2-hexyl-5-[2,3,5,6-tetrafluoro-4-(5-hexylthiophen-2-yl)phenyl]thiophene

C26H30F4S2 — CID 102511967

IUPAC2-hexyl-5-[2,3,5,6-tetrafluoro-4-(5-hexylthiophen-2-yl)phenyl]thiophene
SMILESCCCCCCc1ccc(-c2c(F)c(F)c(-c3ccc(CCCCCC)s3)c(F)c2F)s1
InChIInChI=1S/C26H30F4S2/c1-3-5-7-9-11-17-13-15-19(31-17)21-23(27)25(29)22(26(30)24(21)28)20-16-14-18(32-20)12-10-8-6-4-2/h13-16H,3-12H2,1-2H3
InChIKeyVJCAYSICFSZFAS-UHFFFAOYSA-N
MW482.65 g/mol
LogP9.95
Rot. Bonds12

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

2-hexyl-5-[2,3,5,6-tetrafluoro-4-(5-hexylthiophen-2-yl)phenyl]thiophene (PubChem CID 102511967) has the molecular formula C26H30F4S2 and a molecular weight of 482.65 g/mol. Its IUPAC name is 2-hexyl-5-[2,3,5,6-tetrafluoro-4-(5-hexylthiophen-2-yl)phenyl]thiophene.

Molecular Properties

Compound Name2-hexyl-5-[2,3,5,6-tetrafluoro-4-(5-hexylthiophen-2-yl)phenyl]thiophene
PubChem CID102511967
Molecular FormulaC26H30F4S2
Molecular Weight482.65 g/mol
Exact Mass482.17
IUPAC Name2-hexyl-5-[2,3,5,6-tetrafluoro-4-(5-hexylthiophen-2-yl)phenyl]thiophene
SMILESCCCCCCc1ccc(-c2c(F)c(F)c(-c3ccc(CCCCCC)s3)c(F)c2F)s1
InChIInChI=1S/C26H30F4S2/c1-3-5-7-9-11-17-13-15-19(31-17)21-23(27)25(29)22(26(30)24(21)28)20-16-14-18(32-20)12-10-8-6-4-2/h13-16H,3-12H2,1-2H3
InChIKeyVJCAYSICFSZFAS-UHFFFAOYSA-N
XLogP9.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.65
LogP ≤ 59.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hexyl-5-[2,3,5,6-tetrafluoro-4-(5-hexylthiophen-2-yl)phenyl]thiophene?
The IUPAC name of 2-hexyl-5-[2,3,5,6-tetrafluoro-4-(5-hexylthiophen-2-yl)phenyl]thiophene (CID 102511967) is 2-hexyl-5-[2,3,5,6-tetrafluoro-4-(5-hexylthiophen-2-yl)phenyl]thiophene.
What is the SMILES notation for 2-hexyl-5-[2,3,5,6-tetrafluoro-4-(5-hexylthiophen-2-yl)phenyl]thiophene?
The canonical SMILES for 2-hexyl-5-[2,3,5,6-tetrafluoro-4-(5-hexylthiophen-2-yl)phenyl]thiophene is CCCCCCc1ccc(-c2c(F)c(F)c(-c3ccc(CCCCCC)s3)c(F)c2F)s1.
What is the InChIKey of 2-hexyl-5-[2,3,5,6-tetrafluoro-4-(5-hexylthiophen-2-yl)phenyl]thiophene?
The InChIKey is VJCAYSICFSZFAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F4S2/c1-3-5-7-9-11-17-13-15-19(31-17)21-23(27)25(29)22(26(30)24(21)28)20-16-14-18(32-20)12-10-8-6-4-2/h13-16H,3-12H2,1-2H3.
What are the key properties of 2-hexyl-5-[2,3,5,6-tetrafluoro-4-(5-hexylthiophen-2-yl)phenyl]thiophene?
2-hexyl-5-[2,3,5,6-tetrafluoro-4-(5-hexylthiophen-2-yl)phenyl]thiophene has a molecular weight of 482.65 g/mol, XLogP of 9.95, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-5-[2,3,5,6-tetrafluoro-4-(5-hexylthiophen-2-yl)phenyl]thiophene is sourced from PubChem (CID 102511967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).