N,N-bis(2-diphenylphosphanylethyl)propan-1-amine;dichlororuthenium;2-phenylethanethial

C39H43Cl2NP2RuS — CID 11040067

IUPACN,N-bis(2-diphenylphosphanylethyl)propan-1-amine;dichlororuthenium;2-phenylethanethial
SMILESCCCN(CCP(c1ccccc1)c1ccccc1)CCP(c1ccccc1)c1ccccc1.Cl[Ru]Cl.S=CCc1ccccc1
InChIInChI=1S/C31H35NP2.C8H8S.2ClH.Ru/c1-2-23-32(24-26-33(28-15-7-3-8-16-28)29-17-9-4-10-18-29)25-27-34(30-19-11-5-12-20-30)31-21-13-6-14-22-31;9-7-6-8-4-2-1-3-5-8;;;/h3-22H,2,23-27H2,1H3;1-5,7H,6H2;2*1H;/q;;;;+2/p-2
InChIKeyVSEJDBBERGURCP-UHFFFAOYSA-L
MW791.77 g/mol
LogP9.57
Rot. Bonds14

About N,N-bis(2-diphenylphosphanylethyl)propan-1-amine;dichlororuthenium;2-phenylethanethial

N,N-bis(2-diphenylphosphanylethyl)propan-1-amine;dichlororuthenium;2-phenylethanethial (PubChem CID 11040067) has the molecular formula C39H43Cl2NP2RuS and a molecular weight of 791.77 g/mol. Its IUPAC name is N,N-bis(2-diphenylphosphanylethyl)propan-1-amine;dichlororuthenium;2-phenylethanethial.

Molecular Properties

Compound NameN,N-bis(2-diphenylphosphanylethyl)propan-1-amine;dichlororuthenium;2-phenylethanethial
PubChem CID11040067
Molecular FormulaC39H43Cl2NP2RuS
Molecular Weight791.77 g/mol
Exact Mass791.10
IUPAC NameN,N-bis(2-diphenylphosphanylethyl)propan-1-amine;dichlororuthenium;2-phenylethanethial
SMILESCCCN(CCP(c1ccccc1)c1ccccc1)CCP(c1ccccc1)c1ccccc1.Cl[Ru]Cl.S=CCc1ccccc1
InChIInChI=1S/C31H35NP2.C8H8S.2ClH.Ru/c1-2-23-32(24-26-33(28-15-7-3-8-16-28)29-17-9-4-10-18-29)25-27-34(30-19-11-5-12-20-30)31-21-13-6-14-22-31;9-7-6-8-4-2-1-3-5-8;;;/h3-22H,2,23-27H2,1H3;1-5,7H,6H2;2*1H;/q;;;;+2/p-2
InChIKeyVSEJDBBERGURCP-UHFFFAOYSA-L
XLogP9.57
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.77
LogP ≤ 59.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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CID 12029609
dichloronickel;bis(diphenyl(propyl)phosphane)
CID 87129784
dichloroiron;diphenyl(propyl)phosphane
CID 175149268
N,N-dibenzylpropan-1-amine
CID 10840212
butyl(diphenyl)phosphane;chloroplatinum
CID 175284434
N-[2-(4-chlorophenyl)ethyl]-N-(2-phenylethyl)propan-1-amine
CID 11370098
N,N-dipropylpropan-1-amine;toluene
CID 142167047
N,N-diethylpropan-1-amine;ethylbenzene
CID 142078527
chloronickel;2-diphenylphosphanylethyl(diphenyl)phosphane
CID 12000429
bis(copper(1+));bis(N-(diphenylphosphanylmethyl)-N-[[10-[[diphenylphosphanylmethyl(propyl)amino]methyl]anthracen-9-yl]methyl]propan-1-amine);diperchlorate
CID 11982603
copper;2-diphenylphosphanylethyl(diphenyl)phosphane
CID 172691884
N,N-dimethylaniline;N,N-dipropylpropan-1-amine
CID 67813057

Frequently Asked Questions

What is the IUPAC name of N,N-bis(2-diphenylphosphanylethyl)propan-1-amine;dichlororuthenium;2-phenylethanethial?
The IUPAC name of N,N-bis(2-diphenylphosphanylethyl)propan-1-amine;dichlororuthenium;2-phenylethanethial (CID 11040067) is N,N-bis(2-diphenylphosphanylethyl)propan-1-amine;dichlororuthenium;2-phenylethanethial.
What is the SMILES notation for N,N-bis(2-diphenylphosphanylethyl)propan-1-amine;dichlororuthenium;2-phenylethanethial?
The canonical SMILES for N,N-bis(2-diphenylphosphanylethyl)propan-1-amine;dichlororuthenium;2-phenylethanethial is CCCN(CCP(c1ccccc1)c1ccccc1)CCP(c1ccccc1)c1ccccc1.Cl[Ru]Cl.S=CCc1ccccc1.
What is the InChIKey of N,N-bis(2-diphenylphosphanylethyl)propan-1-amine;dichlororuthenium;2-phenylethanethial?
The InChIKey is VSEJDBBERGURCP-UHFFFAOYSA-L. The full InChI is InChI=1S/C31H35NP2.C8H8S.2ClH.Ru/c1-2-23-32(24-26-33(28-15-7-3-8-16-28)29-17-9-4-10-18-29)25-27-34(30-19-11-5-12-20-30)31-21-13-6-14-22-31;9-7-6-8-4-2-1-3-5-8;;;/h3-22H,2,23-27H2,1H3;1-5,7H,6H2;2*1H;/q;;;;+2/p-2.
What are the key properties of N,N-bis(2-diphenylphosphanylethyl)propan-1-amine;dichlororuthenium;2-phenylethanethial?
N,N-bis(2-diphenylphosphanylethyl)propan-1-amine;dichlororuthenium;2-phenylethanethial has a molecular weight of 791.77 g/mol, XLogP of 9.57, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(2-diphenylphosphanylethyl)propan-1-amine;dichlororuthenium;2-phenylethanethial is sourced from PubChem (CID 11040067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).