1-phenarsazinin-1-yl-2-phenazin-1-yl-10H-phenothiazine

C36H21AsN4S — CID 141008188

IUPAC1-phenarsazinin-1-yl-2-phenazin-1-yl-10H-phenothiazine
SMILESc1ccc2c(c1)N=c1cccc(-c3c(-c4cccc5nc6ccccc6nc45)ccc4c3Nc3ccccc3S4)c1=[As]2
InChIInChI=1S/C36H21AsN4S/c1-2-12-25-24(11-1)37-34-23(10-8-16-29(34)38-25)33-21(19-20-32-36(33)41-28-15-5-6-18-31(28)42-32)22-9-7-17-30-35(22)40-27-14-4-3-13-26(27)39-30/h1-20,41H
InChIKeyVUWMVXQPOSEIFP-UHFFFAOYSA-N
MW616.58 g/mol
LogP7.87
Rot. Bonds2

About 1-phenarsazinin-1-yl-2-phenazin-1-yl-10H-phenothiazine

1-phenarsazinin-1-yl-2-phenazin-1-yl-10H-phenothiazine (PubChem CID 141008188) has the molecular formula C36H21AsN4S and a molecular weight of 616.58 g/mol. Its IUPAC name is 1-phenarsazinin-1-yl-2-phenazin-1-yl-10H-phenothiazine.

Molecular Properties

Compound Name1-phenarsazinin-1-yl-2-phenazin-1-yl-10H-phenothiazine
PubChem CID141008188
Molecular FormulaC36H21AsN4S
Molecular Weight616.58 g/mol
Exact Mass616.07
IUPAC Name1-phenarsazinin-1-yl-2-phenazin-1-yl-10H-phenothiazine
SMILESc1ccc2c(c1)N=c1cccc(-c3c(-c4cccc5nc6ccccc6nc45)ccc4c3Nc3ccccc3S4)c1=[As]2
InChIInChI=1S/C36H21AsN4S/c1-2-12-25-24(11-1)37-34-23(10-8-16-29(34)38-25)33-21(19-20-32-36(33)41-28-15-5-6-18-31(28)42-32)22-9-7-17-30-35(22)40-27-14-4-3-13-26(27)39-30/h1-20,41H
InChIKeyVUWMVXQPOSEIFP-UHFFFAOYSA-N
XLogP7.87
TPSA50.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.58
LogP ≤ 57.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_666_A(13)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-phenarsazinin-1-yl-2-phenazin-1-yl-10H-phenothiazine?
The IUPAC name of 1-phenarsazinin-1-yl-2-phenazin-1-yl-10H-phenothiazine (CID 141008188) is 1-phenarsazinin-1-yl-2-phenazin-1-yl-10H-phenothiazine.
What is the SMILES notation for 1-phenarsazinin-1-yl-2-phenazin-1-yl-10H-phenothiazine?
The canonical SMILES for 1-phenarsazinin-1-yl-2-phenazin-1-yl-10H-phenothiazine is c1ccc2c(c1)N=c1cccc(-c3c(-c4cccc5nc6ccccc6nc45)ccc4c3Nc3ccccc3S4)c1=[As]2.
What is the InChIKey of 1-phenarsazinin-1-yl-2-phenazin-1-yl-10H-phenothiazine?
The InChIKey is VUWMVXQPOSEIFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H21AsN4S/c1-2-12-25-24(11-1)37-34-23(10-8-16-29(34)38-25)33-21(19-20-32-36(33)41-28-15-5-6-18-31(28)42-32)22-9-7-17-30-35(22)40-27-14-4-3-13-26(27)39-30/h1-20,41H.
What are the key properties of 1-phenarsazinin-1-yl-2-phenazin-1-yl-10H-phenothiazine?
1-phenarsazinin-1-yl-2-phenazin-1-yl-10H-phenothiazine has a molecular weight of 616.58 g/mol, XLogP of 7.87, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenarsazinin-1-yl-2-phenazin-1-yl-10H-phenothiazine is sourced from PubChem (CID 141008188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).