1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dihydro-2H-imidazol-1-ium-2-ide;dichloro-[[2-[(2-ethoxy-2-oxoethylidene)amino]phenyl]methylidene]ruthenium

C38H49Cl2N3O2Ru — CID 167994815

IUPAC1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dihydro-2H-imidazol-1-ium-2-ide;dichloro-[[2-[(2-ethoxy-2-oxoethylidene)amino]phenyl]methylidene]ruthenium
SMILESCC(C)c1cccc(C(C)C)c1N1[C-]=[N+](c2c(C(C)C)cccc2C(C)C)CC1.CCOC(=O)/C=N/c1ccccc1C=[Ru](Cl)Cl
InChIInChI=1S/C27H38N2.C11H11NO2.2ClH.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;1-3-14-11(13)8-12-10-7-5-4-6-9(10)2;;;/h9-14,18-21H,15-16H2,1-8H3;2,4-8H,3H2,1H3;2*1H;/q;;;;+2/p-2/b;12-8+;;;
InChIKeyIJGFNGZGRUSZKX-KOGHOFPXSA-L
MW751.80 g/mol
LogP10.28
Rot. Bonds10

About 1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dihydro-2H-imidazol-1-ium-2-ide;dichloro-[[2-[(2-ethoxy-2-oxoethylidene)amino]phenyl]methylidene]ruthenium

1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dihydro-2H-imidazol-1-ium-2-ide;dichloro-[[2-[(2-ethoxy-2-oxoethylidene)amino]phenyl]methylidene]ruthenium (PubChem CID 167994815) has the molecular formula C38H49Cl2N3O2Ru and a molecular weight of 751.80 g/mol. Its IUPAC name is 1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dihydro-2H-imidazol-1-ium-2-ide;dichloro-[[2-[(2-ethoxy-2-oxoethylidene)amino]phenyl]methylidene]ruthenium.

Molecular Properties

Compound Name1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dihydro-2H-imidazol-1-ium-2-ide;dichloro-[[2-[(2-ethoxy-2-oxoethylidene)amino]phenyl]methylidene]ruthenium
PubChem CID167994815
Molecular FormulaC38H49Cl2N3O2Ru
Molecular Weight751.80 g/mol
Exact Mass751.22
IUPAC Name1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dihydro-2H-imidazol-1-ium-2-ide;dichloro-[[2-[(2-ethoxy-2-oxoethylidene)amino]phenyl]methylidene]ruthenium
SMILESCC(C)c1cccc(C(C)C)c1N1[C-]=[N+](c2c(C(C)C)cccc2C(C)C)CC1.CCOC(=O)/C=N/c1ccccc1C=[Ru](Cl)Cl
InChIInChI=1S/C27H38N2.C11H11NO2.2ClH.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;1-3-14-11(13)8-12-10-7-5-4-6-9(10)2;;;/h9-14,18-21H,15-16H2,1-8H3;2,4-8H,3H2,1H3;2*1H;/q;;;;+2/p-2/b;12-8+;;;
InChIKeyIJGFNGZGRUSZKX-KOGHOFPXSA-L
XLogP10.28
TPSA44.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.80
LogP ≤ 510.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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]-4,5-dihydro-2H-imidazol-1-ium-2-ide;dichloro-[[2-[(2-ethoxy-2-oxoethylidene)amino]phenyl]methylidene]ruthenium?
The IUPAC name of 1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dihydro-2H-imidazol-1-ium-2-ide;dichloro-[[2-[(2-ethoxy-2-oxoethylidene)amino]phenyl]methylidene]ruthenium (CID 167994815) is 1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dihydro-2H-imidazol-1-ium-2-ide;dichloro-[[2-[(2-ethoxy-2-oxoethylidene)amino]phenyl]methylidene]ruthenium.
What is the SMILES notation for 1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dihydro-2H-imidazol-1-ium-2-ide;dichloro-[[2-[(2-ethoxy-2-oxoethylidene)amino]phenyl]methylidene]ruthenium?
The canonical SMILES for 1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dihydro-2H-imidazol-1-ium-2-ide;dichloro-[[2-[(2-ethoxy-2-oxoethylidene)amino]phenyl]methylidene]ruthenium is CC(C)c1cccc(C(C)C)c1N1[C-]=[N+](c2c(C(C)C)cccc2C(C)C)CC1.CCOC(=O)/C=N/c1ccccc1C=[Ru](Cl)Cl.
What is the InChIKey of 1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dihydro-2H-imidazol-1-ium-2-ide;dichloro-[[2-[(2-ethoxy-2-oxoethylidene)amino]phenyl]methylidene]ruthenium?
The InChIKey is IJGFNGZGRUSZKX-KOGHOFPXSA-L. The full InChI is InChI=1S/C27H38N2.C11H11NO2.2ClH.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;1-3-14-11(13)8-12-10-7-5-4-6-9(10)2;;;/h9-14,18-21H,15-16H2,1-8H3;2,4-8H,3H2,1H3;2*1H;/q;;;;+2/p-2/b;12-8+;;;.
What are the key properties of 1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dihydro-2H-imidazol-1-ium-2-ide;dichloro-[[2-[(2-ethoxy-2-oxoethylidene)amino]phenyl]methylidene]ruthenium?
1,3-bis[2,6-di(propan-2-yl)phenyl]-4,5-dihydro-2H-imidazol-1-ium-2-ide;dichloro-[[2-[(2-ethoxy-2-oxoethylidene)amino]phenyl]methylidene]ruthenium has a molecular weight of 751.80 g/mol, XLogP of 10.28, 10 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]-4,5-dihydro-2H-imidazol-1-ium-2-ide;dichloro-[[2-[(2-ethoxy-2-oxoethylidene)amino]phenyl]methylidene]ruthenium is sourced from PubChem (CID 167994815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).