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

C36H36F6O2 — CID 155259559

IUPAC2-methyl-1-[4-(trifluoromethoxy)phenyl]-4-[9-[4-[4-(trifluoromethoxy)phenyl]phenyl]nonyl]benzene
SMILESCc1cc(CCCCCCCCCc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)ccc1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C36H36F6O2/c1-26-25-28(13-24-34(26)31-18-22-33(23-19-31)44-36(40,41)42)10-8-6-4-2-3-5-7-9-27-11-14-29(15-12-27)30-16-20-32(21-17-30)43-35(37,38)39/h11-25H,2-10H2,1H3
InChIKeyBDCXVZPLGCHWMZ-UHFFFAOYSA-N
MW614.67 g/mol
LogP11.64
Rot. Bonds14

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

2-methyl-1-[4-(trifluoromethoxy)phenyl]-4-[9-[4-[4-(trifluoromethoxy)phenyl]phenyl]nonyl]benzene (PubChem CID 155259559) has the molecular formula C36H36F6O2 and a molecular weight of 614.67 g/mol. Its IUPAC name is 2-methyl-1-[4-(trifluoromethoxy)phenyl]-4-[9-[4-[4-(trifluoromethoxy)phenyl]phenyl]nonyl]benzene.

Molecular Properties

Compound Name2-methyl-1-[4-(trifluoromethoxy)phenyl]-4-[9-[4-[4-(trifluoromethoxy)phenyl]phenyl]nonyl]benzene
PubChem CID155259559
Molecular FormulaC36H36F6O2
Molecular Weight614.67 g/mol
Exact Mass614.26
IUPAC Name2-methyl-1-[4-(trifluoromethoxy)phenyl]-4-[9-[4-[4-(trifluoromethoxy)phenyl]phenyl]nonyl]benzene
SMILESCc1cc(CCCCCCCCCc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)ccc1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C36H36F6O2/c1-26-25-28(13-24-34(26)31-18-22-33(23-19-31)44-36(40,41)42)10-8-6-4-2-3-5-7-9-27-11-14-29(15-12-27)30-16-20-32(21-17-30)43-35(37,38)39/h11-25H,2-10H2,1H3
InChIKeyBDCXVZPLGCHWMZ-UHFFFAOYSA-N
XLogP11.64
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.67
LogP ≤ 511.64
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-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-[7-[3,5-dimethyl-4-[4-(trifluoromethoxy)phenyl]phenyl]heptyl]-1,3-dimethyl-2-[4-(trifluoromethoxy)phenyl]benzene
CID 144502444
1-(4-fluorophenyl)-4-[9-[4-(4-fluorophenyl)phenyl]nonyl]-2-methylbenzene
CID 155259476
N-methyl-1-[3-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]methanamine
CID 66478855
2,3-difluoro-1-(4-hexylphenyl)-4-[4-(trifluoromethoxy)phenyl]benzene
CID 70388526
1-pentyl-4-[4-[2-[4-(trifluoromethoxy)phenyl]ethyl]phenyl]benzene
CID 18984117
2-methyl-1-[9-[4-[3-methyl-4-(trifluoromethoxy)phenyl]phenyl]nonyl]-4-[4-(trifluoromethoxy)phenyl]benzene
CID 155259554
5-[4-(trifluoromethoxy)phenyl]pentan-1-ol
CID 174874438
3-methyl-4-[4-(trifluoromethoxy)phenyl]aniline
CID 54912465
2-fluoro-4-[[3-fluoro-4-[3-methyl-4-(4-methylphenyl)phenyl]phenyl]methyl]-1-[3-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]benzene
CID 118260647
4-(4-methoxyphenyl)-2-methyl-1-(4-pentylphenyl)benzene
CID 126599983
5-[4-[4-(trifluoromethoxy)phenyl]phenyl]pentanoic acid
CID 68891418

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-(trifluoromethoxy)phenyl]-4-[9-[4-[4-(trifluoromethoxy)phenyl]phenyl]nonyl]benzene?
The IUPAC name of 2-methyl-1-[4-(trifluoromethoxy)phenyl]-4-[9-[4-[4-(trifluoromethoxy)phenyl]phenyl]nonyl]benzene (CID 155259559) is 2-methyl-1-[4-(trifluoromethoxy)phenyl]-4-[9-[4-[4-(trifluoromethoxy)phenyl]phenyl]nonyl]benzene.
What is the SMILES notation for 2-methyl-1-[4-(trifluoromethoxy)phenyl]-4-[9-[4-[4-(trifluoromethoxy)phenyl]phenyl]nonyl]benzene?
The canonical SMILES for 2-methyl-1-[4-(trifluoromethoxy)phenyl]-4-[9-[4-[4-(trifluoromethoxy)phenyl]phenyl]nonyl]benzene is Cc1cc(CCCCCCCCCc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)ccc1-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-methyl-1-[4-(trifluoromethoxy)phenyl]-4-[9-[4-[4-(trifluoromethoxy)phenyl]phenyl]nonyl]benzene?
The InChIKey is BDCXVZPLGCHWMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36F6O2/c1-26-25-28(13-24-34(26)31-18-22-33(23-19-31)44-36(40,41)42)10-8-6-4-2-3-5-7-9-27-11-14-29(15-12-27)30-16-20-32(21-17-30)43-35(37,38)39/h11-25H,2-10H2,1H3.
What are the key properties of 2-methyl-1-[4-(trifluoromethoxy)phenyl]-4-[9-[4-[4-(trifluoromethoxy)phenyl]phenyl]nonyl]benzene?
2-methyl-1-[4-(trifluoromethoxy)phenyl]-4-[9-[4-[4-(trifluoromethoxy)phenyl]phenyl]nonyl]benzene has a molecular weight of 614.67 g/mol, XLogP of 11.64, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-(trifluoromethoxy)phenyl]-4-[9-[4-[4-(trifluoromethoxy)phenyl]phenyl]nonyl]benzene is sourced from PubChem (CID 155259559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).