4-phenothiazin-10-yl-1,1-diphenyl-1λ5-phosphacyclohexa-1,3,5-triene-2,6-dicarbonitrile

C31H20N3PS — CID 167100773

IUPAC4-phenothiazin-10-yl-1,1-diphenyl-1λ5-phosphacyclohexa-1,3,5-triene-2,6-dicarbonitrile
SMILESN#CC1=CC(N2c3ccccc3Sc3ccccc32)=CC(C#N)=P1(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H20N3PS/c32-21-26-19-23(34-28-15-7-9-17-30(28)36-31-18-10-8-16-29(31)34)20-27(22-33)35(26,24-11-3-1-4-12-24)25-13-5-2-6-14-25/h1-20H
InChIKeyHGBAGDIIGTXLJT-UHFFFAOYSA-N
MW497.56 g/mol
LogP6.96
Rot. Bonds3

About 4-phenothiazin-10-yl-1,1-diphenyl-1λ5-phosphacyclohexa-1,3,5-triene-2,6-dicarbonitrile

4-phenothiazin-10-yl-1,1-diphenyl-1λ5-phosphacyclohexa-1,3,5-triene-2,6-dicarbonitrile (PubChem CID 167100773) has the molecular formula C31H20N3PS and a molecular weight of 497.56 g/mol. Its IUPAC name is 4-phenothiazin-10-yl-1,1-diphenyl-1λ5-phosphacyclohexa-1,3,5-triene-2,6-dicarbonitrile.

Molecular Properties

Compound Name4-phenothiazin-10-yl-1,1-diphenyl-1λ5-phosphacyclohexa-1,3,5-triene-2,6-dicarbonitrile
PubChem CID167100773
Molecular FormulaC31H20N3PS
Molecular Weight497.56 g/mol
Exact Mass497.11
IUPAC Name4-phenothiazin-10-yl-1,1-diphenyl-1λ5-phosphacyclohexa-1,3,5-triene-2,6-dicarbonitrile
SMILESN#CC1=CC(N2c3ccccc3Sc3ccccc32)=CC(C#N)=P1(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H20N3PS/c32-21-26-19-23(34-28-15-7-9-17-30(28)36-31-18-10-8-16-29(31)34)20-27(22-33)35(26,24-11-3-1-4-12-24)25-13-5-2-6-14-25/h1-20H
InChIKeyHGBAGDIIGTXLJT-UHFFFAOYSA-N
XLogP6.96
TPSA50.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.56
LogP ≤ 56.96
H-Bond Donors ≤ 50
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-phenothiazin-10-yl-1,1-diphenyl-1λ5-phosphacyclohexa-1,3,5-triene-2,6-dicarbonitrile?
The IUPAC name of 4-phenothiazin-10-yl-1,1-diphenyl-1λ5-phosphacyclohexa-1,3,5-triene-2,6-dicarbonitrile (CID 167100773) is 4-phenothiazin-10-yl-1,1-diphenyl-1λ5-phosphacyclohexa-1,3,5-triene-2,6-dicarbonitrile.
What is the SMILES notation for 4-phenothiazin-10-yl-1,1-diphenyl-1λ5-phosphacyclohexa-1,3,5-triene-2,6-dicarbonitrile?
The canonical SMILES for 4-phenothiazin-10-yl-1,1-diphenyl-1λ5-phosphacyclohexa-1,3,5-triene-2,6-dicarbonitrile is N#CC1=CC(N2c3ccccc3Sc3ccccc32)=CC(C#N)=P1(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-phenothiazin-10-yl-1,1-diphenyl-1λ5-phosphacyclohexa-1,3,5-triene-2,6-dicarbonitrile?
The InChIKey is HGBAGDIIGTXLJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20N3PS/c32-21-26-19-23(34-28-15-7-9-17-30(28)36-31-18-10-8-16-29(31)34)20-27(22-33)35(26,24-11-3-1-4-12-24)25-13-5-2-6-14-25/h1-20H.
What are the key properties of 4-phenothiazin-10-yl-1,1-diphenyl-1λ5-phosphacyclohexa-1,3,5-triene-2,6-dicarbonitrile?
4-phenothiazin-10-yl-1,1-diphenyl-1λ5-phosphacyclohexa-1,3,5-triene-2,6-dicarbonitrile has a molecular weight of 497.56 g/mol, XLogP of 6.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenothiazin-10-yl-1,1-diphenyl-1λ5-phosphacyclohexa-1,3,5-triene-2,6-dicarbonitrile is sourced from PubChem (CID 167100773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).