benzylidene(dichloro)ruthenium;bis(1,3-bis(3,5-ditert-butylphenyl)-2H-imidazol-2-ide);dichloro-[(3-phenyl-2-propan-2-yloxoniophenyl)methylidene]ruthenium;1-ethenyl-3-phenyl-2-propan-2-yloxybenzene;tricyclohexylphosphanium

C120H165Cl4N4O2PRu2 — CID 158641702

IUPACbenzylidene(dichloro)ruthenium;bis(1,3-bis(3,5-ditert-butylphenyl)-2H-imidazol-2-ide);dichloro-[(3-phenyl-2-propan-2-yloxoniophenyl)methylidene]ruthenium;1-ethenyl-3-phenyl-2-propan-2-yloxybenzene;tricyclohexylphosphanium
SMILESC1CCC([PH+](C2CCCCC2)C2CCCCC2)CC1.C=Cc1cccc(-c2ccccc2)c1OC(C)C.CC(C)(C)c1cc(N2C=CN(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)[CH-]2)cc(C(C)(C)C)c1.CC(C)(C)c1cc(N2C=CN(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)[CH-]2)cc(C(C)(C)C)c1.CC(C)[OH+]c1c(C=[Ru](Cl)Cl)cccc1-c1ccccc1.Cl[Ru](Cl)=Cc1ccccc1
InChIInChI=1S/2C31H45N2.C18H33P.C17H18O.C16H16O.C7H6.4ClH.2Ru/c2*1-28(2,3)22-15-23(29(4,5)6)18-26(17-22)32-13-14-33(21-32)27-19-24(30(7,8)9)16-25(20-27)31(10,11)12;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-14-11-8-12-16(17(14)18-13(2)3)15-9-6-5-7-10-15;1-12(2)17-16-13(3)8-7-11-15(16)14-9-5-4-6-10-14;1-7-5-3-2-4-6-7;;;;;;/h2*13-21H,1-12H3;16-18H,1-15H2;4-13H,1H2,2-3H3;3-12H,1-2H3;1-6H;4*1H;;/q2*-1;;;;;;;;;2*+2/p-2
InChIKeyBBHBBVYTNMISAN-UHFFFAOYSA-L
MW2070.59 g/mol
LogP36.41
Rot. Bonds16

About benzylidene(dichloro)ruthenium;bis(1,3-bis(3,5-ditert-butylphenyl)-2H-imidazol-2-ide);dichloro-[(3-phenyl-2-propan-2-yloxoniophenyl)methylidene]ruthenium;1-ethenyl-3-phenyl-2-propan-2-yloxybenzene;tricyclohexylphosphanium

benzylidene(dichloro)ruthenium;bis(1,3-bis(3,5-ditert-butylphenyl)-2H-imidazol-2-ide);dichloro-[(3-phenyl-2-propan-2-yloxoniophenyl)methylidene]ruthenium;1-ethenyl-3-phenyl-2-propan-2-yloxybenzene;tricyclohexylphosphanium (PubChem CID 158641702) has the molecular formula C120H165Cl4N4O2PRu2 and a molecular weight of 2070.59 g/mol. Its IUPAC name is benzylidene(dichloro)ruthenium;bis(1,3-bis(3,5-ditert-butylphenyl)-2H-imidazol-2-ide);dichloro-[(3-phenyl-2-propan-2-yloxoniophenyl)methylidene]ruthenium;1-ethenyl-3-phenyl-2-propan-2-yloxybenzene;tricyclohexylphosphanium.

