carbon monoxide;chlororuthenium(1+);4-methyl-2-(1,3-thiazol-2-yldiazenyl)phenolate;triphenylphosphane

C29H23ClN3O2PRuS — CID 57387952

IUPACcarbon monoxide;chlororuthenium(1+);4-methyl-2-(1,3-thiazol-2-yldiazenyl)phenolate;triphenylphosphane
SMILESCc1ccc([O-])c(/N=N/c2nccs2)c1.Cl[Ru+].[C-]#[O+].c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15P.C10H9N3OS.CO.ClH.Ru/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-7-2-3-9(14)8(6-7)12-13-10-11-4-5-15-10;1-2;;/h1-15H;2-6,14H,1H3;;1H;/q;;;;+2/p-2/b;13-12+;;;
InChIKeySKGPPPOSUKLNPI-GFQJGNLBSA-L
MW645.09 g/mol
LogP7.03
Rot. Bonds5

About carbon monoxide;chlororuthenium(1+);4-methyl-2-(1,3-thiazol-2-yldiazenyl)phenolate;triphenylphosphane

carbon monoxide;chlororuthenium(1+);4-methyl-2-(1,3-thiazol-2-yldiazenyl)phenolate;triphenylphosphane (PubChem CID 57387952) has the molecular formula C29H23ClN3O2PRuS and a molecular weight of 645.09 g/mol. Its IUPAC name is carbon monoxide;chlororuthenium(1+);4-methyl-2-(1,3-thiazol-2-yldiazenyl)phenolate;triphenylphosphane.

Molecular Properties

Compound Namecarbon monoxide;chlororuthenium(1+);4-methyl-2-(1,3-thiazol-2-yldiazenyl)phenolate;triphenylphosphane
PubChem CID57387952
Molecular FormulaC29H23ClN3O2PRuS
Molecular Weight645.09 g/mol
Exact Mass645.00
IUPAC Namecarbon monoxide;chlororuthenium(1+);4-methyl-2-(1,3-thiazol-2-yldiazenyl)phenolate;triphenylphosphane
SMILESCc1ccc([O-])c(/N=N/c2nccs2)c1.Cl[Ru+].[C-]#[O+].c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15P.C10H9N3OS.CO.ClH.Ru/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-7-2-3-9(14)8(6-7)12-13-10-11-4-5-15-10;1-2;;/h1-15H;2-6,14H,1H3;;1H;/q;;;;+2/p-2/b;13-12+;;;
InChIKeySKGPPPOSUKLNPI-GFQJGNLBSA-L
XLogP7.03
TPSA80.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.09
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

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(4-methylphenyl)-[4-[(4-methylphenyl)-phenylphosphanyl]phenyl]-phenylphosphane
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CID 10931102
carbon monoxide;iridium;bis(triphenylphosphane);dibromide
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Frequently Asked Questions

What is the IUPAC name of carbon monoxide;chlororuthenium(1+);4-methyl-2-(1,3-thiazol-2-yldiazenyl)phenolate;triphenylphosphane?
The IUPAC name of carbon monoxide;chlororuthenium(1+);4-methyl-2-(1,3-thiazol-2-yldiazenyl)phenolate;triphenylphosphane (CID 57387952) is carbon monoxide;chlororuthenium(1+);4-methyl-2-(1,3-thiazol-2-yldiazenyl)phenolate;triphenylphosphane.
What is the SMILES notation for carbon monoxide;chlororuthenium(1+);4-methyl-2-(1,3-thiazol-2-yldiazenyl)phenolate;triphenylphosphane?
The canonical SMILES for carbon monoxide;chlororuthenium(1+);4-methyl-2-(1,3-thiazol-2-yldiazenyl)phenolate;triphenylphosphane is Cc1ccc([O-])c(/N=N/c2nccs2)c1.Cl[Ru+].[C-]#[O+].c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of carbon monoxide;chlororuthenium(1+);4-methyl-2-(1,3-thiazol-2-yldiazenyl)phenolate;triphenylphosphane?
The InChIKey is SKGPPPOSUKLNPI-GFQJGNLBSA-L. The full InChI is InChI=1S/C18H15P.C10H9N3OS.CO.ClH.Ru/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-7-2-3-9(14)8(6-7)12-13-10-11-4-5-15-10;1-2;;/h1-15H;2-6,14H,1H3;;1H;/q;;;;+2/p-2/b;13-12+;;;.
What are the key properties of carbon monoxide;chlororuthenium(1+);4-methyl-2-(1,3-thiazol-2-yldiazenyl)phenolate;triphenylphosphane?
carbon monoxide;chlororuthenium(1+);4-methyl-2-(1,3-thiazol-2-yldiazenyl)phenolate;triphenylphosphane has a molecular weight of 645.09 g/mol, XLogP of 7.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carbon monoxide;chlororuthenium(1+);4-methyl-2-(1,3-thiazol-2-yldiazenyl)phenolate;triphenylphosphane is sourced from PubChem (CID 57387952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).