(2-azanidyl-1,2-diphenylethyl)-[[2,6-di(propan-2-yl)phenyl]methylsulfonyl]azanide;carbanide;chlororuthenium(3+)

C28H35ClN2O2RuS — CID 59537641

IUPAC(2-azanidyl-1,2-diphenylethyl)-[[2,6-di(propan-2-yl)phenyl]methylsulfonyl]azanide;carbanide;chlororuthenium(3+)
SMILESCC(C)c1cccc(C(C)C)c1CS(=O)(=O)[N-]C(c1ccccc1)C([NH-])c1ccccc1.Cl[Ru+3].[CH3-]
InChIInChI=1S/C27H32N2O2S.CH3.ClH.Ru/c1-19(2)23-16-11-17-24(20(3)4)25(23)18-32(30,31)29-27(22-14-9-6-10-15-22)26(28)21-12-7-5-8-13-21;;;/h5-17,19-20,26-28H,18H2,1-4H3;1H3;1H;/q-2;-1;;+4/p-1
InChIKeySMPKHXLMRCJZST-UHFFFAOYSA-M
MW600.19 g/mol
LogP8.81
Rot. Bonds9

About (2-azanidyl-1,2-diphenylethyl)-[[2,6-di(propan-2-yl)phenyl]methylsulfonyl]azanide;carbanide;chlororuthenium(3+)

(2-azanidyl-1,2-diphenylethyl)-[[2,6-di(propan-2-yl)phenyl]methylsulfonyl]azanide;carbanide;chlororuthenium(3+) (PubChem CID 59537641) has the molecular formula C28H35ClN2O2RuS and a molecular weight of 600.19 g/mol. Its IUPAC name is (2-azanidyl-1,2-diphenylethyl)-[[2,6-di(propan-2-yl)phenyl]methylsulfonyl]azanide;carbanide;chlororuthenium(3+).

Molecular Properties

Compound Name(2-azanidyl-1,2-diphenylethyl)-[[2,6-di(propan-2-yl)phenyl]methylsulfonyl]azanide;carbanide;chlororuthenium(3+)
PubChem CID59537641
Molecular FormulaC28H35ClN2O2RuS
Molecular Weight600.19 g/mol
Exact Mass600.12
IUPAC Name(2-azanidyl-1,2-diphenylethyl)-[[2,6-di(propan-2-yl)phenyl]methylsulfonyl]azanide;carbanide;chlororuthenium(3+)
SMILESCC(C)c1cccc(C(C)C)c1CS(=O)(=O)[N-]C(c1ccccc1)C([NH-])c1ccccc1.Cl[Ru+3].[CH3-]
InChIInChI=1S/C27H32N2O2S.CH3.ClH.Ru/c1-19(2)23-16-11-17-24(20(3)4)25(23)18-32(30,31)29-27(22-14-9-6-10-15-22)26(28)21-12-7-5-8-13-21;;;/h5-17,19-20,26-28H,18H2,1-4H3;1H3;1H;/q-2;-1;;+4/p-1
InChIKeySMPKHXLMRCJZST-UHFFFAOYSA-M
XLogP8.81
TPSA72.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.19
LogP ≤ 58.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-azanidyl-1,2-diphenylethyl)-[[2,6-di(propan-2-yl)phenyl]methylsulfonyl]azanide;carbanide;chlororuthenium(3+)?
The IUPAC name of (2-azanidyl-1,2-diphenylethyl)-[[2,6-di(propan-2-yl)phenyl]methylsulfonyl]azanide;carbanide;chlororuthenium(3+) (CID 59537641) is (2-azanidyl-1,2-diphenylethyl)-[[2,6-di(propan-2-yl)phenyl]methylsulfonyl]azanide;carbanide;chlororuthenium(3+).
What is the SMILES notation for (2-azanidyl-1,2-diphenylethyl)-[[2,6-di(propan-2-yl)phenyl]methylsulfonyl]azanide;carbanide;chlororuthenium(3+)?
The canonical SMILES for (2-azanidyl-1,2-diphenylethyl)-[[2,6-di(propan-2-yl)phenyl]methylsulfonyl]azanide;carbanide;chlororuthenium(3+) is CC(C)c1cccc(C(C)C)c1CS(=O)(=O)[N-]C(c1ccccc1)C([NH-])c1ccccc1.Cl[Ru+3].[CH3-].
What is the InChIKey of (2-azanidyl-1,2-diphenylethyl)-[[2,6-di(propan-2-yl)phenyl]methylsulfonyl]azanide;carbanide;chlororuthenium(3+)?
The InChIKey is SMPKHXLMRCJZST-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H32N2O2S.CH3.ClH.Ru/c1-19(2)23-16-11-17-24(20(3)4)25(23)18-32(30,31)29-27(22-14-9-6-10-15-22)26(28)21-12-7-5-8-13-21;;;/h5-17,19-20,26-28H,18H2,1-4H3;1H3;1H;/q-2;-1;;+4/p-1.
What are the key properties of (2-azanidyl-1,2-diphenylethyl)-[[2,6-di(propan-2-yl)phenyl]methylsulfonyl]azanide;carbanide;chlororuthenium(3+)?
(2-azanidyl-1,2-diphenylethyl)-[[2,6-di(propan-2-yl)phenyl]methylsulfonyl]azanide;carbanide;chlororuthenium(3+) has a molecular weight of 600.19 g/mol, XLogP of 8.81, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-azanidyl-1,2-diphenylethyl)-[[2,6-di(propan-2-yl)phenyl]methylsulfonyl]azanide;carbanide;chlororuthenium(3+) is sourced from PubChem (CID 59537641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).