2,6-bis[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzonitrile

C61H19F30NO4 — CID 58185874

IUPAC2,6-bis[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzonitrile
SMILESN#Cc1c(Oc2ccc(C(c3ccc(Oc4c(F)c(F)c(-c5c(F)c(F)c(F)c(F)c5F)c(F)c4F)cc3)(C(F)(F)F)C(F)(F)F)cc2)cccc1Oc1ccc(C(c2ccc(Oc3c(F)c(F)c(-c4c(F)c(F)c(F)c(F)c4F)c(F)c3F)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C61H19F30NO4/c62-36-32(37(63)45(71)48(74)44(36)70)34-40(66)50(76)54(51(77)41(34)67)95-27-16-8-23(9-17-27)56(58(80,81)82,59(83,84)85)21-4-12-25(13-5-21)93-30-2-1-3-31(29(30)20-92)94-26-14-6-22(7-15-26)57(60(86,87)88,61(89,90)91)24-10-18-28(19-11-24)96-55-52(78)42(68)35(43(69)53(55)79)33-38(64)46(72)49(75)47(73)39(33)65/h1-19H
InChIKeyWYRPBPQCGJGLFI-UHFFFAOYSA-N
MW1399.77 g/mol
LogP21.39
Rot. Bonds14

About 2,6-bis[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzonitrile

2,6-bis[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzonitrile (PubChem CID 58185874) has the molecular formula C61H19F30NO4 and a molecular weight of 1399.77 g/mol. Its IUPAC name is 2,6-bis[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzonitrile.

Molecular Properties

Compound Name2,6-bis[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzonitrile
PubChem CID58185874
Molecular FormulaC61H19F30NO4
Molecular Weight1399.77 g/mol
Exact Mass1399.08
IUPAC Name2,6-bis[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzonitrile
SMILESN#Cc1c(Oc2ccc(C(c3ccc(Oc4c(F)c(F)c(-c5c(F)c(F)c(F)c(F)c5F)c(F)c4F)cc3)(C(F)(F)F)C(F)(F)F)cc2)cccc1Oc1ccc(C(c2ccc(Oc3c(F)c(F)c(-c4c(F)c(F)c(F)c(F)c4F)c(F)c3F)cc2)(C(F)(F)F)C(F)(F)F)cc1
InChIInChI=1S/C61H19F30NO4/c62-36-32(37(63)45(71)48(74)44(36)70)34-40(66)50(76)54(51(77)41(34)67)95-27-16-8-23(9-17-27)56(58(80,81)82,59(83,84)85)21-4-12-25(13-5-21)93-30-2-1-3-31(29(30)20-92)94-26-14-6-22(7-15-26)57(60(86,87)88,61(89,90)91)24-10-18-28(19-11-24)96-55-52(78)42(68)35(43(69)53(55)79)33-38(64)46(72)49(75)47(73)39(33)65/h1-19H
InChIKeyWYRPBPQCGJGLFI-UHFFFAOYSA-N
XLogP21.39
TPSA60.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001399.77
LogP ≤ 521.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 2,6-bis[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzonitrile with MolForge

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Related Compounds

2,5-Difluoro-4,6-diphenoxybenzene-1,3-dicarbonitrile
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CID 102482739
2,4-Bis(4-fluorophenyl)-7-methoxy-4-methylchromene
CID 134962570
1,3,5,7-Tetrakis(2,4-diethoxyphenyl)adamantane
CID 132488529
3,5-Difluoro-2,4,6-triphenoxybenzonitrile
CID 297563
7-[2-Ethyl-5-phenylmethoxy-4-[3-(trifluoromethyl)phenyl]phenoxy]-2,2-dimethylheptanenitrile
CID 10529679
3-[2-[3-[2-Ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]phenyl]propanenitrile
CID 10553716
7-[2-Ethyl-4-(3-fluorophenyl)-5-phenylmethoxyphenoxy]-2,2-dimethylheptanenitrile
CID 10600012
2-Methyl-2-cyano-7-(2-ethyl-4-(4-fluorophenyl)-5-benzyloxyphenoxy)heptane
CID 11798175
4-[3-Phenoxy-4-(trifluoromethyl)phenoxy]benzene-1,2-dicarbonitrile
CID 15667724
3-[3-Phenoxy-4-(trifluoromethyl)phenoxy]benzene-1,2-dicarbonitrile
CID 15667728
1,3-Bis[3-[3-(3-fluorophenoxy)phenoxy]phenoxy]-2-methylbenzene
CID 17849716

Frequently Asked Questions

What is the IUPAC name of 2,6-bis[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzonitrile?
The IUPAC name of 2,6-bis[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzonitrile (CID 58185874) is 2,6-bis[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzonitrile.
What is the SMILES notation for 2,6-bis[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzonitrile?
The canonical SMILES for 2,6-bis[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzonitrile is N#Cc1c(Oc2ccc(C(c3ccc(Oc4c(F)c(F)c(-c5c(F)c(F)c(F)c(F)c5F)c(F)c4F)cc3)(C(F)(F)F)C(F)(F)F)cc2)cccc1Oc1ccc(C(c2ccc(Oc3c(F)c(F)c(-c4c(F)c(F)c(F)c(F)c4F)c(F)c3F)cc2)(C(F)(F)F)C(F)(F)F)cc1.
What is the InChIKey of 2,6-bis[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzonitrile?
The InChIKey is WYRPBPQCGJGLFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H19F30NO4/c62-36-32(37(63)45(71)48(74)44(36)70)34-40(66)50(76)54(51(77)41(34)67)95-27-16-8-23(9-17-27)56(58(80,81)82,59(83,84)85)21-4-12-25(13-5-21)93-30-2-1-3-31(29(30)20-92)94-26-14-6-22(7-15-26)57(60(86,87)88,61(89,90)91)24-10-18-28(19-11-24)96-55-52(78)42(68)35(43(69)53(55)79)33-38(64)46(72)49(75)47(73)39(33)65/h1-19H.
What are the key properties of 2,6-bis[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzonitrile?
2,6-bis[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzonitrile has a molecular weight of 1399.77 g/mol, XLogP of 21.39, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[4-[1,1,1,3,3,3-hexafluoro-2-[4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]phenyl]propan-2-yl]phenoxy]benzonitrile is sourced from PubChem (CID 58185874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).