(2,5-dianilino-4-fluoro-3,6-dioxocyclohexa-1,4-dien-1-yl)-triphenylphosphanium

C36H27FN2O2P+ — CID 132604500

IUPAC(2,5-dianilino-4-fluoro-3,6-dioxocyclohexa-1,4-dien-1-yl)-triphenylphosphanium
SMILESO=C1C(F)=C(Nc2ccccc2)C(=O)C([P+](c2ccccc2)(c2ccccc2)c2ccccc2)=C1Nc1ccccc1
InChIInChI=1S/C36H26FN2O2P/c37-31-32(38-26-16-6-1-7-17-26)35(41)36(33(34(31)40)39-27-18-8-2-9-19-27)42(28-20-10-3-11-21-28,29-22-12-4-13-23-29)30-24-14-5-15-25-30/h1-25H,(H-,38,39,40,41)/p+1
InChIKeySJJKTEYHNBOFTL-UHFFFAOYSA-O
MW569.60 g/mol
LogP6.75
Rot. Bonds8

About (2,5-dianilino-4-fluoro-3,6-dioxocyclohexa-1,4-dien-1-yl)-triphenylphosphanium

(2,5-dianilino-4-fluoro-3,6-dioxocyclohexa-1,4-dien-1-yl)-triphenylphosphanium (PubChem CID 132604500) has the molecular formula C36H27FN2O2P+ and a molecular weight of 569.60 g/mol. Its IUPAC name is (2,5-dianilino-4-fluoro-3,6-dioxocyclohexa-1,4-dien-1-yl)-triphenylphosphanium.

Molecular Properties

Compound Name(2,5-dianilino-4-fluoro-3,6-dioxocyclohexa-1,4-dien-1-yl)-triphenylphosphanium
PubChem CID132604500
Molecular FormulaC36H27FN2O2P+
Molecular Weight569.60 g/mol
Exact Mass569.18
IUPAC Name(2,5-dianilino-4-fluoro-3,6-dioxocyclohexa-1,4-dien-1-yl)-triphenylphosphanium
SMILESO=C1C(F)=C(Nc2ccccc2)C(=O)C([P+](c2ccccc2)(c2ccccc2)c2ccccc2)=C1Nc1ccccc1
InChIInChI=1S/C36H26FN2O2P/c37-31-32(38-26-16-6-1-7-17-26)35(41)36(33(34(31)40)39-27-18-8-2-9-19-27)42(28-20-10-3-11-21-28,29-22-12-4-13-23-29)30-24-14-5-15-25-30/h1-25H,(H-,38,39,40,41)/p+1
InChIKeySJJKTEYHNBOFTL-UHFFFAOYSA-O
XLogP6.75
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.60
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2,5-dianilino-3,6-difluorocyclohexa-2,5-diene-1,4-dione
CID 122225607
anthracene-9,10-dione;bis(N-phenylaniline)
CID 174974438
N-phenylaniline;sulfuric acid
CID 11486
2,6-difluoro-N-phenylaniline
CID 13387559
tetraphenylphosphanium;trifluorophosphane
CID 175419552
3,6-difluoro-1-N,2-N,4-N,5-N-tetraphenylbenzene-1,2,4,5-tetramine
CID 101426182
1,1-difluoroethene;N-phenylaniline
CID 175173437
azane;N-phenylaniline
CID 67074378
N-(3-anilino-1,4-dioxonaphthalen-2-yl)acetamide
CID 10662413
dibismuth;N-phenylaniline;trisulfate
CID 174856272
methyl 1-anilino-3-oxoindene-2-carbodithioate
CID 15163648
hydrazine;N-phenylaniline
CID 159755629

Frequently Asked Questions

What is the IUPAC name of (2,5-dianilino-4-fluoro-3,6-dioxocyclohexa-1,4-dien-1-yl)-triphenylphosphanium?
The IUPAC name of (2,5-dianilino-4-fluoro-3,6-dioxocyclohexa-1,4-dien-1-yl)-triphenylphosphanium (CID 132604500) is (2,5-dianilino-4-fluoro-3,6-dioxocyclohexa-1,4-dien-1-yl)-triphenylphosphanium.
What is the SMILES notation for (2,5-dianilino-4-fluoro-3,6-dioxocyclohexa-1,4-dien-1-yl)-triphenylphosphanium?
The canonical SMILES for (2,5-dianilino-4-fluoro-3,6-dioxocyclohexa-1,4-dien-1-yl)-triphenylphosphanium is O=C1C(F)=C(Nc2ccccc2)C(=O)C([P+](c2ccccc2)(c2ccccc2)c2ccccc2)=C1Nc1ccccc1.
What is the InChIKey of (2,5-dianilino-4-fluoro-3,6-dioxocyclohexa-1,4-dien-1-yl)-triphenylphosphanium?
The InChIKey is SJJKTEYHNBOFTL-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H26FN2O2P/c37-31-32(38-26-16-6-1-7-17-26)35(41)36(33(34(31)40)39-27-18-8-2-9-19-27)42(28-20-10-3-11-21-28,29-22-12-4-13-23-29)30-24-14-5-15-25-30/h1-25H,(H-,38,39,40,41)/p+1.
What are the key properties of (2,5-dianilino-4-fluoro-3,6-dioxocyclohexa-1,4-dien-1-yl)-triphenylphosphanium?
(2,5-dianilino-4-fluoro-3,6-dioxocyclohexa-1,4-dien-1-yl)-triphenylphosphanium has a molecular weight of 569.60 g/mol, XLogP of 6.75, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dianilino-4-fluoro-3,6-dioxocyclohexa-1,4-dien-1-yl)-triphenylphosphanium is sourced from PubChem (CID 132604500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).