[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-[[2-[(2-carboxyphenyl)sulfanylmethyl]phenyl]methylidene]-dichlororuthenium

C36H38Cl2N2O2RuS — CID 142767107

IUPAC[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-[[2-[(2-carboxyphenyl)sulfanylmethyl]phenyl]methylidene]-dichlororuthenium
SMILESCc1cc(C)c(N2CCN(c3c(C)cc(C)cc3C)C2=[Ru](Cl)(Cl)=Cc2ccccc2CSc2ccccc2C(=O)O)c(C)c1
InChIInChI=1S/C21H26N2.C15H12O2S.2ClH.Ru/c1-14-9-16(3)20(17(4)10-14)22-7-8-23(13-22)21-18(5)11-15(2)12-19(21)6;1-11-6-2-3-7-12(11)10-18-14-9-5-4-8-13(14)15(16)17;;;/h9-12H,7-8H2,1-6H3;1-9H,10H2,(H,16,17);2*1H;/q;;;;+2/p-2
InChIKeyGLTJFZYNCINADK-UHFFFAOYSA-L
MW734.76 g/mol
LogP9.25
Rot. Bonds7

About [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-[[2-[(2-carboxyphenyl)sulfanylmethyl]phenyl]methylidene]-dichlororuthenium

[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-[[2-[(2-carboxyphenyl)sulfanylmethyl]phenyl]methylidene]-dichlororuthenium (PubChem CID 142767107) has the molecular formula C36H38Cl2N2O2RuS and a molecular weight of 734.76 g/mol. Its IUPAC name is [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-[[2-[(2-carboxyphenyl)sulfanylmethyl]phenyl]methylidene]-dichlororuthenium.

Molecular Properties

Compound Name[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-[[2-[(2-carboxyphenyl)sulfanylmethyl]phenyl]methylidene]-dichlororuthenium
PubChem CID142767107
Molecular FormulaC36H38Cl2N2O2RuS
Molecular Weight734.76 g/mol
Exact Mass734.11
IUPAC Name[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-[[2-[(2-carboxyphenyl)sulfanylmethyl]phenyl]methylidene]-dichlororuthenium
SMILESCc1cc(C)c(N2CCN(c3c(C)cc(C)cc3C)C2=[Ru](Cl)(Cl)=Cc2ccccc2CSc2ccccc2C(=O)O)c(C)c1
InChIInChI=1S/C21H26N2.C15H12O2S.2ClH.Ru/c1-14-9-16(3)20(17(4)10-14)22-7-8-23(13-22)21-18(5)11-15(2)12-19(21)6;1-11-6-2-3-7-12(11)10-18-14-9-5-4-8-13(14)15(16)17;;;/h9-12H,7-8H2,1-6H3;1-9H,10H2,(H,16,17);2*1H;/q;;;;+2/p-2
InChIKeyGLTJFZYNCINADK-UHFFFAOYSA-L
XLogP9.25
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.76
LogP ≤ 59.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichloro-[[2-(2-sulfanylideneethoxy)phenyl]methylidene]ruthenium
CID 87557363
2-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]sulfanylbenzoic acid
CID 4907237
2-[(2-fluorophenyl)methylsulfanyl]benzoic acid
CID 2462926
2-[(4-methylquinolin-2-yl)methylsulfanyl]benzoic acid
CID 26608952
2-[(5-amino-2-methylphenyl)sulfanylmethyl]benzoic acid
CID 79140772
methyl 2-[(2,4,6-trimethylphenyl)methylsulfanyl]benzoate
CID 22592992
2-[[4-[(2-carboxyphenyl)sulfanylmethyl]phenyl]methylsulfanyl]benzoic acid
CID 4101619
2-[(4-bromo-2-chlorophenyl)methylsulfanyl]benzoic acid
CID 113470923
2-(2-methylpropylsulfanyl)benzoic acid
CID 4051770
2-[(3-oxo-1,2-oxazol-5-yl)methylsulfanyl]benzoic acid
CID 13279316
2-[[2-(trifluoromethyl)phenyl]methylsulfanyl]benzoic acid
CID 43093007
2-hydroxy-5-methyl-3-(phenylsulfanylmethyl)benzoic acid
CID 10039011

Frequently Asked Questions

What is the IUPAC name of [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-[[2-[(2-carboxyphenyl)sulfanylmethyl]phenyl]methylidene]-dichlororuthenium?
The IUPAC name of [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-[[2-[(2-carboxyphenyl)sulfanylmethyl]phenyl]methylidene]-dichlororuthenium (CID 142767107) is [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-[[2-[(2-carboxyphenyl)sulfanylmethyl]phenyl]methylidene]-dichlororuthenium.
What is the SMILES notation for [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-[[2-[(2-carboxyphenyl)sulfanylmethyl]phenyl]methylidene]-dichlororuthenium?
The canonical SMILES for [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-[[2-[(2-carboxyphenyl)sulfanylmethyl]phenyl]methylidene]-dichlororuthenium is Cc1cc(C)c(N2CCN(c3c(C)cc(C)cc3C)C2=[Ru](Cl)(Cl)=Cc2ccccc2CSc2ccccc2C(=O)O)c(C)c1.
What is the InChIKey of [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-[[2-[(2-carboxyphenyl)sulfanylmethyl]phenyl]methylidene]-dichlororuthenium?
The InChIKey is GLTJFZYNCINADK-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H26N2.C15H12O2S.2ClH.Ru/c1-14-9-16(3)20(17(4)10-14)22-7-8-23(13-22)21-18(5)11-15(2)12-19(21)6;1-11-6-2-3-7-12(11)10-18-14-9-5-4-8-13(14)15(16)17;;;/h9-12H,7-8H2,1-6H3;1-9H,10H2,(H,16,17);2*1H;/q;;;;+2/p-2.
What are the key properties of [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-[[2-[(2-carboxyphenyl)sulfanylmethyl]phenyl]methylidene]-dichlororuthenium?
[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-[[2-[(2-carboxyphenyl)sulfanylmethyl]phenyl]methylidene]-dichlororuthenium has a molecular weight of 734.76 g/mol, XLogP of 9.25, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-[[2-[(2-carboxyphenyl)sulfanylmethyl]phenyl]methylidene]-dichlororuthenium is sourced from PubChem (CID 142767107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).