benzylidene(dichloro)ruthenium;carbanide;(4R,5R)-1-[(6R)-3,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-3-[(1R,5R)-2,5-di(propan-2-yl)cyclohex-2-en-1-yl]-4,5-diphenylimidazolidin-2-ide

C47H62Cl2N2Ru-2 — CID 59216842

IUPACbenzylidene(dichloro)ruthenium;carbanide;(4R,5R)-1-[(6R)-3,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-3-[(1R,5R)-2,5-di(propan-2-yl)cyclohex-2-en-1-yl]-4,5-diphenylimidazolidin-2-ide
SMILESCC(C)C1=CC[C@H](C(C)C)C(N2[CH-]N([C@@H]3C[C@H](C(C)C)CC=C3C(C)C)[C@H](c3ccccc3)[C@H]2c2ccccc2)=C1.Cl[Ru](Cl)=Cc1ccccc1.[CH3-]
InChIInChI=1S/C39H53N2.C7H6.CH3.2ClH.Ru/c1-26(2)32-19-21-34(28(5)6)36(23-32)40-25-41(37-24-33(27(3)4)20-22-35(37)29(7)8)39(31-17-13-10-14-18-31)38(40)30-15-11-9-12-16-30;1-7-5-3-2-4-6-7;;;;/h9-19,22-23,25-29,33-34,37-39H,20-21,24H2,1-8H3;1-6H;1H3;2*1H;/q-1;;-1;;;+2/p-2/t33-,34-,37-,38-,39-;;;;;/m1...../s1
InChIKeyNDAHRVVJYSMQOE-UJMFLGIGSA-L
MW827.00 g/mol
LogP13.58
Rot. Bonds9

About benzylidene(dichloro)ruthenium;carbanide;(4R,5R)-1-[(6R)-3,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-3-[(1R,5R)-2,5-di(propan-2-yl)cyclohex-2-en-1-yl]-4,5-diphenylimidazolidin-2-ide

benzylidene(dichloro)ruthenium;carbanide;(4R,5R)-1-[(6R)-3,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-3-[(1R,5R)-2,5-di(propan-2-yl)cyclohex-2-en-1-yl]-4,5-diphenylimidazolidin-2-ide (PubChem CID 59216842) has the molecular formula C47H62Cl2N2Ru-2 and a molecular weight of 827.00 g/mol. Its IUPAC name is benzylidene(dichloro)ruthenium;carbanide;(4R,5R)-1-[(6R)-3,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-3-[(1R,5R)-2,5-di(propan-2-yl)cyclohex-2-en-1-yl]-4,5-diphenylimidazolidin-2-ide.

Molecular Properties

Compound Namebenzylidene(dichloro)ruthenium;carbanide;(4R,5R)-1-[(6R)-3,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-3-[(1R,5R)-2,5-di(propan-2-yl)cyclohex-2-en-1-yl]-4,5-diphenylimidazolidin-2-ide
PubChem CID59216842
Molecular FormulaC47H62Cl2N2Ru-2
Molecular Weight827.00 g/mol
Exact Mass826.33
IUPAC Namebenzylidene(dichloro)ruthenium;carbanide;(4R,5R)-1-[(6R)-3,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-3-[(1R,5R)-2,5-di(propan-2-yl)cyclohex-2-en-1-yl]-4,5-diphenylimidazolidin-2-ide
SMILESCC(C)C1=CC[C@H](C(C)C)C(N2[CH-]N([C@@H]3C[C@H](C(C)C)CC=C3C(C)C)[C@H](c3ccccc3)[C@H]2c2ccccc2)=C1.Cl[Ru](Cl)=Cc1ccccc1.[CH3-]
InChIInChI=1S/C39H53N2.C7H6.CH3.2ClH.Ru/c1-26(2)32-19-21-34(28(5)6)36(23-32)40-25-41(37-24-33(27(3)4)20-22-35(37)29(7)8)39(31-17-13-10-14-18-31)38(40)30-15-11-9-12-16-30;1-7-5-3-2-4-6-7;;;;/h9-19,22-23,25-29,33-34,37-39H,20-21,24H2,1-8H3;1-6H;1H3;2*1H;/q-1;;-1;;;+2/p-2/t33-,34-,37-,38-,39-;;;;;/m1...../s1
InChIKeyNDAHRVVJYSMQOE-UJMFLGIGSA-L
XLogP13.58
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.00
LogP ≤ 513.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

