bis(di(propan-2-yl)carbamic acid);ruthenium;bis(triphenylphosphane)

C50H60N2O4P2Ru — CID 11480047

IUPACbis(di(propan-2-yl)carbamic acid);ruthenium;bis(triphenylphosphane)
SMILESCC(C)N(C(=O)O)C(C)C.CC(C)N(C(=O)O)C(C)C.[Ru].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C18H15P.2C7H15NO2.Ru/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*1-5(2)8(6(3)4)7(9)10;/h2*1-15H;2*5-6H,1-4H3,(H,9,10);
InChIKeyBCSQEJISEIEGMM-UHFFFAOYSA-N
MW916.06 g/mol
LogP10.45
Rot. Bonds10

About bis(di(propan-2-yl)carbamic acid);ruthenium;bis(triphenylphosphane)

bis(di(propan-2-yl)carbamic acid);ruthenium;bis(triphenylphosphane) (PubChem CID 11480047) has the molecular formula C50H60N2O4P2Ru and a molecular weight of 916.06 g/mol. Its IUPAC name is bis(di(propan-2-yl)carbamic acid);ruthenium;bis(triphenylphosphane).

Molecular Properties

Compound Namebis(di(propan-2-yl)carbamic acid);ruthenium;bis(triphenylphosphane)
PubChem CID11480047
Molecular FormulaC50H60N2O4P2Ru
Molecular Weight916.06 g/mol
Exact Mass916.31
IUPAC Namebis(di(propan-2-yl)carbamic acid);ruthenium;bis(triphenylphosphane)
SMILESCC(C)N(C(=O)O)C(C)C.CC(C)N(C(=O)O)C(C)C.[Ru].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C18H15P.2C7H15NO2.Ru/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*1-5(2)8(6(3)4)7(9)10;/h2*1-15H;2*5-6H,1-4H3,(H,9,10);
InChIKeyBCSQEJISEIEGMM-UHFFFAOYSA-N
XLogP10.45
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500916.06
LogP ≤ 510.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(di(propan-2-yl)carbamic acid);ruthenium;bis(triphenylphosphane)?
The IUPAC name of bis(di(propan-2-yl)carbamic acid);ruthenium;bis(triphenylphosphane) (CID 11480047) is bis(di(propan-2-yl)carbamic acid);ruthenium;bis(triphenylphosphane).
What is the SMILES notation for bis(di(propan-2-yl)carbamic acid);ruthenium;bis(triphenylphosphane)?
The canonical SMILES for bis(di(propan-2-yl)carbamic acid);ruthenium;bis(triphenylphosphane) is CC(C)N(C(=O)O)C(C)C.CC(C)N(C(=O)O)C(C)C.[Ru].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of bis(di(propan-2-yl)carbamic acid);ruthenium;bis(triphenylphosphane)?
The InChIKey is BCSQEJISEIEGMM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H15P.2C7H15NO2.Ru/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*1-5(2)8(6(3)4)7(9)10;/h2*1-15H;2*5-6H,1-4H3,(H,9,10);.
What are the key properties of bis(di(propan-2-yl)carbamic acid);ruthenium;bis(triphenylphosphane)?
bis(di(propan-2-yl)carbamic acid);ruthenium;bis(triphenylphosphane) has a molecular weight of 916.06 g/mol, XLogP of 10.45, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(di(propan-2-yl)carbamic acid);ruthenium;bis(triphenylphosphane) is sourced from PubChem (CID 11480047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).