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

C49H47F5O — CID 118260684

IUPAC2-fluoro-4-[9-[3-fluoro-4-[3-methyl-4-(4-methylphenyl)phenyl]phenyl]nonyl]-1-[3-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]benzene
SMILESCc1ccc(-c2ccc(-c3ccc(CCCCCCCCCc4ccc(-c5ccc(-c6ccc(OC(F)(F)F)cc6)c(C)c5)c(F)c4)cc3F)cc2C)cc1
InChIInChI=1S/C49H47F5O/c1-33-13-17-38(18-14-33)43-27-21-40(29-34(43)2)45-25-15-36(31-47(45)50)11-9-7-5-4-6-8-10-12-37-16-26-46(48(51)32-37)41-22-28-44(35(3)30-41)39-19-23-42(24-20-39)55-49(52,53)54/h13-32H,4-12H2,1-3H3
InChIKeyIYXPGUUTPSRKBR-UHFFFAOYSA-N
MW746.90 g/mol
LogP14.97
Rot. Bonds15

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

2-fluoro-4-[9-[3-fluoro-4-[3-methyl-4-(4-methylphenyl)phenyl]phenyl]nonyl]-1-[3-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]benzene (PubChem CID 118260684) has the molecular formula C49H47F5O and a molecular weight of 746.90 g/mol. Its IUPAC name is 2-fluoro-4-[9-[3-fluoro-4-[3-methyl-4-(4-methylphenyl)phenyl]phenyl]nonyl]-1-[3-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]benzene.

Molecular Properties

Compound Name2-fluoro-4-[9-[3-fluoro-4-[3-methyl-4-(4-methylphenyl)phenyl]phenyl]nonyl]-1-[3-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]benzene
PubChem CID118260684
Molecular FormulaC49H47F5O
Molecular Weight746.90 g/mol
Exact Mass746.35
IUPAC Name2-fluoro-4-[9-[3-fluoro-4-[3-methyl-4-(4-methylphenyl)phenyl]phenyl]nonyl]-1-[3-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]benzene
SMILESCc1ccc(-c2ccc(-c3ccc(CCCCCCCCCc4ccc(-c5ccc(-c6ccc(OC(F)(F)F)cc6)c(C)c5)c(F)c4)cc3F)cc2C)cc1
InChIInChI=1S/C49H47F5O/c1-33-13-17-38(18-14-33)43-27-21-40(29-34(43)2)45-25-15-36(31-47(45)50)11-9-7-5-4-6-8-10-12-37-16-26-46(48(51)32-37)41-22-28-44(35(3)30-41)39-19-23-42(24-20-39)55-49(52,53)54/h13-32H,4-12H2,1-3H3
InChIKeyIYXPGUUTPSRKBR-UHFFFAOYSA-N
XLogP14.97
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.90
LogP ≤ 514.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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
2-methyl-1-[4-(trifluoromethoxy)phenyl]-4-[9-[4-[4-(trifluoromethoxy)phenyl]phenyl]nonyl]benzene
CID 155259559
4-[4-[1,1-difluoro-8-[3-fluoro-4-(4-methylphenyl)phenyl]octoxy]phenyl]benzonitrile
CID 134602728
2,3-difluoro-1-(4-hexylphenyl)-4-[4-(trifluoromethoxy)phenyl]benzene
CID 70388526
5-[7-[3,5-dimethyl-4-[4-(trifluoromethoxy)phenyl]phenyl]heptyl]-1,3-dimethyl-2-[4-(trifluoromethoxy)phenyl]benzene
CID 144502444
1-[difluoro-[4-(trifluoromethoxy)phenoxy]methyl]-2-fluoro-4-[2-fluoro-4-[2-fluoro-4-(4-pentylphenyl)phenyl]phenyl]benzene
CID 59328776
N-methyl-1-[3-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]methanamine
CID 66478855
1,2-difluoro-4-[2-fluoro-4-[5-[3-fluoro-4-(3-fluoro-4-methylphenyl)phenyl]pentyl]phenyl]benzene
CID 167608269
1-[9-[4-[3-fluoro-4-(4-methoxyphenyl)phenyl]-2-methylphenoxy]nonoxy]-4-[3-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]-2-methylbenzene
CID 118260686
4-[8-[4-(4-butylphenyl)phenoxy]-8,8-difluorooctyl]-1-(3,4-difluorophenyl)-2-fluorobenzene
CID 134602727
2-[3-fluoro-4-[4-(trifluoromethoxy)phenyl]phenyl]acetic acid
CID 134620292
2-[difluoro-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]methyl]-1,3-difluoro-5-[2-fluoro-4-(2-fluoro-4-pentylphenyl)phenyl]benzene
CID 59328486

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[9-[3-fluoro-4-[3-methyl-4-(4-methylphenyl)phenyl]phenyl]nonyl]-1-[3-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]benzene?
The IUPAC name of 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) is 2-fluoro-4-[9-[3-fluoro-4-[3-methyl-4-(4-methylphenyl)phenyl]phenyl]nonyl]-1-[3-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]benzene.
What is the SMILES notation for 2-fluoro-4-[9-[3-fluoro-4-[3-methyl-4-(4-methylphenyl)phenyl]phenyl]nonyl]-1-[3-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]benzene?
The canonical SMILES for 2-fluoro-4-[9-[3-fluoro-4-[3-methyl-4-(4-methylphenyl)phenyl]phenyl]nonyl]-1-[3-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]benzene is Cc1ccc(-c2ccc(-c3ccc(CCCCCCCCCc4ccc(-c5ccc(-c6ccc(OC(F)(F)F)cc6)c(C)c5)c(F)c4)cc3F)cc2C)cc1.
What is the InChIKey of 2-fluoro-4-[9-[3-fluoro-4-[3-methyl-4-(4-methylphenyl)phenyl]phenyl]nonyl]-1-[3-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]benzene?
The InChIKey is IYXPGUUTPSRKBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H47F5O/c1-33-13-17-38(18-14-33)43-27-21-40(29-34(43)2)45-25-15-36(31-47(45)50)11-9-7-5-4-6-8-10-12-37-16-26-46(48(51)32-37)41-22-28-44(35(3)30-41)39-19-23-42(24-20-39)55-49(52,53)54/h13-32H,4-12H2,1-3H3.
What are the key properties of 2-fluoro-4-[9-[3-fluoro-4-[3-methyl-4-(4-methylphenyl)phenyl]phenyl]nonyl]-1-[3-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]benzene?
2-fluoro-4-[9-[3-fluoro-4-[3-methyl-4-(4-methylphenyl)phenyl]phenyl]nonyl]-1-[3-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]benzene has a molecular weight of 746.90 g/mol, XLogP of 14.97, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[9-[3-fluoro-4-[3-methyl-4-(4-methylphenyl)phenyl]phenyl]nonyl]-1-[3-methyl-4-[4-(trifluoromethoxy)phenyl]phenyl]benzene is sourced from PubChem (CID 118260684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).