2,6-bis[4-[4-(2,3,5,6-tetrafluoro-4-methylphenoxy)phenyl]phenoxy]benzonitrile

C45H25F8NO4 — CID 58185848

IUPAC2,6-bis[4-[4-(2,3,5,6-tetrafluoro-4-methylphenoxy)phenyl]phenoxy]benzonitrile
SMILESCc1c(F)c(F)c(Oc2ccc(-c3ccc(Oc4cccc(Oc5ccc(-c6ccc(Oc7c(F)c(F)c(C)c(F)c7F)cc6)cc5)c4C#N)cc3)cc2)c(F)c1F
InChIInChI=1S/C45H25F8NO4/c1-23-36(46)40(50)44(41(51)37(23)47)57-31-18-10-27(11-19-31)25-6-14-29(15-7-25)55-34-4-3-5-35(33(34)22-54)56-30-16-8-26(9-17-30)28-12-20-32(21-13-28)58-45-42(52)38(48)24(2)39(49)43(45)53/h3-21H,1-2H3
InChIKeyPHVYGZPMCLGBAA-UHFFFAOYSA-N
MW795.68 g/mol
LogP13.79
Rot. Bonds10

About 2,6-bis[4-[4-(2,3,5,6-tetrafluoro-4-methylphenoxy)phenyl]phenoxy]benzonitrile

2,6-bis[4-[4-(2,3,5,6-tetrafluoro-4-methylphenoxy)phenyl]phenoxy]benzonitrile (PubChem CID 58185848) has the molecular formula C45H25F8NO4 and a molecular weight of 795.68 g/mol. Its IUPAC name is 2,6-bis[4-[4-(2,3,5,6-tetrafluoro-4-methylphenoxy)phenyl]phenoxy]benzonitrile.

Molecular Properties

Compound Name2,6-bis[4-[4-(2,3,5,6-tetrafluoro-4-methylphenoxy)phenyl]phenoxy]benzonitrile
PubChem CID58185848
Molecular FormulaC45H25F8NO4
Molecular Weight795.68 g/mol
Exact Mass795.17
IUPAC Name2,6-bis[4-[4-(2,3,5,6-tetrafluoro-4-methylphenoxy)phenyl]phenoxy]benzonitrile
SMILESCc1c(F)c(F)c(Oc2ccc(-c3ccc(Oc4cccc(Oc5ccc(-c6ccc(Oc7c(F)c(F)c(C)c(F)c7F)cc6)cc5)c4C#N)cc3)cc2)c(F)c1F
InChIInChI=1S/C45H25F8NO4/c1-23-36(46)40(50)44(41(51)37(23)47)57-31-18-10-27(11-19-31)25-6-14-29(15-7-25)55-34-4-3-5-35(33(34)22-54)56-30-16-8-26(9-17-30)28-12-20-32(21-13-28)58-45-42(52)38(48)24(2)39(49)43(45)53/h3-21H,1-2H3
InChIKeyPHVYGZPMCLGBAA-UHFFFAOYSA-N
XLogP13.79
TPSA60.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.68
LogP ≤ 513.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-2-(2-methoxyphenyl)prop-2-enenitrile
CID 127040154
(Z)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-2-(4-methoxyphenyl)prop-2-enenitrile
CID 127040155
(Z)-2-(3,5-dimethoxyphenyl)-3-(4-phenylmethoxyphenyl)prop-2-enenitrile
CID 134137612
3,5-Difluoro-4-(2,4,6-trimethoxyphenyl)benzonitrile
CID 170781628
4-[3-(3,4-Dicyanophenoxy)-2-methylphenoxy]benzene-1,2-dicarbonitrile
CID 1077191
4-(2,4-Dimethoxyphenyl)-2,3,5,6-tetrafluorobenzonitrile
CID 51050859
2,5-Difluoro-4,6-diphenoxybenzene-1,3-dicarbonitrile
CID 71335990
5,11,17,23-Tetrakis(2,3,4,5,6-pentafluorophenyl)-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene
CID 102428745
4,4'-[Hexafluoroisopropylidenebis(1,4-phenylene)-dioxy]-dibenzonitrile
CID 102482739
2,4-Bis(4-fluorophenyl)-7-methoxy-4-methylchromene
CID 134962570
2,4-Dibenzyloxybenzonitrile
CID 10313604
2,4-Dibenzyloxyphenylacetonitrile
CID 13873006

Frequently Asked Questions

What is the IUPAC name of 2,6-bis[4-[4-(2,3,5,6-tetrafluoro-4-methylphenoxy)phenyl]phenoxy]benzonitrile?
The IUPAC name of 2,6-bis[4-[4-(2,3,5,6-tetrafluoro-4-methylphenoxy)phenyl]phenoxy]benzonitrile (CID 58185848) is 2,6-bis[4-[4-(2,3,5,6-tetrafluoro-4-methylphenoxy)phenyl]phenoxy]benzonitrile.
What is the SMILES notation for 2,6-bis[4-[4-(2,3,5,6-tetrafluoro-4-methylphenoxy)phenyl]phenoxy]benzonitrile?
The canonical SMILES for 2,6-bis[4-[4-(2,3,5,6-tetrafluoro-4-methylphenoxy)phenyl]phenoxy]benzonitrile is Cc1c(F)c(F)c(Oc2ccc(-c3ccc(Oc4cccc(Oc5ccc(-c6ccc(Oc7c(F)c(F)c(C)c(F)c7F)cc6)cc5)c4C#N)cc3)cc2)c(F)c1F.
What is the InChIKey of 2,6-bis[4-[4-(2,3,5,6-tetrafluoro-4-methylphenoxy)phenyl]phenoxy]benzonitrile?
The InChIKey is PHVYGZPMCLGBAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H25F8NO4/c1-23-36(46)40(50)44(41(51)37(23)47)57-31-18-10-27(11-19-31)25-6-14-29(15-7-25)55-34-4-3-5-35(33(34)22-54)56-30-16-8-26(9-17-30)28-12-20-32(21-13-28)58-45-42(52)38(48)24(2)39(49)43(45)53/h3-21H,1-2H3.
What are the key properties of 2,6-bis[4-[4-(2,3,5,6-tetrafluoro-4-methylphenoxy)phenyl]phenoxy]benzonitrile?
2,6-bis[4-[4-(2,3,5,6-tetrafluoro-4-methylphenoxy)phenyl]phenoxy]benzonitrile has a molecular weight of 795.68 g/mol, XLogP of 13.79, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[4-[4-(2,3,5,6-tetrafluoro-4-methylphenoxy)phenyl]phenoxy]benzonitrile is sourced from PubChem (CID 58185848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).