pentakis(5-[4-(cyclopentylmethyl)phenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene);methane

C133H127F35O5 — CID 159148391

IUPACpentakis(5-[4-(cyclopentylmethyl)phenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene);methane
SMILESC.C.C.C.C.C.C.C.Fc1cc(OC(F)(F)c2c(F)cc(-c3ccc(CC4CCCC4)cc3)cc2F)cc(F)c1F.Fc1cc(OC(F)(F)c2c(F)cc(-c3ccc(CC4CCCC4)cc3)cc2F)cc(F)c1F.Fc1cc(OC(F)(F)c2c(F)cc(-c3ccc(CC4CCCC4)cc3)cc2F)cc(F)c1F.Fc1cc(OC(F)(F)c2c(F)cc(-c3ccc(CC4CCCC4)cc3)cc2F)cc(F)c1F.Fc1cc(OC(F)(F)c2c(F)cc(-c3ccc(CC4CCCC4)cc3)cc2F)cc(F)c1F
InChIInChI=1S/5C25H19F7O.8CH4/c5*26-19-10-17(16-7-5-15(6-8-16)9-14-3-1-2-4-14)11-20(27)23(19)25(31,32)33-18-12-21(28)24(30)22(29)13-18;;;;;;;;/h5*5-8,10-14H,1-4,9H2;8*1H4
InChIKeyKIYWCEPBRMTMFL-UHFFFAOYSA-N
MW2470.40 g/mol
LogP44.64
Rot. Bonds30

About pentakis(5-[4-(cyclopentylmethyl)phenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene);methane

pentakis(5-[4-(cyclopentylmethyl)phenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene);methane (PubChem CID 159148391) has the molecular formula C133H127F35O5 and a molecular weight of 2470.40 g/mol. Its IUPAC name is pentakis(5-[4-(cyclopentylmethyl)phenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene);methane.

Molecular Properties

Compound Namepentakis(5-[4-(cyclopentylmethyl)phenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene);methane
PubChem CID159148391
Molecular FormulaC133H127F35O5
Molecular Weight2470.40 g/mol
Exact Mass2468.91
IUPAC Namepentakis(5-[4-(cyclopentylmethyl)phenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene);methane
SMILESC.C.C.C.C.C.C.C.Fc1cc(OC(F)(F)c2c(F)cc(-c3ccc(CC4CCCC4)cc3)cc2F)cc(F)c1F.Fc1cc(OC(F)(F)c2c(F)cc(-c3ccc(CC4CCCC4)cc3)cc2F)cc(F)c1F.Fc1cc(OC(F)(F)c2c(F)cc(-c3ccc(CC4CCCC4)cc3)cc2F)cc(F)c1F.Fc1cc(OC(F)(F)c2c(F)cc(-c3ccc(CC4CCCC4)cc3)cc2F)cc(F)c1F.Fc1cc(OC(F)(F)c2c(F)cc(-c3ccc(CC4CCCC4)cc3)cc2F)cc(F)c1F
InChIInChI=1S/5C25H19F7O.8CH4/c5*26-19-10-17(16-7-5-15(6-8-16)9-14-3-1-2-4-14)11-20(27)23(19)25(31,32)33-18-12-21(28)24(30)22(29)13-18;;;;;;;;/h5*5-8,10-14H,1-4,9H2;8*1H4
InChIKeyKIYWCEPBRMTMFL-UHFFFAOYSA-N
XLogP44.64
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds30
Heavy Atoms173
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002470.40
LogP ≤ 544.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenoxy]methylcycloheptane
CID 118362241
5-[4-[4-(cyclopropylmethyl)phenyl]-2-fluorophenyl]-2-[(3,5-difluoro-4-methylphenoxy)-difluoromethyl]-1,3-difluorobenzene
CID 159752884
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-(4-propylphenyl)benzene
CID 20654145
1-butyl-4-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]cycloheptane
CID 118360348
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[4-[4-(methoxymethyl)cyclohexyl]phenyl]benzene
CID 134222832
5-[4-[2-(4-but-3-enylphenyl)ethynyl]phenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene
CID 129037388
5-[difluoro-[4-(4-pentylcyclohexyl)cyclohexyl]methoxy]-1,2,3-trifluorobenzene;2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-(4-ethylphenyl)-1,3-difluorobenzene
CID 161089736
1,2,3,4-tetrakis(2-cyclohexylethoxy)-5-(3-cyclohexylpropyl)-6-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]phenyl]benzene
CID 162603153
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-5-(4-ethylphenyl)-1,3-difluorobenzene;1-ethenyl-4-(4-propylcyclohexyl)cyclohexane
CID 159436323
5-[4-(4-cyclopropylphenyl)-2-fluorophenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene;methane
CID 159808134
5-(4-cyclopentyl-2-fluorophenyl)-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene
CID 118283137
2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene;1,2,3-trifluoro-5-[2-fluoro-4-(4-propylphenyl)phenyl]benzene;1,2,3-trifluoro-5-[2-fluoro-4-[4-(4-propylphenyl)phenyl]phenyl]benzene
CID 159111708

Frequently Asked Questions

What is the IUPAC name of pentakis(5-[4-(cyclopentylmethyl)phenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene);methane?
The IUPAC name of pentakis(5-[4-(cyclopentylmethyl)phenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene);methane (CID 159148391) is pentakis(5-[4-(cyclopentylmethyl)phenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene);methane.
What is the SMILES notation for pentakis(5-[4-(cyclopentylmethyl)phenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene);methane?
The canonical SMILES for pentakis(5-[4-(cyclopentylmethyl)phenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene);methane is C.C.C.C.C.C.C.C.Fc1cc(OC(F)(F)c2c(F)cc(-c3ccc(CC4CCCC4)cc3)cc2F)cc(F)c1F.Fc1cc(OC(F)(F)c2c(F)cc(-c3ccc(CC4CCCC4)cc3)cc2F)cc(F)c1F.Fc1cc(OC(F)(F)c2c(F)cc(-c3ccc(CC4CCCC4)cc3)cc2F)cc(F)c1F.Fc1cc(OC(F)(F)c2c(F)cc(-c3ccc(CC4CCCC4)cc3)cc2F)cc(F)c1F.Fc1cc(OC(F)(F)c2c(F)cc(-c3ccc(CC4CCCC4)cc3)cc2F)cc(F)c1F.
What is the InChIKey of pentakis(5-[4-(cyclopentylmethyl)phenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene);methane?
The InChIKey is KIYWCEPBRMTMFL-UHFFFAOYSA-N. The full InChI is InChI=1S/5C25H19F7O.8CH4/c5*26-19-10-17(16-7-5-15(6-8-16)9-14-3-1-2-4-14)11-20(27)23(19)25(31,32)33-18-12-21(28)24(30)22(29)13-18;;;;;;;;/h5*5-8,10-14H,1-4,9H2;8*1H4.
What are the key properties of pentakis(5-[4-(cyclopentylmethyl)phenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene);methane?
pentakis(5-[4-(cyclopentylmethyl)phenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene);methane has a molecular weight of 2470.40 g/mol, XLogP of 44.64, 30 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for pentakis(5-[4-(cyclopentylmethyl)phenyl]-2-[difluoro-(3,4,5-trifluorophenoxy)methyl]-1,3-difluorobenzene);methane is sourced from PubChem (CID 159148391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).