2-methyl-1-[9-[4-[3-methyl-4-(trifluoromethoxy)phenyl]phenyl]nonyl]-4-[4-(trifluoromethoxy)phenyl]benzene

C37H38F6O2 — CID 155259554

IUPAC2-methyl-1-[9-[4-[3-methyl-4-(trifluoromethoxy)phenyl]phenyl]nonyl]-4-[4-(trifluoromethoxy)phenyl]benzene
SMILESCc1cc(-c2ccc(OC(F)(F)F)cc2)ccc1CCCCCCCCCc1ccc(-c2ccc(OC(F)(F)F)c(C)c2)cc1
InChIInChI=1S/C37H38F6O2/c1-26-24-32(31-18-21-34(22-19-31)44-36(38,39)40)17-16-29(26)11-9-7-5-3-4-6-8-10-28-12-14-30(15-13-28)33-20-23-35(27(2)25-33)45-37(41,42)43/h12-25H,3-11H2,1-2H3
InChIKeyBIVYRASFIYHOJT-UHFFFAOYSA-N
MW628.70 g/mol
LogP11.95
Rot. Bonds14

About 2-methyl-1-[9-[4-[3-methyl-4-(trifluoromethoxy)phenyl]phenyl]nonyl]-4-[4-(trifluoromethoxy)phenyl]benzene

2-methyl-1-[9-[4-[3-methyl-4-(trifluoromethoxy)phenyl]phenyl]nonyl]-4-[4-(trifluoromethoxy)phenyl]benzene (PubChem CID 155259554) has the molecular formula C37H38F6O2 and a molecular weight of 628.70 g/mol. Its IUPAC name is 2-methyl-1-[9-[4-[3-methyl-4-(trifluoromethoxy)phenyl]phenyl]nonyl]-4-[4-(trifluoromethoxy)phenyl]benzene.

Molecular Properties

Compound Name2-methyl-1-[9-[4-[3-methyl-4-(trifluoromethoxy)phenyl]phenyl]nonyl]-4-[4-(trifluoromethoxy)phenyl]benzene
PubChem CID155259554
Molecular FormulaC37H38F6O2
Molecular Weight628.70 g/mol
Exact Mass628.28
IUPAC Name2-methyl-1-[9-[4-[3-methyl-4-(trifluoromethoxy)phenyl]phenyl]nonyl]-4-[4-(trifluoromethoxy)phenyl]benzene
SMILESCc1cc(-c2ccc(OC(F)(F)F)cc2)ccc1CCCCCCCCCc1ccc(-c2ccc(OC(F)(F)F)c(C)c2)cc1
InChIInChI=1S/C37H38F6O2/c1-26-24-32(31-18-21-34(22-19-31)44-36(38,39)40)17-16-29(26)11-9-7-5-3-4-6-8-10-28-12-14-30(15-13-28)33-20-23-35(27(2)25-33)45-37(41,42)43/h12-25H,3-11H2,1-2H3
InChIKeyBIVYRASFIYHOJT-UHFFFAOYSA-N
XLogP11.95
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.70
LogP ≤ 511.95
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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Related Compounds

2-methyl-1-[4-(trifluoromethoxy)phenyl]-4-[9-[4-[4-(trifluoromethoxy)phenyl]phenyl]nonyl]benzene
CID 155259559
5-[7-[3,5-dimethyl-4-[4-(trifluoromethoxy)phenyl]phenyl]heptyl]-1,3-dimethyl-2-[4-(trifluoromethoxy)phenyl]benzene
CID 144502444
1-pentyl-4-[4-[2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]benzene
CID 18984117
2-methyl-1-pentyl-4-[4-(4-pentylphenyl)phenyl]benzene
CID 173354909
2-fluoro-4-[4-(4-hexylphenyl)phenyl]-1-(trifluoromethoxy)benzene
CID 19436396
2-fluoro-4-[9-[3-fluoro-4-[3-methyl-4-(4-methylphenyl)phenyl]phenyl]nonyl]-1-[3-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]benzene
CID 118260684
5-[4-(trifluoromethoxy)phenyl]pentan-1-ol
CID 174874438
2-(4-phenylbutoxy)-5-[4-(trifluoromethoxy)phenyl]aniline
CID 58007705
5-[4-[4-(trifluoromethoxy)phenyl]phenyl]pentanoic acid
CID 68891418
1-ethyl-4-[4-(trifluoromethoxy)phenyl]benzene
CID 19436313
2,3-difluoro-1-(4-hexylphenyl)-4-[4-(trifluoromethoxy)phenyl]benzene
CID 70388526
2-methyl-4-[4-(trifluoromethoxy)phenyl]aniline
CID 54912467

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[9-[4-[3-methyl-4-(trifluoromethoxy)phenyl]phenyl]nonyl]-4-[4-(trifluoromethoxy)phenyl]benzene?
The IUPAC name of 2-methyl-1-[9-[4-[3-methyl-4-(trifluoromethoxy)phenyl]phenyl]nonyl]-4-[4-(trifluoromethoxy)phenyl]benzene (CID 155259554) is 2-methyl-1-[9-[4-[3-methyl-4-(trifluoromethoxy)phenyl]phenyl]nonyl]-4-[4-(trifluoromethoxy)phenyl]benzene.
What is the SMILES notation for 2-methyl-1-[9-[4-[3-methyl-4-(trifluoromethoxy)phenyl]phenyl]nonyl]-4-[4-(trifluoromethoxy)phenyl]benzene?
The canonical SMILES for 2-methyl-1-[9-[4-[3-methyl-4-(trifluoromethoxy)phenyl]phenyl]nonyl]-4-[4-(trifluoromethoxy)phenyl]benzene is Cc1cc(-c2ccc(OC(F)(F)F)cc2)ccc1CCCCCCCCCc1ccc(-c2ccc(OC(F)(F)F)c(C)c2)cc1.
What is the InChIKey of 2-methyl-1-[9-[4-[3-methyl-4-(trifluoromethoxy)phenyl]phenyl]nonyl]-4-[4-(trifluoromethoxy)phenyl]benzene?
The InChIKey is BIVYRASFIYHOJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38F6O2/c1-26-24-32(31-18-21-34(22-19-31)44-36(38,39)40)17-16-29(26)11-9-7-5-3-4-6-8-10-28-12-14-30(15-13-28)33-20-23-35(27(2)25-33)45-37(41,42)43/h12-25H,3-11H2,1-2H3.
What are the key properties of 2-methyl-1-[9-[4-[3-methyl-4-(trifluoromethoxy)phenyl]phenyl]nonyl]-4-[4-(trifluoromethoxy)phenyl]benzene?
2-methyl-1-[9-[4-[3-methyl-4-(trifluoromethoxy)phenyl]phenyl]nonyl]-4-[4-(trifluoromethoxy)phenyl]benzene has a molecular weight of 628.70 g/mol, XLogP of 11.95, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[9-[4-[3-methyl-4-(trifluoromethoxy)phenyl]phenyl]nonyl]-4-[4-(trifluoromethoxy)phenyl]benzene is sourced from PubChem (CID 155259554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).