carbon monoxide;N,N-dimethylcarbamodithioate;3,3-diphenylpropa-1,2-dienylideneruthenium(1+);bis(triphenylphosphane);hexafluorophosphate

C55H46F6NOP3RuS2- — CID 11126023

IUPACcarbon monoxide;N,N-dimethylcarbamodithioate;3,3-diphenylpropa-1,2-dienylideneruthenium(1+);bis(triphenylphosphane);hexafluorophosphate
SMILESCN(C)C(=S)[S-].F[P-](F)(F)(F)(F)F.[C-]#[O+].[Ru+]=C=C=C(c1ccccc1)c1ccccc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C18H15P.C15H10.C3H7NS2.CO.F6P.Ru/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-15(13-9-5-3-6-10-13)14-11-7-4-8-12-14;1-4(2)3(5)6;1-2;1-7(2,3,4,5)6;/h2*1-15H;3-12H;1-2H3,(H,5,6);;;/q;;;;;-1;+1/p-1
InChIKeyAPXNNWQPXQPNNX-UHFFFAOYSA-M
MW1109.09 g/mol
LogP13.84
Rot. Bonds8

About carbon monoxide;N,N-dimethylcarbamodithioate;3,3-diphenylpropa-1,2-dienylideneruthenium(1+);bis(triphenylphosphane);hexafluorophosphate

carbon monoxide;N,N-dimethylcarbamodithioate;3,3-diphenylpropa-1,2-dienylideneruthenium(1+);bis(triphenylphosphane);hexafluorophosphate (PubChem CID 11126023) has the molecular formula C55H46F6NOP3RuS2- and a molecular weight of 1109.09 g/mol. Its IUPAC name is carbon monoxide;N,N-dimethylcarbamodithioate;3,3-diphenylpropa-1,2-dienylideneruthenium(1+);bis(triphenylphosphane);hexafluorophosphate.

Molecular Properties

Compound Namecarbon monoxide;N,N-dimethylcarbamodithioate;3,3-diphenylpropa-1,2-dienylideneruthenium(1+);bis(triphenylphosphane);hexafluorophosphate
PubChem CID11126023
Molecular FormulaC55H46F6NOP3RuS2-
Molecular Weight1109.09 g/mol
Exact Mass1109.12
IUPAC Namecarbon monoxide;N,N-dimethylcarbamodithioate;3,3-diphenylpropa-1,2-dienylideneruthenium(1+);bis(triphenylphosphane);hexafluorophosphate
SMILESCN(C)C(=S)[S-].F[P-](F)(F)(F)(F)F.[C-]#[O+].[Ru+]=C=C=C(c1ccccc1)c1ccccc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C18H15P.C15H10.C3H7NS2.CO.F6P.Ru/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-15(13-9-5-3-6-10-13)14-11-7-4-8-12-14;1-4(2)3(5)6;1-2;1-7(2,3,4,5)6;/h2*1-15H;3-12H;1-2H3,(H,5,6);;;/q;;;;;-1;+1/p-1
InChIKeyAPXNNWQPXQPNNX-UHFFFAOYSA-M
XLogP13.84
TPSA23.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001109.09
LogP ≤ 513.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of carbon monoxide;N,N-dimethylcarbamodithioate;3,3-diphenylpropa-1,2-dienylideneruthenium(1+);bis(triphenylphosphane);hexafluorophosphate?
The IUPAC name of carbon monoxide;N,N-dimethylcarbamodithioate;3,3-diphenylpropa-1,2-dienylideneruthenium(1+);bis(triphenylphosphane);hexafluorophosphate (CID 11126023) is carbon monoxide;N,N-dimethylcarbamodithioate;3,3-diphenylpropa-1,2-dienylideneruthenium(1+);bis(triphenylphosphane);hexafluorophosphate.
What is the SMILES notation for carbon monoxide;N,N-dimethylcarbamodithioate;3,3-diphenylpropa-1,2-dienylideneruthenium(1+);bis(triphenylphosphane);hexafluorophosphate?
The canonical SMILES for carbon monoxide;N,N-dimethylcarbamodithioate;3,3-diphenylpropa-1,2-dienylideneruthenium(1+);bis(triphenylphosphane);hexafluorophosphate is CN(C)C(=S)[S-].F[P-](F)(F)(F)(F)F.[C-]#[O+].[Ru+]=C=C=C(c1ccccc1)c1ccccc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of carbon monoxide;N,N-dimethylcarbamodithioate;3,3-diphenylpropa-1,2-dienylideneruthenium(1+);bis(triphenylphosphane);hexafluorophosphate?
The InChIKey is APXNNWQPXQPNNX-UHFFFAOYSA-M. The full InChI is InChI=1S/2C18H15P.C15H10.C3H7NS2.CO.F6P.Ru/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-15(13-9-5-3-6-10-13)14-11-7-4-8-12-14;1-4(2)3(5)6;1-2;1-7(2,3,4,5)6;/h2*1-15H;3-12H;1-2H3,(H,5,6);;;/q;;;;;-1;+1/p-1.
What are the key properties of carbon monoxide;N,N-dimethylcarbamodithioate;3,3-diphenylpropa-1,2-dienylideneruthenium(1+);bis(triphenylphosphane);hexafluorophosphate?
carbon monoxide;N,N-dimethylcarbamodithioate;3,3-diphenylpropa-1,2-dienylideneruthenium(1+);bis(triphenylphosphane);hexafluorophosphate has a molecular weight of 1109.09 g/mol, XLogP of 13.84, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for carbon monoxide;N,N-dimethylcarbamodithioate;3,3-diphenylpropa-1,2-dienylideneruthenium(1+);bis(triphenylphosphane);hexafluorophosphate is sourced from PubChem (CID 11126023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).