carbon monoxide;chlororuthenium(1+);(1-methylimidazol-2-yl)-(2-methylsulfanylphenyl)diazene;triphenylphosphane;hexafluorophosphate

C30H27ClF6N4OP2RuS — CID 139240711

IUPACcarbon monoxide;chlororuthenium(1+);(1-methylimidazol-2-yl)-(2-methylsulfanylphenyl)diazene;triphenylphosphane;hexafluorophosphate
SMILESCSc1ccccc1/N=N/c1nccn1C.Cl[Ru+].F[P-](F)(F)(F)(F)F.[C-]#[O+].c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15P.C11H12N4S.CO.ClH.F6P.Ru/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-15-8-7-12-11(15)14-13-9-5-3-4-6-10(9)16-2;1-2;;1-7(2,3,4,5)6;/h1-15H;3-8H,1-2H3;;1H;;/q;;;;-1;+2/p-1/b;14-13+;;;;
InChIKeyFEMRSMUXGPXBGC-SMHVRUCUSA-M
MW804.10 g/mol
LogP11.03
Rot. Bonds6

About carbon monoxide;chlororuthenium(1+);(1-methylimidazol-2-yl)-(2-methylsulfanylphenyl)diazene;triphenylphosphane;hexafluorophosphate

carbon monoxide;chlororuthenium(1+);(1-methylimidazol-2-yl)-(2-methylsulfanylphenyl)diazene;triphenylphosphane;hexafluorophosphate (PubChem CID 139240711) has the molecular formula C30H27ClF6N4OP2RuS and a molecular weight of 804.10 g/mol. Its IUPAC name is carbon monoxide;chlororuthenium(1+);(1-methylimidazol-2-yl)-(2-methylsulfanylphenyl)diazene;triphenylphosphane;hexafluorophosphate.

Molecular Properties

Compound Namecarbon monoxide;chlororuthenium(1+);(1-methylimidazol-2-yl)-(2-methylsulfanylphenyl)diazene;triphenylphosphane;hexafluorophosphate
PubChem CID139240711
Molecular FormulaC30H27ClF6N4OP2RuS
Molecular Weight804.10 g/mol
Exact Mass804.00
IUPAC Namecarbon monoxide;chlororuthenium(1+);(1-methylimidazol-2-yl)-(2-methylsulfanylphenyl)diazene;triphenylphosphane;hexafluorophosphate
SMILESCSc1ccccc1/N=N/c1nccn1C.Cl[Ru+].F[P-](F)(F)(F)(F)F.[C-]#[O+].c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15P.C11H12N4S.CO.ClH.F6P.Ru/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-15-8-7-12-11(15)14-13-9-5-3-4-6-10(9)16-2;1-2;;1-7(2,3,4,5)6;/h1-15H;3-8H,1-2H3;;1H;;/q;;;;-1;+2/p-1/b;14-13+;;;;
InChIKeyFEMRSMUXGPXBGC-SMHVRUCUSA-M
XLogP11.03
TPSA62.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.10
LogP ≤ 511.03
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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Frequently Asked Questions

What is the IUPAC name of carbon monoxide;chlororuthenium(1+);(1-methylimidazol-2-yl)-(2-methylsulfanylphenyl)diazene;triphenylphosphane;hexafluorophosphate?
The IUPAC name of carbon monoxide;chlororuthenium(1+);(1-methylimidazol-2-yl)-(2-methylsulfanylphenyl)diazene;triphenylphosphane;hexafluorophosphate (CID 139240711) is carbon monoxide;chlororuthenium(1+);(1-methylimidazol-2-yl)-(2-methylsulfanylphenyl)diazene;triphenylphosphane;hexafluorophosphate.
What is the SMILES notation for carbon monoxide;chlororuthenium(1+);(1-methylimidazol-2-yl)-(2-methylsulfanylphenyl)diazene;triphenylphosphane;hexafluorophosphate?
The canonical SMILES for carbon monoxide;chlororuthenium(1+);(1-methylimidazol-2-yl)-(2-methylsulfanylphenyl)diazene;triphenylphosphane;hexafluorophosphate is CSc1ccccc1/N=N/c1nccn1C.Cl[Ru+].F[P-](F)(F)(F)(F)F.[C-]#[O+].c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of carbon monoxide;chlororuthenium(1+);(1-methylimidazol-2-yl)-(2-methylsulfanylphenyl)diazene;triphenylphosphane;hexafluorophosphate?
The InChIKey is FEMRSMUXGPXBGC-SMHVRUCUSA-M. The full InChI is InChI=1S/C18H15P.C11H12N4S.CO.ClH.F6P.Ru/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-15-8-7-12-11(15)14-13-9-5-3-4-6-10(9)16-2;1-2;;1-7(2,3,4,5)6;/h1-15H;3-8H,1-2H3;;1H;;/q;;;;-1;+2/p-1/b;14-13+;;;;.
What are the key properties of carbon monoxide;chlororuthenium(1+);(1-methylimidazol-2-yl)-(2-methylsulfanylphenyl)diazene;triphenylphosphane;hexafluorophosphate?
carbon monoxide;chlororuthenium(1+);(1-methylimidazol-2-yl)-(2-methylsulfanylphenyl)diazene;triphenylphosphane;hexafluorophosphate has a molecular weight of 804.10 g/mol, XLogP of 11.03, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carbon monoxide;chlororuthenium(1+);(1-methylimidazol-2-yl)-(2-methylsulfanylphenyl)diazene;triphenylphosphane;hexafluorophosphate is sourced from PubChem (CID 139240711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).