4,5-dichloro-3-[chloro(triphenyl)-λ5-phosphanyl]oxy-6-hydroxybenzene-1,2-dicarbonitrile

C26H16Cl3N2O2P — CID 134881130

IUPAC4,5-dichloro-3-[chloro(triphenyl)-λ5-phosphanyl]oxy-6-hydroxybenzene-1,2-dicarbonitrile
SMILESN#Cc1c(O)c(Cl)c(Cl)c(OP(Cl)(c2ccccc2)(c2ccccc2)c2ccccc2)c1C#N
InChIInChI=1S/C26H16Cl3N2O2P/c27-23-24(28)26(22(17-31)21(16-30)25(23)32)33-34(29,18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,32H
InChIKeyKRMLIELUXDNIIS-UHFFFAOYSA-N
MW525.76 g/mol
LogP6.42
Rot. Bonds5

About 4,5-dichloro-3-[chloro(triphenyl)-λ5-phosphanyl]oxy-6-hydroxybenzene-1,2-dicarbonitrile

4,5-dichloro-3-[chloro(triphenyl)-λ5-phosphanyl]oxy-6-hydroxybenzene-1,2-dicarbonitrile (PubChem CID 134881130) has the molecular formula C26H16Cl3N2O2P and a molecular weight of 525.76 g/mol. Its IUPAC name is 4,5-dichloro-3-[chloro(triphenyl)-λ5-phosphanyl]oxy-6-hydroxybenzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4,5-dichloro-3-[chloro(triphenyl)-λ5-phosphanyl]oxy-6-hydroxybenzene-1,2-dicarbonitrile
PubChem CID134881130
Molecular FormulaC26H16Cl3N2O2P
Molecular Weight525.76 g/mol
Exact Mass524.00
IUPAC Name4,5-dichloro-3-[chloro(triphenyl)-λ5-phosphanyl]oxy-6-hydroxybenzene-1,2-dicarbonitrile
SMILESN#Cc1c(O)c(Cl)c(Cl)c(OP(Cl)(c2ccccc2)(c2ccccc2)c2ccccc2)c1C#N
InChIInChI=1S/C26H16Cl3N2O2P/c27-23-24(28)26(22(17-31)21(16-30)25(23)32)33-34(29,18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,32H
InChIKeyKRMLIELUXDNIIS-UHFFFAOYSA-N
XLogP6.42
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.76
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-3-[chloro(triphenyl)-λ5-phosphanyl]oxy-6-hydroxybenzene-1,2-dicarbonitrile?
The IUPAC name of 4,5-dichloro-3-[chloro(triphenyl)-λ5-phosphanyl]oxy-6-hydroxybenzene-1,2-dicarbonitrile (CID 134881130) is 4,5-dichloro-3-[chloro(triphenyl)-λ5-phosphanyl]oxy-6-hydroxybenzene-1,2-dicarbonitrile.
What is the SMILES notation for 4,5-dichloro-3-[chloro(triphenyl)-λ5-phosphanyl]oxy-6-hydroxybenzene-1,2-dicarbonitrile?
The canonical SMILES for 4,5-dichloro-3-[chloro(triphenyl)-λ5-phosphanyl]oxy-6-hydroxybenzene-1,2-dicarbonitrile is N#Cc1c(O)c(Cl)c(Cl)c(OP(Cl)(c2ccccc2)(c2ccccc2)c2ccccc2)c1C#N.
What is the InChIKey of 4,5-dichloro-3-[chloro(triphenyl)-λ5-phosphanyl]oxy-6-hydroxybenzene-1,2-dicarbonitrile?
The InChIKey is KRMLIELUXDNIIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16Cl3N2O2P/c27-23-24(28)26(22(17-31)21(16-30)25(23)32)33-34(29,18-10-4-1-5-11-18,19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,32H.
What are the key properties of 4,5-dichloro-3-[chloro(triphenyl)-λ5-phosphanyl]oxy-6-hydroxybenzene-1,2-dicarbonitrile?
4,5-dichloro-3-[chloro(triphenyl)-λ5-phosphanyl]oxy-6-hydroxybenzene-1,2-dicarbonitrile has a molecular weight of 525.76 g/mol, XLogP of 6.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-3-[chloro(triphenyl)-λ5-phosphanyl]oxy-6-hydroxybenzene-1,2-dicarbonitrile is sourced from PubChem (CID 134881130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).