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

C55H19F18NO4 — CID 58185886

IUPAC2,6-bis[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]phenyl]phenoxy]benzonitrile
SMILESN#Cc1c(Oc2ccc(-c3ccc(Oc4c(F)c(F)c(-c5c(F)c(F)c(F)c(F)c5F)c(F)c4F)cc3)cc2)cccc1Oc1ccc(-c2ccc(Oc3c(F)c(F)c(-c4c(F)c(F)c(F)c(F)c4F)c(F)c3F)cc2)cc1
InChIInChI=1S/C55H19F18NO4/c56-36-32(37(57)45(65)48(68)44(36)64)34-40(60)50(70)54(51(71)41(34)61)77-27-16-8-23(9-17-27)21-4-12-25(13-5-21)75-30-2-1-3-31(29(30)20-74)76-26-14-6-22(7-15-26)24-10-18-28(19-11-24)78-55-52(72)42(62)35(43(63)53(55)73)33-38(58)46(66)49(69)47(67)39(33)59/h1-19H
InChIKeyLZROLAJLRPEWDM-UHFFFAOYSA-N
MW1099.72 g/mol
LogP17.90
Rot. Bonds12

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

2,6-bis[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]phenyl]phenoxy]benzonitrile (PubChem CID 58185886) has the molecular formula C55H19F18NO4 and a molecular weight of 1099.72 g/mol. Its IUPAC name is 2,6-bis[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]phenyl]phenoxy]benzonitrile.

Molecular Properties

Compound Name2,6-bis[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]phenyl]phenoxy]benzonitrile
PubChem CID58185886
Molecular FormulaC55H19F18NO4
Molecular Weight1099.72 g/mol
Exact Mass1099.10
IUPAC Name2,6-bis[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]phenyl]phenoxy]benzonitrile
SMILESN#Cc1c(Oc2ccc(-c3ccc(Oc4c(F)c(F)c(-c5c(F)c(F)c(F)c(F)c5F)c(F)c4F)cc3)cc2)cccc1Oc1ccc(-c2ccc(Oc3c(F)c(F)c(-c4c(F)c(F)c(F)c(F)c4F)c(F)c3F)cc2)cc1
InChIInChI=1S/C55H19F18NO4/c56-36-32(37(57)45(65)48(68)44(36)64)34-40(60)50(70)54(51(71)41(34)61)77-27-16-8-23(9-17-27)21-4-12-25(13-5-21)75-30-2-1-3-31(29(30)20-74)76-26-14-6-22(7-15-26)24-10-18-28(19-11-24)78-55-52(72)42(62)35(43(63)53(55)73)33-38(58)46(66)49(69)47(67)39(33)59/h1-19H
InChIKeyLZROLAJLRPEWDM-UHFFFAOYSA-N
XLogP17.90
TPSA60.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001099.72
LogP ≤ 517.90
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'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]phenyl]phenoxy]benzonitrile?
The IUPAC name of 2,6-bis[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]phenyl]phenoxy]benzonitrile (CID 58185886) is 2,6-bis[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]phenyl]phenoxy]benzonitrile.
What is the SMILES notation for 2,6-bis[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]phenyl]phenoxy]benzonitrile?
The canonical SMILES for 2,6-bis[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]phenyl]phenoxy]benzonitrile is N#Cc1c(Oc2ccc(-c3ccc(Oc4c(F)c(F)c(-c5c(F)c(F)c(F)c(F)c5F)c(F)c4F)cc3)cc2)cccc1Oc1ccc(-c2ccc(Oc3c(F)c(F)c(-c4c(F)c(F)c(F)c(F)c4F)c(F)c3F)cc2)cc1.
What is the InChIKey of 2,6-bis[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]phenyl]phenoxy]benzonitrile?
The InChIKey is LZROLAJLRPEWDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H19F18NO4/c56-36-32(37(57)45(65)48(68)44(36)64)34-40(60)50(70)54(51(71)41(34)61)77-27-16-8-23(9-17-27)21-4-12-25(13-5-21)75-30-2-1-3-31(29(30)20-74)76-26-14-6-22(7-15-26)24-10-18-28(19-11-24)78-55-52(72)42(62)35(43(63)53(55)73)33-38(58)46(66)49(69)47(67)39(33)59/h1-19H.
What are the key properties of 2,6-bis[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]phenyl]phenoxy]benzonitrile?
2,6-bis[4-[4-[2,3,5,6-tetrafluoro-4-(2,3,4,5,6-pentafluorophenyl)phenoxy]phenyl]phenoxy]benzonitrile has a molecular weight of 1099.72 g/mol, XLogP of 17.90, 12 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-(2,3,4,5,6-pentafluorophenyl)phenoxy]phenyl]phenoxy]benzonitrile is sourced from PubChem (CID 58185886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).