[4-[1-(4-cyanatophenyl)-6-phenylcyclohexa-2,4-dien-1-yl]phenyl] cyanate

C26H18N2O2 — CID 141318191

IUPAC[4-[1-(4-cyanatophenyl)-6-phenylcyclohexa-2,4-dien-1-yl]phenyl] cyanate
SMILESN#COc1ccc(C2(c3ccc(OC#N)cc3)C=CC=CC2c2ccccc2)cc1
InChIInChI=1S/C26H18N2O2/c27-18-29-23-13-9-21(10-14-23)26(22-11-15-24(16-12-22)30-19-28)17-5-4-8-25(26)20-6-2-1-3-7-20/h1-17,25H
InChIKeyJSJLSDUTTBDEEI-UHFFFAOYSA-N
MW390.44 g/mol
LogP5.60
Rot. Bonds5

About [4-[1-(4-cyanatophenyl)-6-phenylcyclohexa-2,4-dien-1-yl]phenyl] cyanate

[4-[1-(4-cyanatophenyl)-6-phenylcyclohexa-2,4-dien-1-yl]phenyl] cyanate (PubChem CID 141318191) has the molecular formula C26H18N2O2 and a molecular weight of 390.44 g/mol. Its IUPAC name is [4-[1-(4-cyanatophenyl)-6-phenylcyclohexa-2,4-dien-1-yl]phenyl] cyanate.

Molecular Properties

Compound Name[4-[1-(4-cyanatophenyl)-6-phenylcyclohexa-2,4-dien-1-yl]phenyl] cyanate
PubChem CID141318191
Molecular FormulaC26H18N2O2
Molecular Weight390.44 g/mol
Exact Mass390.14
IUPAC Name[4-[1-(4-cyanatophenyl)-6-phenylcyclohexa-2,4-dien-1-yl]phenyl] cyanate
SMILESN#COc1ccc(C2(c3ccc(OC#N)cc3)C=CC=CC2c2ccccc2)cc1
InChIInChI=1S/C26H18N2O2/c27-18-29-23-13-9-21(10-14-23)26(22-11-15-24(16-12-22)30-19-28)17-5-4-8-25(26)20-6-2-1-3-7-20/h1-17,25H
InChIKeyJSJLSDUTTBDEEI-UHFFFAOYSA-N
XLogP5.60
TPSA66.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.44
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

[4-[3-(4-cyanatophenyl)-2-phenyl-1,2-dihydroindol-3-yl]phenyl] cyanate
CID 157095796
5-bromo-5,6-diphenylcyclohexa-1,3-diene
CID 159538084
5-chloro-5-methyl-6-phenylcyclohexa-1,3-diene
CID 70549664
[4-[1-(4-cyanatophenyl)-3-oxo-2-phenylisoindol-1-yl]phenyl] cyanate
CID 141498623
1-ethyl-6-(4-phenoxyphenyl)cyclohexa-2,4-dien-1-amine
CID 67767573
methane;phenyl cyanate;propane
CID 158347144
1,3-di(propan-2-yl)benzene;phenyl cyanate
CID 159209579
1,3-dibutyl-2-[6-(2,6-dibutylphenyl)-1-phenylcyclohexa-2,4-dien-1-yl]benzene
CID 22145077
2-(6-amino-1-phenylcyclohexa-2,4-dien-1-yl)acetonitrile
CID 151237480
(2-methylphenyl) cyanate;phenyl cyanate
CID 142108602
(4-cyclododecylphenyl) cyanate
CID 142705601
ethane;ethynoxybenzene;phenyl cyanate;propane
CID 90970568

Frequently Asked Questions

What is the IUPAC name of [4-[1-(4-cyanatophenyl)-6-phenylcyclohexa-2,4-dien-1-yl]phenyl] cyanate?
The IUPAC name of [4-[1-(4-cyanatophenyl)-6-phenylcyclohexa-2,4-dien-1-yl]phenyl] cyanate (CID 141318191) is [4-[1-(4-cyanatophenyl)-6-phenylcyclohexa-2,4-dien-1-yl]phenyl] cyanate.
What is the SMILES notation for [4-[1-(4-cyanatophenyl)-6-phenylcyclohexa-2,4-dien-1-yl]phenyl] cyanate?
The canonical SMILES for [4-[1-(4-cyanatophenyl)-6-phenylcyclohexa-2,4-dien-1-yl]phenyl] cyanate is N#COc1ccc(C2(c3ccc(OC#N)cc3)C=CC=CC2c2ccccc2)cc1.
What is the InChIKey of [4-[1-(4-cyanatophenyl)-6-phenylcyclohexa-2,4-dien-1-yl]phenyl] cyanate?
The InChIKey is JSJLSDUTTBDEEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18N2O2/c27-18-29-23-13-9-21(10-14-23)26(22-11-15-24(16-12-22)30-19-28)17-5-4-8-25(26)20-6-2-1-3-7-20/h1-17,25H.
What are the key properties of [4-[1-(4-cyanatophenyl)-6-phenylcyclohexa-2,4-dien-1-yl]phenyl] cyanate?
[4-[1-(4-cyanatophenyl)-6-phenylcyclohexa-2,4-dien-1-yl]phenyl] cyanate has a molecular weight of 390.44 g/mol, XLogP of 5.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(4-cyanatophenyl)-6-phenylcyclohexa-2,4-dien-1-yl]phenyl] cyanate is sourced from PubChem (CID 141318191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).