bis(benzonitrile);cyclohexa-3,5-diene-1,2-diimine;ruthenium(2+);triphenylphosphane;ditetrafluoroborate;trihydrate

C38H37B2F8N4O3PRu — CID 139057867

IUPACbis(benzonitrile);cyclohexa-3,5-diene-1,2-diimine;ruthenium(2+);triphenylphosphane;ditetrafluoroborate;trihydrate
SMILESF[B-](F)(F)F.F[B-](F)(F)F.N#Cc1ccccc1.N#Cc1ccccc1.O.O.O.[H]/N=C1\C=CC=C\C1=N/[H].[Ru+2].c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15P.2C7H5N.C6H6N2.2BF4.3H2O.Ru/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*8-6-7-4-2-1-3-5-7;7-5-3-1-2-4-6(5)8;2*2-1(3,4)5;;;;/h1-15H;2*1-5H;1-4,7-8H;;;3*1H2;/q;;;;2*-1;;;;+2/b;;;7-5+,8-6+;;;;;;
InChIKeyIDULKFHNTHRWPF-JEYIAMRGSA-N
MW903.39 g/mol
LogP7.84
Rot. Bonds3

About bis(benzonitrile);cyclohexa-3,5-diene-1,2-diimine;ruthenium(2+);triphenylphosphane;ditetrafluoroborate;trihydrate

bis(benzonitrile);cyclohexa-3,5-diene-1,2-diimine;ruthenium(2+);triphenylphosphane;ditetrafluoroborate;trihydrate (PubChem CID 139057867) has the molecular formula C38H37B2F8N4O3PRu and a molecular weight of 903.39 g/mol. Its IUPAC name is bis(benzonitrile);cyclohexa-3,5-diene-1,2-diimine;ruthenium(2+);triphenylphosphane;ditetrafluoroborate;trihydrate.

Molecular Properties

Compound Namebis(benzonitrile);cyclohexa-3,5-diene-1,2-diimine;ruthenium(2+);triphenylphosphane;ditetrafluoroborate;trihydrate
PubChem CID139057867
Molecular FormulaC38H37B2F8N4O3PRu
Molecular Weight903.39 g/mol
Exact Mass904.17
IUPAC Namebis(benzonitrile);cyclohexa-3,5-diene-1,2-diimine;ruthenium(2+);triphenylphosphane;ditetrafluoroborate;trihydrate
SMILESF[B-](F)(F)F.F[B-](F)(F)F.N#Cc1ccccc1.N#Cc1ccccc1.O.O.O.[H]/N=C1\C=CC=C\C1=N/[H].[Ru+2].c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15P.2C7H5N.C6H6N2.2BF4.3H2O.Ru/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*8-6-7-4-2-1-3-5-7;7-5-3-1-2-4-6(5)8;2*2-1(3,4)5;;;;/h1-15H;2*1-5H;1-4,7-8H;;;3*1H2;/q;;;;2*-1;;;;+2/b;;;7-5+,8-6+;;;;;;
InChIKeyIDULKFHNTHRWPF-JEYIAMRGSA-N
XLogP7.84
TPSA189.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500903.39
LogP ≤ 57.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze bis(benzonitrile);cyclohexa-3,5-diene-1,2-diimine;ruthenium(2+);triphenylphosphane;ditetrafluoroborate;trihydrate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzonitrile;platinum(2+);trifluoromethane;bis(triphenylphosphane);tetrafluoroborate
CID 10996681
nonakis(benzonitrile);bis(molybdenum(2+));tetratetrafluoroborate
CID 11982199
tetrakis(benzonitrile);palladium(2+);ditetrafluoroborate
CID 14290399
tris(triphenylphosphane);tetrafluoroborate
CID 175134442
bis(benzonitrile);3-diphenylphosphanylpropyl(diphenyl)phosphane;platinum(2+);ditetrafluoroborate
CID 11320626
bis(benzonitrile);[1-(2-diphenylphosphanylnaphthalen-1-yl)naphthalen-2-yl]-diphenylphosphane;palladium(2+);ditetrafluoroborate
CID 10866094
sodium;benzonitrile;hydroxide
CID 174884418
(14N)benzonitrile
CID 102268532
(6E)-6-cyclohexa-2,4-dien-1-ylidenecyclohexa-2,4-dien-1-imine;iodopalladium(1+);triphenylphosphane
CID 11061345
carbanide;gold;bis(gold(1+));tetrakis(triphenylphosphane);tetrafluoroborate
CID 134901648
sodium;benzonitrile;ethane
CID 174741528
tetrakis(benzonitrile);palladium(2+);dichloride
CID 173091067

Frequently Asked Questions

What is the IUPAC name of bis(benzonitrile);cyclohexa-3,5-diene-1,2-diimine;ruthenium(2+);triphenylphosphane;ditetrafluoroborate;trihydrate?
The IUPAC name of bis(benzonitrile);cyclohexa-3,5-diene-1,2-diimine;ruthenium(2+);triphenylphosphane;ditetrafluoroborate;trihydrate (CID 139057867) is bis(benzonitrile);cyclohexa-3,5-diene-1,2-diimine;ruthenium(2+);triphenylphosphane;ditetrafluoroborate;trihydrate.
What is the SMILES notation for bis(benzonitrile);cyclohexa-3,5-diene-1,2-diimine;ruthenium(2+);triphenylphosphane;ditetrafluoroborate;trihydrate?
The canonical SMILES for bis(benzonitrile);cyclohexa-3,5-diene-1,2-diimine;ruthenium(2+);triphenylphosphane;ditetrafluoroborate;trihydrate is F[B-](F)(F)F.F[B-](F)(F)F.N#Cc1ccccc1.N#Cc1ccccc1.O.O.O.[H]/N=C1\C=CC=C\C1=N/[H].[Ru+2].c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of bis(benzonitrile);cyclohexa-3,5-diene-1,2-diimine;ruthenium(2+);triphenylphosphane;ditetrafluoroborate;trihydrate?
The InChIKey is IDULKFHNTHRWPF-JEYIAMRGSA-N. The full InChI is InChI=1S/C18H15P.2C7H5N.C6H6N2.2BF4.3H2O.Ru/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*8-6-7-4-2-1-3-5-7;7-5-3-1-2-4-6(5)8;2*2-1(3,4)5;;;;/h1-15H;2*1-5H;1-4,7-8H;;;3*1H2;/q;;;;2*-1;;;;+2/b;;;7-5+,8-6+;;;;;;.
What are the key properties of bis(benzonitrile);cyclohexa-3,5-diene-1,2-diimine;ruthenium(2+);triphenylphosphane;ditetrafluoroborate;trihydrate?
bis(benzonitrile);cyclohexa-3,5-diene-1,2-diimine;ruthenium(2+);triphenylphosphane;ditetrafluoroborate;trihydrate has a molecular weight of 903.39 g/mol, XLogP of 7.84, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(benzonitrile);cyclohexa-3,5-diene-1,2-diimine;ruthenium(2+);triphenylphosphane;ditetrafluoroborate;trihydrate is sourced from PubChem (CID 139057867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).