[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-[[5-(butoxycarbonylamino)-2-propan-2-yloxyphenyl]methylidene]-dichlororuthenium

C36H47Cl2N3O3Ru — CID 117065305

IUPAC[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-[[5-(butoxycarbonylamino)-2-propan-2-yloxyphenyl]methylidene]-dichlororuthenium
SMILESCCCCOC(=O)Nc1ccc(OC(C)C)c(C=[Ru](Cl)(Cl)=C2N(c3c(C)cc(C)cc3C)CCN2c2c(C)cc(C)cc2C)c1
InChIInChI=1S/C21H26N2.C15H21NO3.2ClH.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;1-5-6-9-18-15(17)16-13-7-8-14(12(4)10-13)19-11(2)3;;;/h9-12H,7-8H2,1-6H3;4,7-8,10-11H,5-6,9H2,1-3H3,(H,16,17);2*1H;/q;;;;+2/p-2
InChIKeyFERSNXSBIXKVRT-UHFFFAOYSA-L
MW741.77 g/mol
LogP9.40
Rot. Bonds9

About [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-[[5-(butoxycarbonylamino)-2-propan-2-yloxyphenyl]methylidene]-dichlororuthenium

[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-[[5-(butoxycarbonylamino)-2-propan-2-yloxyphenyl]methylidene]-dichlororuthenium (PubChem CID 117065305) has the molecular formula C36H47Cl2N3O3Ru and a molecular weight of 741.77 g/mol. Its IUPAC name is [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-[[5-(butoxycarbonylamino)-2-propan-2-yloxyphenyl]methylidene]-dichlororuthenium.

Molecular Properties

Compound Name[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-[[5-(butoxycarbonylamino)-2-propan-2-yloxyphenyl]methylidene]-dichlororuthenium
PubChem CID117065305
Molecular FormulaC36H47Cl2N3O3Ru
Molecular Weight741.77 g/mol
Exact Mass741.20
IUPAC Name[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-[[5-(butoxycarbonylamino)-2-propan-2-yloxyphenyl]methylidene]-dichlororuthenium
SMILESCCCCOC(=O)Nc1ccc(OC(C)C)c(C=[Ru](Cl)(Cl)=C2N(c3c(C)cc(C)cc3C)CCN2c2c(C)cc(C)cc2C)c1
InChIInChI=1S/C21H26N2.C15H21NO3.2ClH.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;1-5-6-9-18-15(17)16-13-7-8-14(12(4)10-13)19-11(2)3;;;/h9-12H,7-8H2,1-6H3;4,7-8,10-11H,5-6,9H2,1-3H3,(H,16,17);2*1H;/q;;;;+2/p-2
InChIKeyFERSNXSBIXKVRT-UHFFFAOYSA-L
XLogP9.40
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.77
LogP ≤ 59.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-[[5-(butoxycarbonylamino)-2-propan-2-yloxyphenyl]methylidene]-dichlororuthenium?
The IUPAC name of [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-[[5-(butoxycarbonylamino)-2-propan-2-yloxyphenyl]methylidene]-dichlororuthenium (CID 117065305) is [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-[[5-(butoxycarbonylamino)-2-propan-2-yloxyphenyl]methylidene]-dichlororuthenium.
What is the SMILES notation for [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-[[5-(butoxycarbonylamino)-2-propan-2-yloxyphenyl]methylidene]-dichlororuthenium?
The canonical SMILES for [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-[[5-(butoxycarbonylamino)-2-propan-2-yloxyphenyl]methylidene]-dichlororuthenium is CCCCOC(=O)Nc1ccc(OC(C)C)c(C=[Ru](Cl)(Cl)=C2N(c3c(C)cc(C)cc3C)CCN2c2c(C)cc(C)cc2C)c1.
What is the InChIKey of [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-[[5-(butoxycarbonylamino)-2-propan-2-yloxyphenyl]methylidene]-dichlororuthenium?
The InChIKey is FERSNXSBIXKVRT-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H26N2.C15H21NO3.2ClH.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;1-5-6-9-18-15(17)16-13-7-8-14(12(4)10-13)19-11(2)3;;;/h9-12H,7-8H2,1-6H3;4,7-8,10-11H,5-6,9H2,1-3H3,(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]-[[5-(butoxycarbonylamino)-2-propan-2-yloxyphenyl]methylidene]-dichlororuthenium?
[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-[[5-(butoxycarbonylamino)-2-propan-2-yloxyphenyl]methylidene]-dichlororuthenium has a molecular weight of 741.77 g/mol, XLogP of 9.40, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-[[5-(butoxycarbonylamino)-2-propan-2-yloxyphenyl]methylidene]-dichlororuthenium is sourced from PubChem (CID 117065305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).