[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ylidene]-dichloro-[[5-[(2,3,4,5,6-pentafluorobenzoyl)amino]-2-propan-2-yloxyphenyl]methylidene]ruthenium

C44H50Cl2F5N3O2Ru — CID 117065330

IUPAC[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ylidene]-dichloro-[[5-[(2,3,4,5,6-pentafluorobenzoyl)amino]-2-propan-2-yloxyphenyl]methylidene]ruthenium
SMILESCC(C)Oc1ccc(NC(=O)c2c(F)c(F)c(F)c(F)c2F)cc1C=[Ru](Cl)(Cl)=C1N(c2c(C(C)C)cccc2C(C)C)CCN1c1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C27H38N2.C17H12F5NO2.2ClH.Ru/c1-18(2)22-11-9-12-23(19(3)4)26(22)28-15-16-29(17-28)27-24(20(5)6)13-10-14-25(27)21(7)8;1-7(2)25-10-5-4-9(6-8(10)3)23-17(24)11-12(18)14(20)16(22)15(21)13(11)19;;;/h9-14,18-21H,15-16H2,1-8H3;3-7H,1-2H3,(H,23,24);2*1H;/q;;;;+2/p-2
InChIKeyXOFWGECEXOWWQY-UHFFFAOYSA-L
MW919.87 g/mol
LogP12.64
Rot. Bonds11

About [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ylidene]-dichloro-[[5-[(2,3,4,5,6-pentafluorobenzoyl)amino]-2-propan-2-yloxyphenyl]methylidene]ruthenium

[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ylidene]-dichloro-[[5-[(2,3,4,5,6-pentafluorobenzoyl)amino]-2-propan-2-yloxyphenyl]methylidene]ruthenium (PubChem CID 117065330) has the molecular formula C44H50Cl2F5N3O2Ru and a molecular weight of 919.87 g/mol. Its IUPAC name is [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ylidene]-dichloro-[[5-[(2,3,4,5,6-pentafluorobenzoyl)amino]-2-propan-2-yloxyphenyl]methylidene]ruthenium.

Molecular Properties

Compound Name[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ylidene]-dichloro-[[5-[(2,3,4,5,6-pentafluorobenzoyl)amino]-2-propan-2-yloxyphenyl]methylidene]ruthenium
PubChem CID117065330
Molecular FormulaC44H50Cl2F5N3O2Ru
Molecular Weight919.87 g/mol
Exact Mass919.22
IUPAC Name[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ylidene]-dichloro-[[5-[(2,3,4,5,6-pentafluorobenzoyl)amino]-2-propan-2-yloxyphenyl]methylidene]ruthenium
SMILESCC(C)Oc1ccc(NC(=O)c2c(F)c(F)c(F)c(F)c2F)cc1C=[Ru](Cl)(Cl)=C1N(c2c(C(C)C)cccc2C(C)C)CCN1c1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C27H38N2.C17H12F5NO2.2ClH.Ru/c1-18(2)22-11-9-12-23(19(3)4)26(22)28-15-16-29(17-28)27-24(20(5)6)13-10-14-25(27)21(7)8;1-7(2)25-10-5-4-9(6-8(10)3)23-17(24)11-12(18)14(20)16(22)15(21)13(11)19;;;/h9-14,18-21H,15-16H2,1-8H3;3-7H,1-2H3,(H,23,24);2*1H;/q;;;;+2/p-2
InChIKeyXOFWGECEXOWWQY-UHFFFAOYSA-L
XLogP12.64
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500919.87
LogP ≤ 512.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ylidene]-dichloro-[[5-[(2,3,4,5,6-pentafluorobenzoyl)amino]-2-propan-2-yloxyphenyl]methylidene]ruthenium?
The IUPAC name of [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ylidene]-dichloro-[[5-[(2,3,4,5,6-pentafluorobenzoyl)amino]-2-propan-2-yloxyphenyl]methylidene]ruthenium (CID 117065330) is [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ylidene]-dichloro-[[5-[(2,3,4,5,6-pentafluorobenzoyl)amino]-2-propan-2-yloxyphenyl]methylidene]ruthenium.
What is the SMILES notation for [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ylidene]-dichloro-[[5-[(2,3,4,5,6-pentafluorobenzoyl)amino]-2-propan-2-yloxyphenyl]methylidene]ruthenium?
The canonical SMILES for [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ylidene]-dichloro-[[5-[(2,3,4,5,6-pentafluorobenzoyl)amino]-2-propan-2-yloxyphenyl]methylidene]ruthenium is CC(C)Oc1ccc(NC(=O)c2c(F)c(F)c(F)c(F)c2F)cc1C=[Ru](Cl)(Cl)=C1N(c2c(C(C)C)cccc2C(C)C)CCN1c1c(C(C)C)cccc1C(C)C.
What is the InChIKey of [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ylidene]-dichloro-[[5-[(2,3,4,5,6-pentafluorobenzoyl)amino]-2-propan-2-yloxyphenyl]methylidene]ruthenium?
The InChIKey is XOFWGECEXOWWQY-UHFFFAOYSA-L. The full InChI is InChI=1S/C27H38N2.C17H12F5NO2.2ClH.Ru/c1-18(2)22-11-9-12-23(19(3)4)26(22)28-15-16-29(17-28)27-24(20(5)6)13-10-14-25(27)21(7)8;1-7(2)25-10-5-4-9(6-8(10)3)23-17(24)11-12(18)14(20)16(22)15(21)13(11)19;;;/h9-14,18-21H,15-16H2,1-8H3;3-7H,1-2H3,(H,23,24);2*1H;/q;;;;+2/p-2.
What are the key properties of [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ylidene]-dichloro-[[5-[(2,3,4,5,6-pentafluorobenzoyl)amino]-2-propan-2-yloxyphenyl]methylidene]ruthenium?
[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ylidene]-dichloro-[[5-[(2,3,4,5,6-pentafluorobenzoyl)amino]-2-propan-2-yloxyphenyl]methylidene]ruthenium has a molecular weight of 919.87 g/mol, XLogP of 12.64, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ylidene]-dichloro-[[5-[(2,3,4,5,6-pentafluorobenzoyl)amino]-2-propan-2-yloxyphenyl]methylidene]ruthenium is sourced from PubChem (CID 117065330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).