[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ylidene]-dichloro-[[2-methyl-3-oxo-4-(2,3,4,5,6-pentafluorobenzoyl)-1,4-benzoxazin-8-yl]methylidene]ruthenium

C44H46Cl2F5N3O3Ru — CID 140826151

IUPAC[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ylidene]-dichloro-[[2-methyl-3-oxo-4-(2,3,4,5,6-pentafluorobenzoyl)-1,4-benzoxazin-8-yl]methylidene]ruthenium
SMILESCC1Oc2c(C=[Ru](Cl)(Cl)=C3N(c4c(C(C)C)cccc4C(C)C)CCN3c3c(C(C)C)cccc3C(C)C)cccc2N(C(=O)c2c(F)c(F)c(F)c(F)c2F)C1=O
InChIInChI=1S/C27H38N2.C17H8F5NO3.2ClH.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;1-6-4-3-5-8-15(6)26-7(2)16(24)23(8)17(25)9-10(18)12(20)14(22)13(21)11(9)19;;;/h9-14,18-21H,15-16H2,1-8H3;1,3-5,7H,2H3;2*1H;/q;;;;+2/p-2
InChIKeyFCJPHQVFFWYAAO-UHFFFAOYSA-L
MW931.84 g/mol
LogP11.56
Rot. Bonds8

About [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ylidene]-dichloro-[[2-methyl-3-oxo-4-(2,3,4,5,6-pentafluorobenzoyl)-1,4-benzoxazin-8-yl]methylidene]ruthenium

[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ylidene]-dichloro-[[2-methyl-3-oxo-4-(2,3,4,5,6-pentafluorobenzoyl)-1,4-benzoxazin-8-yl]methylidene]ruthenium (PubChem CID 140826151) has the molecular formula C44H46Cl2F5N3O3Ru and a molecular weight of 931.84 g/mol. Its IUPAC name is [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ylidene]-dichloro-[[2-methyl-3-oxo-4-(2,3,4,5,6-pentafluorobenzoyl)-1,4-benzoxazin-8-yl]methylidene]ruthenium.

Molecular Properties

Compound Name[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ylidene]-dichloro-[[2-methyl-3-oxo-4-(2,3,4,5,6-pentafluorobenzoyl)-1,4-benzoxazin-8-yl]methylidene]ruthenium
PubChem CID140826151
Molecular FormulaC44H46Cl2F5N3O3Ru
Molecular Weight931.84 g/mol
Exact Mass931.19
IUPAC Name[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ylidene]-dichloro-[[2-methyl-3-oxo-4-(2,3,4,5,6-pentafluorobenzoyl)-1,4-benzoxazin-8-yl]methylidene]ruthenium
SMILESCC1Oc2c(C=[Ru](Cl)(Cl)=C3N(c4c(C(C)C)cccc4C(C)C)CCN3c3c(C(C)C)cccc3C(C)C)cccc2N(C(=O)c2c(F)c(F)c(F)c(F)c2F)C1=O
InChIInChI=1S/C27H38N2.C17H8F5NO3.2ClH.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;1-6-4-3-5-8-15(6)26-7(2)16(24)23(8)17(25)9-10(18)12(20)14(22)13(21)11(9)19;;;/h9-14,18-21H,15-16H2,1-8H3;1,3-5,7H,2H3;2*1H;/q;;;;+2/p-2
InChIKeyFCJPHQVFFWYAAO-UHFFFAOYSA-L
XLogP11.56
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500931.84
LogP ≤ 511.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', '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-[[2-methyl-3-oxo-4-(2,3,4,5,6-pentafluorobenzoyl)-1,4-benzoxazin-8-yl]methylidene]ruthenium?
The IUPAC name of [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ylidene]-dichloro-[[2-methyl-3-oxo-4-(2,3,4,5,6-pentafluorobenzoyl)-1,4-benzoxazin-8-yl]methylidene]ruthenium (CID 140826151) is [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ylidene]-dichloro-[[2-methyl-3-oxo-4-(2,3,4,5,6-pentafluorobenzoyl)-1,4-benzoxazin-8-yl]methylidene]ruthenium.
What is the SMILES notation for [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ylidene]-dichloro-[[2-methyl-3-oxo-4-(2,3,4,5,6-pentafluorobenzoyl)-1,4-benzoxazin-8-yl]methylidene]ruthenium?
The canonical SMILES for [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ylidene]-dichloro-[[2-methyl-3-oxo-4-(2,3,4,5,6-pentafluorobenzoyl)-1,4-benzoxazin-8-yl]methylidene]ruthenium is CC1Oc2c(C=[Ru](Cl)(Cl)=C3N(c4c(C(C)C)cccc4C(C)C)CCN3c3c(C(C)C)cccc3C(C)C)cccc2N(C(=O)c2c(F)c(F)c(F)c(F)c2F)C1=O.
What is the InChIKey of [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ylidene]-dichloro-[[2-methyl-3-oxo-4-(2,3,4,5,6-pentafluorobenzoyl)-1,4-benzoxazin-8-yl]methylidene]ruthenium?
The InChIKey is FCJPHQVFFWYAAO-UHFFFAOYSA-L. The full InChI is InChI=1S/C27H38N2.C17H8F5NO3.2ClH.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;1-6-4-3-5-8-15(6)26-7(2)16(24)23(8)17(25)9-10(18)12(20)14(22)13(21)11(9)19;;;/h9-14,18-21H,15-16H2,1-8H3;1,3-5,7H,2H3;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-[[2-methyl-3-oxo-4-(2,3,4,5,6-pentafluorobenzoyl)-1,4-benzoxazin-8-yl]methylidene]ruthenium?
[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ylidene]-dichloro-[[2-methyl-3-oxo-4-(2,3,4,5,6-pentafluorobenzoyl)-1,4-benzoxazin-8-yl]methylidene]ruthenium has a molecular weight of 931.84 g/mol, XLogP of 11.56, 8 rotatable bonds, 0 hydrogen bond donors, and 5 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-[[2-methyl-3-oxo-4-(2,3,4,5,6-pentafluorobenzoyl)-1,4-benzoxazin-8-yl]methylidene]ruthenium is sourced from PubChem (CID 140826151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).