(4-octoxyphenyl)-[4-[2-(2,3,5,6-tetrafluoro-4-hexoxyphenyl)ethynyl]phenyl]diazene

C34H38F4N2O2 — CID 101091223

IUPAC(4-octoxyphenyl)-[4-[2-(2,3,5,6-tetrafluoro-4-hexoxyphenyl)ethynyl]phenyl]diazene
SMILESCCCCCCCCOc1ccc(/N=N/c2ccc(C#Cc3c(F)c(F)c(OCCCCCC)c(F)c3F)cc2)cc1
InChIInChI=1S/C34H38F4N2O2/c1-3-5-7-9-10-12-23-41-28-20-18-27(19-21-28)40-39-26-16-13-25(14-17-26)15-22-29-30(35)32(37)34(33(38)31(29)36)42-24-11-8-6-4-2/h13-14,16-21H,3-12,23-24H2,1-2H3/b40-39+
InChIKeyWMWIKIUWVIMXAN-XQQUEIPISA-N
MW582.68 g/mol
LogP10.76
Rot. Bonds16

About (4-octoxyphenyl)-[4-[2-(2,3,5,6-tetrafluoro-4-hexoxyphenyl)ethynyl]phenyl]diazene

(4-octoxyphenyl)-[4-[2-(2,3,5,6-tetrafluoro-4-hexoxyphenyl)ethynyl]phenyl]diazene (PubChem CID 101091223) has the molecular formula C34H38F4N2O2 and a molecular weight of 582.68 g/mol. Its IUPAC name is (4-octoxyphenyl)-[4-[2-(2,3,5,6-tetrafluoro-4-hexoxyphenyl)ethynyl]phenyl]diazene.

Molecular Properties

Compound Name(4-octoxyphenyl)-[4-[2-(2,3,5,6-tetrafluoro-4-hexoxyphenyl)ethynyl]phenyl]diazene
PubChem CID101091223
Molecular FormulaC34H38F4N2O2
Molecular Weight582.68 g/mol
Exact Mass582.29
IUPAC Name(4-octoxyphenyl)-[4-[2-(2,3,5,6-tetrafluoro-4-hexoxyphenyl)ethynyl]phenyl]diazene
SMILESCCCCCCCCOc1ccc(/N=N/c2ccc(C#Cc3c(F)c(F)c(OCCCCCC)c(F)c3F)cc2)cc1
InChIInChI=1S/C34H38F4N2O2/c1-3-5-7-9-10-12-23-41-28-20-18-27(19-21-28)40-39-26-16-13-25(14-17-26)15-22-29-30(35)32(37)34(33(38)31(29)36)42-24-11-8-6-4-2/h13-14,16-21H,3-12,23-24H2,1-2H3/b40-39+
InChIKeyWMWIKIUWVIMXAN-XQQUEIPISA-N
XLogP10.76
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.68
LogP ≤ 510.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2-[2,6-difluoro-4-[2-(4-pentoxyphenyl)ethynyl]phenyl]ethynyl]-2,3,5,6-tetrafluoro-4-pentoxybenzene
CID 102017762
4-[2-[4-[2-(4-butoxy-2,3,5,6-tetrafluorophenyl)ethynyl]phenyl]ethynyl]phenol
CID 122666384
(4-butoxyphenyl)-[4-[2-(2,3-difluoro-4-heptoxyphenyl)ethynyl]phenyl]diazene
CID 101091271
bis(4-heptoxyphenyl)diazene
CID 13087198
(4-butoxyphenyl)-[4-[8-[4-[(4-butoxyphenyl)diazenyl]phenoxy]octoxy]phenyl]diazene
CID 101490875
1-dodecoxy-4-[2-(4-dodecoxyphenyl)ethynyl]benzene
CID 11827720
[4-[2-(2,3,5,6-tetrafluoro-4-heptoxyphenyl)ethynyl]phenyl] 3-fluorobenzoate
CID 101051795
(4-hexadecoxyphenyl)-(4-methylphenyl)diazene
CID 102454987
phenyl-(4-undecoxyphenyl)diazene
CID 162717560
[4-[2-(2,3,5,6-tetrafluoro-4-hexoxyphenyl)ethynyl]phenyl] 4-pentylcyclohexane-1-carboxylate
CID 100951436
(4-chlorophenyl)-(4-hexadecoxyphenyl)diazene
CID 102454986
(4-butoxyphenyl)-(2,3,4,5,6-pentafluorophenyl)diazene
CID 134880151

Frequently Asked Questions

What is the IUPAC name of (4-octoxyphenyl)-[4-[2-(2,3,5,6-tetrafluoro-4-hexoxyphenyl)ethynyl]phenyl]diazene?
The IUPAC name of (4-octoxyphenyl)-[4-[2-(2,3,5,6-tetrafluoro-4-hexoxyphenyl)ethynyl]phenyl]diazene (CID 101091223) is (4-octoxyphenyl)-[4-[2-(2,3,5,6-tetrafluoro-4-hexoxyphenyl)ethynyl]phenyl]diazene.
What is the SMILES notation for (4-octoxyphenyl)-[4-[2-(2,3,5,6-tetrafluoro-4-hexoxyphenyl)ethynyl]phenyl]diazene?
The canonical SMILES for (4-octoxyphenyl)-[4-[2-(2,3,5,6-tetrafluoro-4-hexoxyphenyl)ethynyl]phenyl]diazene is CCCCCCCCOc1ccc(/N=N/c2ccc(C#Cc3c(F)c(F)c(OCCCCCC)c(F)c3F)cc2)cc1.
What is the InChIKey of (4-octoxyphenyl)-[4-[2-(2,3,5,6-tetrafluoro-4-hexoxyphenyl)ethynyl]phenyl]diazene?
The InChIKey is WMWIKIUWVIMXAN-XQQUEIPISA-N. The full InChI is InChI=1S/C34H38F4N2O2/c1-3-5-7-9-10-12-23-41-28-20-18-27(19-21-28)40-39-26-16-13-25(14-17-26)15-22-29-30(35)32(37)34(33(38)31(29)36)42-24-11-8-6-4-2/h13-14,16-21H,3-12,23-24H2,1-2H3/b40-39+.
What are the key properties of (4-octoxyphenyl)-[4-[2-(2,3,5,6-tetrafluoro-4-hexoxyphenyl)ethynyl]phenyl]diazene?
(4-octoxyphenyl)-[4-[2-(2,3,5,6-tetrafluoro-4-hexoxyphenyl)ethynyl]phenyl]diazene has a molecular weight of 582.68 g/mol, XLogP of 10.76, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-octoxyphenyl)-[4-[2-(2,3,5,6-tetrafluoro-4-hexoxyphenyl)ethynyl]phenyl]diazene is sourced from PubChem (CID 101091223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).