1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ide;dichloro-[[2-ethyl-4-(1-methylpyridin-1-ium-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-8-yl]methylidene]ruthenium;hexafluorophosphate

C45H58Cl2F6N4O2PRu- — CID 160806646

IUPAC1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ide;dichloro-[[2-ethyl-4-(1-methylpyridin-1-ium-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-8-yl]methylidene]ruthenium;hexafluorophosphate
SMILESCC(C)c1cccc(C(C)C)c1N1[CH-]N(c2c(C(C)C)cccc2C(C)C)CC1.CCC1CN(C(=O)c2cc[n+](C)cc2)c2cccc(C=[Ru](Cl)Cl)c2O1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C27H39N2.C18H19N2O2.2ClH.F6P.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;1-4-15-12-20(16-7-5-6-13(2)17(16)22-15)18(21)14-8-10-19(3)11-9-14;;;1-7(2,3,4,5)6;/h9-14,17-21H,15-16H2,1-8H3;2,5-11,15H,4,12H2,1,3H3;2*1H;;/q-1;+1;;;-1;+2/p-2
InChIKeyJQSQQSLTSSCDAS-UHFFFAOYSA-L
MW1003.92 g/mol
LogP14.41
Rot. Bonds9

About 1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ide;dichloro-[[2-ethyl-4-(1-methylpyridin-1-ium-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-8-yl]methylidene]ruthenium;hexafluorophosphate

1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ide;dichloro-[[2-ethyl-4-(1-methylpyridin-1-ium-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-8-yl]methylidene]ruthenium;hexafluorophosphate (PubChem CID 160806646) has the molecular formula C45H58Cl2F6N4O2PRu- and a molecular weight of 1003.92 g/mol. Its IUPAC name is 1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ide;dichloro-[[2-ethyl-4-(1-methylpyridin-1-ium-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-8-yl]methylidene]ruthenium;hexafluorophosphate.

Molecular Properties

Compound Name1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ide;dichloro-[[2-ethyl-4-(1-methylpyridin-1-ium-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-8-yl]methylidene]ruthenium;hexafluorophosphate
PubChem CID160806646
Molecular FormulaC45H58Cl2F6N4O2PRu-
Molecular Weight1003.92 g/mol
Exact Mass1003.26
IUPAC Name1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ide;dichloro-[[2-ethyl-4-(1-methylpyridin-1-ium-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-8-yl]methylidene]ruthenium;hexafluorophosphate
SMILESCC(C)c1cccc(C(C)C)c1N1[CH-]N(c2c(C(C)C)cccc2C(C)C)CC1.CCC1CN(C(=O)c2cc[n+](C)cc2)c2cccc(C=[Ru](Cl)Cl)c2O1.F[P-](F)(F)(F)(F)F
InChIInChI=1S/C27H39N2.C18H19N2O2.2ClH.F6P.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;1-4-15-12-20(16-7-5-6-13(2)17(16)22-15)18(21)14-8-10-19(3)11-9-14;;;1-7(2,3,4,5)6;/h9-14,17-21H,15-16H2,1-8H3;2,5-11,15H,4,12H2,1,3H3;2*1H;;/q-1;+1;;;-1;+2/p-2
InChIKeyJQSQQSLTSSCDAS-UHFFFAOYSA-L
XLogP14.41
TPSA39.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001003.92
LogP ≤ 514.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', '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-ide;dichloro-[[2-ethyl-4-(1-methylpyridin-1-ium-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-8-yl]methylidene]ruthenium;hexafluorophosphate?
The IUPAC name of 1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ide;dichloro-[[2-ethyl-4-(1-methylpyridin-1-ium-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-8-yl]methylidene]ruthenium;hexafluorophosphate (CID 160806646) is 1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ide;dichloro-[[2-ethyl-4-(1-methylpyridin-1-ium-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-8-yl]methylidene]ruthenium;hexafluorophosphate.
What is the SMILES notation for 1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ide;dichloro-[[2-ethyl-4-(1-methylpyridin-1-ium-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-8-yl]methylidene]ruthenium;hexafluorophosphate?
The canonical SMILES for 1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ide;dichloro-[[2-ethyl-4-(1-methylpyridin-1-ium-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-8-yl]methylidene]ruthenium;hexafluorophosphate is CC(C)c1cccc(C(C)C)c1N1[CH-]N(c2c(C(C)C)cccc2C(C)C)CC1.CCC1CN(C(=O)c2cc[n+](C)cc2)c2cccc(C=[Ru](Cl)Cl)c2O1.F[P-](F)(F)(F)(F)F.
What is the InChIKey of 1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ide;dichloro-[[2-ethyl-4-(1-methylpyridin-1-ium-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-8-yl]methylidene]ruthenium;hexafluorophosphate?
The InChIKey is JQSQQSLTSSCDAS-UHFFFAOYSA-L. The full InChI is InChI=1S/C27H39N2.C18H19N2O2.2ClH.F6P.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;1-4-15-12-20(16-7-5-6-13(2)17(16)22-15)18(21)14-8-10-19(3)11-9-14;;;1-7(2,3,4,5)6;/h9-14,17-21H,15-16H2,1-8H3;2,5-11,15H,4,12H2,1,3H3;2*1H;;/q-1;+1;;;-1;+2/p-2.
What are the key properties of 1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ide;dichloro-[[2-ethyl-4-(1-methylpyridin-1-ium-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-8-yl]methylidene]ruthenium;hexafluorophosphate?
1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ide;dichloro-[[2-ethyl-4-(1-methylpyridin-1-ium-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-8-yl]methylidene]ruthenium;hexafluorophosphate has a molecular weight of 1003.92 g/mol, XLogP of 14.41, 9 rotatable bonds, 0 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-ide;dichloro-[[2-ethyl-4-(1-methylpyridin-1-ium-4-carbonyl)-2,3-dihydro-1,4-benzoxazin-8-yl]methylidene]ruthenium;hexafluorophosphate is sourced from PubChem (CID 160806646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).