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

C64H91Cl2N2PRu — CID 59047492

IUPACbenzylidene(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
SMILESC1CCC([PH+](C2CCCCC2)C2CCCCC2)CC1.CC(C)C1=CC[C@H](C(C)C)C(N2[CH-]N(C3=C(C(C)C)C=C[C@@H](C(C)C)C3)[C@H](c3ccccc3)[C@H]2c2ccccc2)=C1.Cl[Ru](Cl)=Cc1ccccc1
InChIInChI=1S/C39H51N2.C18H33P.C7H6.2ClH.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;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-7-5-3-2-4-6-7;;;/h9-21,24-29,32,35,38-39H,22-23H2,1-8H3;16-18H,1-15H2;1-6H;2*1H;/q-1;;;;;+2/p-1/t32-,35-,38-,39-;;;;;/m1...../s1
InChIKeyFSBNRIOTVUNFLD-FYKXMAMGSA-M
MW1091.40 g/mol
LogP19.45
Rot. Bonds12

About 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

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 (PubChem CID 59047492) has the molecular formula C64H91Cl2N2PRu and a molecular weight of 1091.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzylidene(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
PubChem CID59047492
Molecular FormulaC64H91Cl2N2PRu
Molecular Weight1091.40 g/mol
Exact Mass1090.53
IUPAC Namebenzylidene(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
SMILESC1CCC([PH+](C2CCCCC2)C2CCCCC2)CC1.CC(C)C1=CC[C@H](C(C)C)C(N2[CH-]N(C3=C(C(C)C)C=C[C@@H](C(C)C)C3)[C@H](c3ccccc3)[C@H]2c2ccccc2)=C1.Cl[Ru](Cl)=Cc1ccccc1
InChIInChI=1S/C39H51N2.C18H33P.C7H6.2ClH.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;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-7-5-3-2-4-6-7;;;/h9-21,24-29,32,35,38-39H,22-23H2,1-8H3;16-18H,1-15H2;1-6H;2*1H;/q-1;;;;;+2/p-1/t32-,35-,38-,39-;;;;;/m1...../s1
InChIKeyFSBNRIOTVUNFLD-FYKXMAMGSA-M
XLogP19.45
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001091.40
LogP ≤ 519.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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
benzylidene(dichloro)ruthenium;carbanide;tricyclohexylphosphanium
CID 22899065
benzylidene(dichloro)ruthenium;1,3-dipropylimidazolidin-2-ide;tricyclohexylphosphanium
CID 58905757
benzylidene(dichloro)ruthenium;1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;methane;tricyclohexylphosphanium
CID 161205755
benzylidene(dichloro)ruthenium;bis(dicyclohexyl-(1,1-dimethylpiperidin-1-ium-4-yl)phosphanium)
CID 20682587
benzylidene(dichloro)ruthenium;2-methanidyl-1,3-bis(2,4,6-trimethylphenyl)imidazolidine;tricyclohexylphosphanium
CID 59130198
benzylidene(dichloro)ruthenium;carbanide;4,5-diphenyl-1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide
CID 21029729
CID 15940426
CID 15940426
benzylidene(dichloro)ruthenium;4,5-dimethyl-3-[(1R,4S)-2,4,6-trimethylcyclohex-2-en-1-yl]-2H-1,3-thiazol-2-ide;tricyclohexylphosphanium
CID 59364894
benzylidene-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-dichlororuthenium;benzylidene(dichloro)ruthenium;tris(tricyclohexylphosphanium)
CID 162127718
benzylidene(dichloro)ruthenium;1,3-bis(2,4,6-trimethylphenyl)-3a,4,5,6,7,7a-hexahydro-2H-benzimidazol-2-ide;carbanide
CID 21029728
benzylidene(dichloro)ruthenium;2,5-bis(2,4,6-trimethylphenyl)pyrrolidin-1-ide;tricyclohexylphosphanium
CID 59656595

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C1CCC([PH+](C2CCCCC2)C2CCCCC2)CC1.CC(C)C1=CC[C@H](C(C)C)C(N2[CH-]N(C3=C(C(C)C)C=C[C@@H](C(C)C)C3)[C@H](c3ccccc3)[C@H]2c2ccccc2)=C1.Cl[Ru](Cl)=Cc1ccccc1.
What is the InChIKey of 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?
The InChIKey is FSBNRIOTVUNFLD-FYKXMAMGSA-M. The full InChI is InChI=1S/C39H51N2.C18H33P.C7H6.2ClH.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;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-7-5-3-2-4-6-7;;;/h9-21,24-29,32,35,38-39H,22-23H2,1-8H3;16-18H,1-15H2;1-6H;2*1H;/q-1;;;;;+2/p-1/t32-,35-,38-,39-;;;;;/m1...../s1.
What are the key properties of 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?
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 has a molecular weight of 1091.40 g/mol, XLogP of 19.45, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59047492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).