1,2,3-trifluoro-5-[4-[9-[4-(3,4,5-trifluorophenyl)phenoxy]nonoxy]phenyl]benzene

C33H30F6O2 — CID 102036463

IUPAC1,2,3-trifluoro-5-[4-[9-[4-(3,4,5-trifluorophenyl)phenoxy]nonoxy]phenyl]benzene
SMILESFc1cc(-c2ccc(OCCCCCCCCCOc3ccc(-c4cc(F)c(F)c(F)c4)cc3)cc2)cc(F)c1F
InChIInChI=1S/C33H30F6O2/c34-28-18-24(19-29(35)32(28)38)22-8-12-26(13-9-22)40-16-6-4-2-1-3-5-7-17-41-27-14-10-23(11-15-27)25-20-30(36)33(39)31(37)21-25/h8-15,18-21H,1-7,16-17H2
InChIKeyJQPZVNRAJWFFHI-UHFFFAOYSA-N
MW572.59 g/mol
LogP10.04
Rot. Bonds14

About 1,2,3-trifluoro-5-[4-[9-[4-(3,4,5-trifluorophenyl)phenoxy]nonoxy]phenyl]benzene

1,2,3-trifluoro-5-[4-[9-[4-(3,4,5-trifluorophenyl)phenoxy]nonoxy]phenyl]benzene (PubChem CID 102036463) has the molecular formula C33H30F6O2 and a molecular weight of 572.59 g/mol. Its IUPAC name is 1,2,3-trifluoro-5-[4-[9-[4-(3,4,5-trifluorophenyl)phenoxy]nonoxy]phenyl]benzene.

Molecular Properties

Compound Name1,2,3-trifluoro-5-[4-[9-[4-(3,4,5-trifluorophenyl)phenoxy]nonoxy]phenyl]benzene
PubChem CID102036463
Molecular FormulaC33H30F6O2
Molecular Weight572.59 g/mol
Exact Mass572.21
IUPAC Name1,2,3-trifluoro-5-[4-[9-[4-(3,4,5-trifluorophenyl)phenoxy]nonoxy]phenyl]benzene
SMILESFc1cc(-c2ccc(OCCCCCCCCCOc3ccc(-c4cc(F)c(F)c(F)c4)cc3)cc2)cc(F)c1F
InChIInChI=1S/C33H30F6O2/c34-28-18-24(19-29(35)32(28)38)22-8-12-26(13-9-22)40-16-6-4-2-1-3-5-7-17-41-27-14-10-23(11-15-27)25-20-30(36)33(39)31(37)21-25/h8-15,18-21H,1-7,16-17H2
InChIKeyJQPZVNRAJWFFHI-UHFFFAOYSA-N
XLogP10.04
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.59
LogP ≤ 510.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1,2,3-trifluoro-5-[2-fluoro-4-[9-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]nonoxy]phenyl]benzene
CID 59583290
1,2,3-trifluoro-5-[4-[4-(3,4,5-trifluorophenyl)phenyl]phenyl]benzene
CID 154500578
5-[4-[4-[7-[4-(3,4-difluorophenyl)-3-fluorophenyl]heptoxy]phenyl]-2-fluorophenyl]-1,2,3-trifluorobenzene
CID 142526189
2-fluoro-4-[4-[9-[4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenoxy]nonoxy]phenyl]-1-(trifluoromethoxy)benzene
CID 118245658
2-fluoro-1-[2-fluoro-4-(4-octoxyphenyl)phenoxy]-4-(4-octoxyphenyl)benzene
CID 56630470
(3,4,5-trifluorophenyl) 4-(4-undecoxyphenyl)benzoate
CID 159323497
4-[4-(9-bromononoxy)phenyl]-2-fluorobenzonitrile
CID 118260666
11-[4-[4-(11-hydroxyundecoxy)phenyl]phenoxy]undecan-1-ol
CID 15113939
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
2-fluoro-4-(4-nonoxyphenyl)benzoic acid
CID 56621953
4-[4-[6-(2,3,4,5,6-pentafluorophenoxy)hexoxy]phenyl]benzonitrile
CID 86004959

Frequently Asked Questions

What is the IUPAC name of 1,2,3-trifluoro-5-[4-[9-[4-(3,4,5-trifluorophenyl)phenoxy]nonoxy]phenyl]benzene?
The IUPAC name of 1,2,3-trifluoro-5-[4-[9-[4-(3,4,5-trifluorophenyl)phenoxy]nonoxy]phenyl]benzene (CID 102036463) is 1,2,3-trifluoro-5-[4-[9-[4-(3,4,5-trifluorophenyl)phenoxy]nonoxy]phenyl]benzene.
What is the SMILES notation for 1,2,3-trifluoro-5-[4-[9-[4-(3,4,5-trifluorophenyl)phenoxy]nonoxy]phenyl]benzene?
The canonical SMILES for 1,2,3-trifluoro-5-[4-[9-[4-(3,4,5-trifluorophenyl)phenoxy]nonoxy]phenyl]benzene is Fc1cc(-c2ccc(OCCCCCCCCCOc3ccc(-c4cc(F)c(F)c(F)c4)cc3)cc2)cc(F)c1F.
What is the InChIKey of 1,2,3-trifluoro-5-[4-[9-[4-(3,4,5-trifluorophenyl)phenoxy]nonoxy]phenyl]benzene?
The InChIKey is JQPZVNRAJWFFHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F6O2/c34-28-18-24(19-29(35)32(28)38)22-8-12-26(13-9-22)40-16-6-4-2-1-3-5-7-17-41-27-14-10-23(11-15-27)25-20-30(36)33(39)31(37)21-25/h8-15,18-21H,1-7,16-17H2.
What are the key properties of 1,2,3-trifluoro-5-[4-[9-[4-(3,4,5-trifluorophenyl)phenoxy]nonoxy]phenyl]benzene?
1,2,3-trifluoro-5-[4-[9-[4-(3,4,5-trifluorophenyl)phenoxy]nonoxy]phenyl]benzene has a molecular weight of 572.59 g/mol, XLogP of 10.04, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trifluoro-5-[4-[9-[4-(3,4,5-trifluorophenyl)phenoxy]nonoxy]phenyl]benzene is sourced from PubChem (CID 102036463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).