cyclohexane-1,3,5-triamine;3-diphenylphosphanylpropyl(diphenyl)phosphane;ruthenium(2+);dichloride;hydrate

C33H43Cl2N3OP2Ru — CID 71532982

IUPACcyclohexane-1,3,5-triamine;3-diphenylphosphanylpropyl(diphenyl)phosphane;ruthenium(2+);dichloride;hydrate
SMILESNC1CC(N)CC(N)C1.O.[Cl-].[Cl-].[Ru+2].c1ccc(P(CCCP(c2ccccc2)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C27H26P2.C6H15N3.2ClH.H2O.Ru/c1-5-14-24(15-6-1)28(25-16-7-2-8-17-25)22-13-23-29(26-18-9-3-10-19-26)27-20-11-4-12-21-27;7-4-1-5(8)3-6(9)2-4;;;;/h1-12,14-21H,13,22-23H2;4-6H,1-3,7-9H2;2*1H;1H2;/q;;;;;+2/p-2
InChIKeyLNDZNUFZDWACDT-UHFFFAOYSA-L
MW731.65 g/mol
LogP-2.02
Rot. Bonds8

About cyclohexane-1,3,5-triamine;3-diphenylphosphanylpropyl(diphenyl)phosphane;ruthenium(2+);dichloride;hydrate

cyclohexane-1,3,5-triamine;3-diphenylphosphanylpropyl(diphenyl)phosphane;ruthenium(2+);dichloride;hydrate (PubChem CID 71532982) has the molecular formula C33H43Cl2N3OP2Ru and a molecular weight of 731.65 g/mol. Its IUPAC name is cyclohexane-1,3,5-triamine;3-diphenylphosphanylpropyl(diphenyl)phosphane;ruthenium(2+);dichloride;hydrate.

Molecular Properties

Compound Namecyclohexane-1,3,5-triamine;3-diphenylphosphanylpropyl(diphenyl)phosphane;ruthenium(2+);dichloride;hydrate
PubChem CID71532982
Molecular FormulaC33H43Cl2N3OP2Ru
Molecular Weight731.65 g/mol
Exact Mass731.13
IUPAC Namecyclohexane-1,3,5-triamine;3-diphenylphosphanylpropyl(diphenyl)phosphane;ruthenium(2+);dichloride;hydrate
SMILESNC1CC(N)CC(N)C1.O.[Cl-].[Cl-].[Ru+2].c1ccc(P(CCCP(c2ccccc2)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C27H26P2.C6H15N3.2ClH.H2O.Ru/c1-5-14-24(15-6-1)28(25-16-7-2-8-17-25)22-13-23-29(26-18-9-3-10-19-26)27-20-11-4-12-21-27;7-4-1-5(8)3-6(9)2-4;;;;/h1-12,14-21H,13,22-23H2;4-6H,1-3,7-9H2;2*1H;1H2;/q;;;;;+2/p-2
InChIKeyLNDZNUFZDWACDT-UHFFFAOYSA-L
XLogP-2.02
TPSA109.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500731.65
LogP ≤ 5-2.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclohexane-1,3,5-triamine;3-diphenylphosphanylpropyl(diphenyl)phosphane;ruthenium(2+);dichloride;hydrate?
The IUPAC name of cyclohexane-1,3,5-triamine;3-diphenylphosphanylpropyl(diphenyl)phosphane;ruthenium(2+);dichloride;hydrate (CID 71532982) is cyclohexane-1,3,5-triamine;3-diphenylphosphanylpropyl(diphenyl)phosphane;ruthenium(2+);dichloride;hydrate.
What is the SMILES notation for cyclohexane-1,3,5-triamine;3-diphenylphosphanylpropyl(diphenyl)phosphane;ruthenium(2+);dichloride;hydrate?
The canonical SMILES for cyclohexane-1,3,5-triamine;3-diphenylphosphanylpropyl(diphenyl)phosphane;ruthenium(2+);dichloride;hydrate is NC1CC(N)CC(N)C1.O.[Cl-].[Cl-].[Ru+2].c1ccc(P(CCCP(c2ccccc2)c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of cyclohexane-1,3,5-triamine;3-diphenylphosphanylpropyl(diphenyl)phosphane;ruthenium(2+);dichloride;hydrate?
The InChIKey is LNDZNUFZDWACDT-UHFFFAOYSA-L. The full InChI is InChI=1S/C27H26P2.C6H15N3.2ClH.H2O.Ru/c1-5-14-24(15-6-1)28(25-16-7-2-8-17-25)22-13-23-29(26-18-9-3-10-19-26)27-20-11-4-12-21-27;7-4-1-5(8)3-6(9)2-4;;;;/h1-12,14-21H,13,22-23H2;4-6H,1-3,7-9H2;2*1H;1H2;/q;;;;;+2/p-2.
What are the key properties of cyclohexane-1,3,5-triamine;3-diphenylphosphanylpropyl(diphenyl)phosphane;ruthenium(2+);dichloride;hydrate?
cyclohexane-1,3,5-triamine;3-diphenylphosphanylpropyl(diphenyl)phosphane;ruthenium(2+);dichloride;hydrate has a molecular weight of 731.65 g/mol, XLogP of -2.02, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexane-1,3,5-triamine;3-diphenylphosphanylpropyl(diphenyl)phosphane;ruthenium(2+);dichloride;hydrate is sourced from PubChem (CID 71532982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).