benzylidene(dichloro)ruthenium;(4R,5R)-1-[(5R)-2,5-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-3-[(6R)-3,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-4,5-diphenylimidazolidin-2-ide;tricyclohexylphosphanium
CID 59047492
benzylidene(dichloro)ruthenium;carbanide;4,5-diphenyl-1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide
CID 21029729
benzylidene(dichloro)ruthenium;1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ide;carbanide
CID 59365574
CID 15940426
CID 15940426
benzylidene(dichloro)ruthenium;1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;methane;tricyclohexylphosphanium
CID 161205755
tetrakis(benzylidene(dichloro)ruthenium);bis(1,3-bis(4-methoxy-2,6-dimethylphenyl)-2H-imidazol-2-ide);bis(1,3-bis(4-methoxy-2,6-dimethylphenyl)imidazolidin-2-ide);bis(1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide);bis(1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide)
CID 165091824
benzylidene(dichloro)ruthenium;1,3-dichloro-2H-imidazol-2-ide;1,3-dicyclohexyl-2H-imidazol-2-ide
CID 58984075
tris(acetonitrile);tris(benzylidene(dichloro)ruthenium);1-[(6S)-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-3-[(6R)-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]imidazolidin-2-ide;1-[(6R)-6-methyl-2-propan-2-ylcyclohexa-1,3-dien-1-yl]-3-[(6S)-6-methyl-2-propan-2-ylcyclohexa-1,3-dien-1-yl]imidazolidin-2-ide;1-[(6R)-2,4,6-trimethylcyclohexa-1,3-dien-1-yl]-3-[(6S)-2,4,6-trimethylcyclohexa-1,3-dien-1-yl]imidazolidin-2-ide
CID 160509335
2-phenyl-1,4-di(propan-2-yl)pyrrolidine
CID 58778539
bis(benzylidene(dichloro)ruthenium);1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide;carbanide;dichloro-[(2-propan-2-yloxoniophenyl)methylidene]ruthenium
CID 160554229
benzylidene(dichloro)ruthenium;1,3-dipropylimidazolidin-2-ide;tricyclohexylphosphanium
CID 58905757
benzylidene(dichloro)ruthenium;carbanide;tricyclohexylphosphanium
CID 22899065

Frequently Asked Questions

What is the IUPAC name of benzylidene(dichloro)ruthenium;carbanide;(4R,5R)-1-[(6R)-3,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-3-[(1R,5R)-2,5-di(propan-2-yl)cyclohex-2-en-1-yl]-4,5-diphenylimidazolidin-2-ide?
The IUPAC name of benzylidene(dichloro)ruthenium;carbanide;(4R,5R)-1-[(6R)-3,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-3-[(1R,5R)-2,5-di(propan-2-yl)cyclohex-2-en-1-yl]-4,5-diphenylimidazolidin-2-ide (CID 59216842) is benzylidene(dichloro)ruthenium;carbanide;(4R,5R)-1-[(6R)-3,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-3-[(1R,5R)-2,5-di(propan-2-yl)cyclohex-2-en-1-yl]-4,5-diphenylimidazolidin-2-ide.
What is the SMILES notation for benzylidene(dichloro)ruthenium;carbanide;(4R,5R)-1-[(6R)-3,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-3-[(1R,5R)-2,5-di(propan-2-yl)cyclohex-2-en-1-yl]-4,5-diphenylimidazolidin-2-ide?
The canonical SMILES for benzylidene(dichloro)ruthenium;carbanide;(4R,5R)-1-[(6R)-3,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-3-[(1R,5R)-2,5-di(propan-2-yl)cyclohex-2-en-1-yl]-4,5-diphenylimidazolidin-2-ide is CC(C)C1=CC[C@H](C(C)C)C(N2[CH-]N([C@@H]3C[C@H](C(C)C)CC=C3C(C)C)[C@H](c3ccccc3)[C@H]2c2ccccc2)=C1.Cl[Ru](Cl)=Cc1ccccc1.[CH3-].
What is the InChIKey of benzylidene(dichloro)ruthenium;carbanide;(4R,5R)-1-[(6R)-3,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-3-[(1R,5R)-2,5-di(propan-2-yl)cyclohex-2-en-1-yl]-4,5-diphenylimidazolidin-2-ide?
The InChIKey is NDAHRVVJYSMQOE-UJMFLGIGSA-L. The full InChI is InChI=1S/C39H53N2.C7H6.CH3.2ClH.Ru/c1-26(2)32-19-21-34(28(5)6)36(23-32)40-25-41(37-24-33(27(3)4)20-22-35(37)29(7)8)39(31-17-13-10-14-18-31)38(40)30-15-11-9-12-16-30;1-7-5-3-2-4-6-7;;;;/h9-19,22-23,25-29,33-34,37-39H,20-21,24H2,1-8H3;1-6H;1H3;2*1H;/q-1;;-1;;;+2/p-2/t33-,34-,37-,38-,39-;;;;;/m1...../s1.
What are the key properties of benzylidene(dichloro)ruthenium;carbanide;(4R,5R)-1-[(6R)-3,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-3-[(1R,5R)-2,5-di(propan-2-yl)cyclohex-2-en-1-yl]-4,5-diphenylimidazolidin-2-ide?
benzylidene(dichloro)ruthenium;carbanide;(4R,5R)-1-[(6R)-3,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-3-[(1R,5R)-2,5-di(propan-2-yl)cyclohex-2-en-1-yl]-4,5-diphenylimidazolidin-2-ide has a molecular weight of 827.00 g/mol, XLogP of 13.58, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzylidene(dichloro)ruthenium;carbanide;(4R,5R)-1-[(6R)-3,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]-3-[(1R,5R)-2,5-di(propan-2-yl)cyclohex-2-en-1-yl]-4,5-diphenylimidazolidin-2-ide is sourced from PubChem (CID 59216842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).