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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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).