(4-benzoyl-2-ethyl-2,3-dihydro-1,4-benzoxazin-8-yl)methylidene-dichlororuthenium;1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ide

C45H56Cl2N3O2Ru- — CID 140613131

IUPAC(4-benzoyl-2-ethyl-2,3-dihydro-1,4-benzoxazin-8-yl)methylidene-dichlororuthenium;1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ide
SMILESCC(C)c1cccc(C(C)C)c1N1[CH-]N(c2c(C(C)C)cccc2C(C)C)CC1.CCC1CN(C(=O)c2ccccc2)c2cccc(C=[Ru](Cl)Cl)c2O1
InChIInChI=1S/C27H39N2.C18H17NO2.2ClH.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;1-3-15-12-19(18(20)14-9-5-4-6-10-14)16-11-7-8-13(2)17(16)21-15;;;/h9-14,17-21H,15-16H2,1-8H3;2,4-11,15H,3,12H2,1H3;2*1H;/q-1;;;;+2/p-2
InChIKeyMSDQDGIYKHHOSL-UHFFFAOYSA-L
MW842.94 g/mol
LogP12.21
Rot. Bonds9

About (4-benzoyl-2-ethyl-2,3-dihydro-1,4-benzoxazin-8-yl)methylidene-dichlororuthenium;1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ide

(4-benzoyl-2-ethyl-2,3-dihydro-1,4-benzoxazin-8-yl)methylidene-dichlororuthenium;1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ide (PubChem CID 140613131) has the molecular formula C45H56Cl2N3O2Ru- and a molecular weight of 842.94 g/mol. Its IUPAC name is (4-benzoyl-2-ethyl-2,3-dihydro-1,4-benzoxazin-8-yl)methylidene-dichlororuthenium;1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ide.

Molecular Properties

Compound Name(4-benzoyl-2-ethyl-2,3-dihydro-1,4-benzoxazin-8-yl)methylidene-dichlororuthenium;1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ide
PubChem CID140613131
Molecular FormulaC45H56Cl2N3O2Ru-
Molecular Weight842.94 g/mol
Exact Mass842.28
IUPAC Name(4-benzoyl-2-ethyl-2,3-dihydro-1,4-benzoxazin-8-yl)methylidene-dichlororuthenium;1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ide
SMILESCC(C)c1cccc(C(C)C)c1N1[CH-]N(c2c(C(C)C)cccc2C(C)C)CC1.CCC1CN(C(=O)c2ccccc2)c2cccc(C=[Ru](Cl)Cl)c2O1
InChIInChI=1S/C27H39N2.C18H17NO2.2ClH.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;1-3-15-12-19(18(20)14-9-5-4-6-10-14)16-11-7-8-13(2)17(16)21-15;;;/h9-14,17-21H,15-16H2,1-8H3;2,4-11,15H,3,12H2,1H3;2*1H;/q-1;;;;+2/p-2
InChIKeyMSDQDGIYKHHOSL-UHFFFAOYSA-L
XLogP12.21
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500842.94
LogP ≤ 512.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-benzoyl-2-ethyl-2,3-dihydro-1,4-benzoxazin-8-yl)methylidene-dichlororuthenium;1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ide?
The IUPAC name of (4-benzoyl-2-ethyl-2,3-dihydro-1,4-benzoxazin-8-yl)methylidene-dichlororuthenium;1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ide (CID 140613131) is (4-benzoyl-2-ethyl-2,3-dihydro-1,4-benzoxazin-8-yl)methylidene-dichlororuthenium;1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ide.
What is the SMILES notation for (4-benzoyl-2-ethyl-2,3-dihydro-1,4-benzoxazin-8-yl)methylidene-dichlororuthenium;1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ide?
The canonical SMILES for (4-benzoyl-2-ethyl-2,3-dihydro-1,4-benzoxazin-8-yl)methylidene-dichlororuthenium;1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ide is CC(C)c1cccc(C(C)C)c1N1[CH-]N(c2c(C(C)C)cccc2C(C)C)CC1.CCC1CN(C(=O)c2ccccc2)c2cccc(C=[Ru](Cl)Cl)c2O1.
What is the InChIKey of (4-benzoyl-2-ethyl-2,3-dihydro-1,4-benzoxazin-8-yl)methylidene-dichlororuthenium;1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ide?
The InChIKey is MSDQDGIYKHHOSL-UHFFFAOYSA-L. The full InChI is InChI=1S/C27H39N2.C18H17NO2.2ClH.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;1-3-15-12-19(18(20)14-9-5-4-6-10-14)16-11-7-8-13(2)17(16)21-15;;;/h9-14,17-21H,15-16H2,1-8H3;2,4-11,15H,3,12H2,1H3;2*1H;/q-1;;;;+2/p-2.
What are the key properties of (4-benzoyl-2-ethyl-2,3-dihydro-1,4-benzoxazin-8-yl)methylidene-dichlororuthenium;1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ide?
(4-benzoyl-2-ethyl-2,3-dihydro-1,4-benzoxazin-8-yl)methylidene-dichlororuthenium;1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ide has a molecular weight of 842.94 g/mol, XLogP of 12.21, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzoyl-2-ethyl-2,3-dihydro-1,4-benzoxazin-8-yl)methylidene-dichlororuthenium;1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ide is sourced from PubChem (CID 140613131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).