1,2,8-trifluoro-3-methyl-7-(4-pentylphenyl)biphenylene

C24H21F3 — CID 134465070

IUPAC1,2,8-trifluoro-3-methyl-7-(4-pentylphenyl)biphenylene
SMILESCCCCCc1ccc(-c2ccc3c(c2F)-c2c-3cc(C)c(F)c2F)cc1
InChIInChI=1S/C24H21F3/c1-3-4-5-6-15-7-9-16(10-8-15)17-11-12-18-19-13-14(2)22(25)24(27)21(19)20(18)23(17)26/h7-13H,3-6H2,1-2H3
InChIKeyBIQRSKSLKGOYKK-UHFFFAOYSA-N
MW366.43 g/mol
LogP7.46
Rot. Bonds5

About 1,2,8-trifluoro-3-methyl-7-(4-pentylphenyl)biphenylene

1,2,8-trifluoro-3-methyl-7-(4-pentylphenyl)biphenylene (PubChem CID 134465070) has the molecular formula C24H21F3 and a molecular weight of 366.43 g/mol. Its IUPAC name is 1,2,8-trifluoro-3-methyl-7-(4-pentylphenyl)biphenylene.

Molecular Properties

Compound Name1,2,8-trifluoro-3-methyl-7-(4-pentylphenyl)biphenylene
PubChem CID134465070
Molecular FormulaC24H21F3
Molecular Weight366.43 g/mol
Exact Mass366.16
IUPAC Name1,2,8-trifluoro-3-methyl-7-(4-pentylphenyl)biphenylene
SMILESCCCCCc1ccc(-c2ccc3c(c2F)-c2c-3cc(C)c(F)c2F)cc1
InChIInChI=1S/C24H21F3/c1-3-4-5-6-15-7-9-16(10-8-15)17-11-12-18-19-13-14(2)22(25)24(27)21(19)20(18)23(17)26/h7-13H,3-6H2,1-2H3
InChIKeyBIQRSKSLKGOYKK-UHFFFAOYSA-N
XLogP7.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.43
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2,3-difluoro-1-[3-fluoro-4-(4-hexylphenyl)phenyl]-4-methylbenzene
CID 121369897
2,3-difluoro-1-[4-(4-methylphenyl)phenyl]-4-(4-pentylphenyl)benzene
CID 20679712
2,3-difluoro-1-(4-pentylphenyl)-4-(4-propylphenyl)benzene
CID 14495749
2,3-difluoro-1,4-bis(4-pentylphenyl)benzene;2,3-difluoro-1-methyl-4-[4-(4-pentylphenyl)phenyl]benzene;2,3-difluoro-1-pentyl-4-[4-(4-pentylphenyl)phenyl]benzene
CID 91519277
2-fluoro-4-[3-fluoro-4-(4-pentylphenyl)phenyl]-1-(4-propylphenyl)benzene
CID 59547087
4-butyl-2-fluoro-1-[4-[2-(4-pentylphenyl)ethyl]phenyl]benzene
CID 19906913
2-fluoro-1-(4-heptylphenyl)-4-[2-(4-pentylphenyl)ethyl]benzene
CID 19906944
2-fluoro-1-[3-fluoro-4-(4-pentylphenyl)phenyl]-4-methylbenzene
CID 174355858
2,3-difluoro-1-(2-fluoro-4-nonylphenyl)-4-(4-nonylphenyl)benzene
CID 10768709
2,3-difluoro-1-pentyl-4-[4-(4-pentylphenyl)phenyl]benzene
CID 22960039
1-ethyl-2,3-difluoro-4-(4-pentylphenyl)benzene
CID 118911713
2,4-difluoro-1-(4-octylphenyl)benzene
CID 56633566

Frequently Asked Questions

What is the IUPAC name of 1,2,8-trifluoro-3-methyl-7-(4-pentylphenyl)biphenylene?
The IUPAC name of 1,2,8-trifluoro-3-methyl-7-(4-pentylphenyl)biphenylene (CID 134465070) is 1,2,8-trifluoro-3-methyl-7-(4-pentylphenyl)biphenylene.
What is the SMILES notation for 1,2,8-trifluoro-3-methyl-7-(4-pentylphenyl)biphenylene?
The canonical SMILES for 1,2,8-trifluoro-3-methyl-7-(4-pentylphenyl)biphenylene is CCCCCc1ccc(-c2ccc3c(c2F)-c2c-3cc(C)c(F)c2F)cc1.
What is the InChIKey of 1,2,8-trifluoro-3-methyl-7-(4-pentylphenyl)biphenylene?
The InChIKey is BIQRSKSLKGOYKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3/c1-3-4-5-6-15-7-9-16(10-8-15)17-11-12-18-19-13-14(2)22(25)24(27)21(19)20(18)23(17)26/h7-13H,3-6H2,1-2H3.
What are the key properties of 1,2,8-trifluoro-3-methyl-7-(4-pentylphenyl)biphenylene?
1,2,8-trifluoro-3-methyl-7-(4-pentylphenyl)biphenylene has a molecular weight of 366.43 g/mol, XLogP of 7.46, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,8-trifluoro-3-methyl-7-(4-pentylphenyl)biphenylene is sourced from PubChem (CID 134465070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).