1,2,4,5-tetrafluoro-3-methyl-6-[(1Z)-1-[(3Z)-2-[1-(4-methylphenyl)ethylidene]-3-[1-(2,3,5,6-tetrafluoro-4-methylphenyl)ethylidene]cyclopropylidene]ethyl]benzene

C30H22F8 — CID 174346029

IUPAC1,2,4,5-tetrafluoro-3-methyl-6-[(1Z)-1-[(3Z)-2-[1-(4-methylphenyl)ethylidene]-3-[1-(2,3,5,6-tetrafluoro-4-methylphenyl)ethylidene]cyclopropylidene]ethyl]benzene
SMILESC/C(=C1C(=C(\C)c2c(F)c(F)c(C)c(F)c2F)C/1=C(\C)c1c(F)c(F)c(C)c(F)c1F)c1ccc(C)cc1
InChIInChI=1S/C30H22F8/c1-11-7-9-17(10-8-11)12(2)18-19(13(3)21-27(35)23(31)15(5)24(32)28(21)36)20(18)14(4)22-29(37)25(33)16(6)26(34)30(22)38/h7-10H,1-6H3/b18-12-,19-13+,20-14-
InChIKeyGCMUPXITJAGDJG-RGWVVGSDSA-N
MW534.49 g/mol
LogP9.46
Rot. Bonds3

About 1,2,4,5-tetrafluoro-3-methyl-6-[(1Z)-1-[(3Z)-2-[1-(4-methylphenyl)ethylidene]-3-[1-(2,3,5,6-tetrafluoro-4-methylphenyl)ethylidene]cyclopropylidene]ethyl]benzene

1,2,4,5-tetrafluoro-3-methyl-6-[(1Z)-1-[(3Z)-2-[1-(4-methylphenyl)ethylidene]-3-[1-(2,3,5,6-tetrafluoro-4-methylphenyl)ethylidene]cyclopropylidene]ethyl]benzene (PubChem CID 174346029) has the molecular formula C30H22F8 and a molecular weight of 534.49 g/mol. Its IUPAC name is 1,2,4,5-tetrafluoro-3-methyl-6-[(1Z)-1-[(3Z)-2-[1-(4-methylphenyl)ethylidene]-3-[1-(2,3,5,6-tetrafluoro-4-methylphenyl)ethylidene]cyclopropylidene]ethyl]benzene.

Molecular Properties

Compound Name1,2,4,5-tetrafluoro-3-methyl-6-[(1Z)-1-[(3Z)-2-[1-(4-methylphenyl)ethylidene]-3-[1-(2,3,5,6-tetrafluoro-4-methylphenyl)ethylidene]cyclopropylidene]ethyl]benzene
PubChem CID174346029
Molecular FormulaC30H22F8
Molecular Weight534.49 g/mol
Exact Mass534.16
IUPAC Name1,2,4,5-tetrafluoro-3-methyl-6-[(1Z)-1-[(3Z)-2-[1-(4-methylphenyl)ethylidene]-3-[1-(2,3,5,6-tetrafluoro-4-methylphenyl)ethylidene]cyclopropylidene]ethyl]benzene
SMILESC/C(=C1C(=C(\C)c2c(F)c(F)c(C)c(F)c2F)C/1=C(\C)c1c(F)c(F)c(C)c(F)c1F)c1ccc(C)cc1
InChIInChI=1S/C30H22F8/c1-11-7-9-17(10-8-11)12(2)18-19(13(3)21-27(35)23(31)15(5)24(32)28(21)36)20(18)14(4)22-29(37)25(33)16(6)26(34)30(22)38/h7-10H,1-6H3/b18-12-,19-13+,20-14-
InChIKeyGCMUPXITJAGDJG-RGWVVGSDSA-N
XLogP9.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.49
LogP ≤ 59.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2,4,5-tetrafluoro-3-methyl-6-[(1Z)-1-[(3Z)-2-[1-(4-methylphenyl)ethylidene]-3-[1-(2,3,5,6-tetrafluoro-4-methylphenyl)ethylidene]cyclopropylidene]ethyl]benzene?
The IUPAC name of 1,2,4,5-tetrafluoro-3-methyl-6-[(1Z)-1-[(3Z)-2-[1-(4-methylphenyl)ethylidene]-3-[1-(2,3,5,6-tetrafluoro-4-methylphenyl)ethylidene]cyclopropylidene]ethyl]benzene (CID 174346029) is 1,2,4,5-tetrafluoro-3-methyl-6-[(1Z)-1-[(3Z)-2-[1-(4-methylphenyl)ethylidene]-3-[1-(2,3,5,6-tetrafluoro-4-methylphenyl)ethylidene]cyclopropylidene]ethyl]benzene.
What is the SMILES notation for 1,2,4,5-tetrafluoro-3-methyl-6-[(1Z)-1-[(3Z)-2-[1-(4-methylphenyl)ethylidene]-3-[1-(2,3,5,6-tetrafluoro-4-methylphenyl)ethylidene]cyclopropylidene]ethyl]benzene?
The canonical SMILES for 1,2,4,5-tetrafluoro-3-methyl-6-[(1Z)-1-[(3Z)-2-[1-(4-methylphenyl)ethylidene]-3-[1-(2,3,5,6-tetrafluoro-4-methylphenyl)ethylidene]cyclopropylidene]ethyl]benzene is C/C(=C1C(=C(\C)c2c(F)c(F)c(C)c(F)c2F)C/1=C(\C)c1c(F)c(F)c(C)c(F)c1F)c1ccc(C)cc1.
What is the InChIKey of 1,2,4,5-tetrafluoro-3-methyl-6-[(1Z)-1-[(3Z)-2-[1-(4-methylphenyl)ethylidene]-3-[1-(2,3,5,6-tetrafluoro-4-methylphenyl)ethylidene]cyclopropylidene]ethyl]benzene?
The InChIKey is GCMUPXITJAGDJG-RGWVVGSDSA-N. The full InChI is InChI=1S/C30H22F8/c1-11-7-9-17(10-8-11)12(2)18-19(13(3)21-27(35)23(31)15(5)24(32)28(21)36)20(18)14(4)22-29(37)25(33)16(6)26(34)30(22)38/h7-10H,1-6H3/b18-12-,19-13+,20-14-.
What are the key properties of 1,2,4,5-tetrafluoro-3-methyl-6-[(1Z)-1-[(3Z)-2-[1-(4-methylphenyl)ethylidene]-3-[1-(2,3,5,6-tetrafluoro-4-methylphenyl)ethylidene]cyclopropylidene]ethyl]benzene?
1,2,4,5-tetrafluoro-3-methyl-6-[(1Z)-1-[(3Z)-2-[1-(4-methylphenyl)ethylidene]-3-[1-(2,3,5,6-tetrafluoro-4-methylphenyl)ethylidene]cyclopropylidene]ethyl]benzene has a molecular weight of 534.49 g/mol, XLogP of 9.46, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4,5-tetrafluoro-3-methyl-6-[(1Z)-1-[(3Z)-2-[1-(4-methylphenyl)ethylidene]-3-[1-(2,3,5,6-tetrafluoro-4-methylphenyl)ethylidene]cyclopropylidene]ethyl]benzene is sourced from PubChem (CID 174346029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).