced from PubChem (CID 123940951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).