Molecular Properties

Compound Namebenzylidene(dichloro)ruthenium;bis(1,3-bis(3,5-ditert-butylphenyl)-2H-imidazol-2-ide);dichloro-[(3-phenyl-2-propan-2-yloxoniophenyl)methylidene]ruthenium;1-ethenyl-3-phenyl-2-propan-2-yloxybenzene;tricyclohexylphosphanium
PubChem CID158641702
Molecular FormulaC120H165Cl4N4O2PRu2
Molecular Weight2070.59 g/mol
Exact Mass2068.95
IUPAC Namebenzylidene(dichloro)ruthenium;bis(1,3-bis(3,5-ditert-butylphenyl)-2H-imidazol-2-ide);dichloro-[(3-phenyl-2-propan-2-yloxoniophenyl)methylidene]ruthenium;1-ethenyl-3-phenyl-2-propan-2-yloxybenzene;tricyclohexylphosphanium
SMILESC1CCC([PH+](C2CCCCC2)C2CCCCC2)CC1.C=Cc1cccc(-c2ccccc2)c1OC(C)C.CC(C)(C)c1cc(N2C=CN(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)[CH-]2)cc(C(C)(C)C)c1.CC(C)(C)c1cc(N2C=CN(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)[CH-]2)cc(C(C)(C)C)c1.CC(C)[OH+]c1c(C=[Ru](Cl)Cl)cccc1-c1ccccc1.Cl[Ru](Cl)=Cc1ccccc1
InChIInChI=1S/2C31H45N2.C18H33P.C17H18O.C16H16O.C7H6.4ClH.2Ru/c2*1-28(2,3)22-15-23(29(4,5)6)18-26(17-22)32-13-14-33(21-32)27-19-24(30(7,8)9)16-25(20-27)31(10,11)12;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-14-11-8-12-16(17(14)18-13(2)3)15-9-6-5-7-10-15;1-12(2)17-16-13(3)8-7-11-15(16)14-9-5-4-6-10-14;1-7-5-3-2-4-6-7;;;;;;/h2*13-21H,1-12H3;16-18H,1-15H2;4-13H,1H2,2-3H3;3-12H,1-2H3;1-6H;4*1H;;/q2*-1;;;;;;;;;2*+2/p-2
InChIKeyBBHBBVYTNMISAN-UHFFFAOYSA-L
XLogP36.41
TPSA34.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms133
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002070.59
LogP ≤ 536.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis(3,5-ditert-butylphenyl)-2H-imidazole;dichloro-[(3-phenyl-2-propan-2-yloxyphenyl)methylidene]ruthenium
CID 22833747
benzylidene(dichloro)ruthenium;1,3-bis(3,5-ditert-butylphenyl)imidazolidin-2-ide;1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ide;carbanide;dichloro(3-methylbut-2-enylidene)ruthenium;dichloro-[(2-propan-2-yloxoniophenyl)methylidene]ruthenium;bis(tricyclohexylphosphanium)
CID 162260168
benzylidene(dichloro)ruthenium;tris(1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide);dichloro-(3-phenylinden-1-ylidene)ruthenium;dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;bis(tricyclohexylphosphanium)
CID 162285742
CID 159977296
CID 159977296
benzylidene(dichloro)ruthenium;carbanide;tricyclohexylphosphanium
CID 22899065
benzylidene(chloro)ruthenium;1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;carbanide;dichloro-[(3-phenyl-2-propan-2-yloxyphenyl)methylidene]ruthenium;dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;dichloro(3-pyridin-2-ylpropylidene)ruthenium;diphenyl(pyridin-2-yl)methanol;tricyclohexylphosphanium
CID 159835528
pentakis(benzylidene(dichloro)ruthenium);1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ide;1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide;bis(1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide);carbanide;carbanylium;bis(dichloro(3-methylbut-2-enylidene)ruthenium);dichloro-[(2-propan-2-yloxoniophenyl)methylidene]ruthenium;octakis(tricyclohexylphosphanium)
CID 161242154
benzylidene(dichloro)ruthenium;bis(1,3-bis(2-methylphenyl)imidazolidin-2-ide);1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;bis(dichloro(tricyclohexylphosphaniumylmethylidene)ruthenium);bis(tricyclohexylphosphanium)
CID 157447472
dichloro-[[2,5-di(propan-2-yloxy)phenyl]methylidene]ruthenium;tricyclohexylphosphanium
CID 59117453
benzylidene(dichloro)ruthenium;1,3-dipropylimidazolidin-2-ide;tricyclohexylphosphanium
CID 58905757
CID 159472917
CID 159472917
benzylidene(dichloro)ruthenium;bis(dichloro(quinolin-8-ylmethylidene)ruthenium);8-ethenylquinoline;tricyclohexylphosphanium;tris(1-(2,4,6-trimethylphenyl)pyrrolidin-5-ide)
CID 159486981

Frequently Asked Questions

What is the IUPAC name of benzylidene(dichloro)ruthenium;bis(1,3-bis(3,5-ditert-butylphenyl)-2H-imidazol-2-ide);dichloro-[(3-phenyl-2-propan-2-yloxoniophenyl)methylidene]ruthenium;1-ethenyl-3-phenyl-2-propan-2-yloxybenzene;tricyclohexylphosphanium?
The IUPAC name of benzylidene(dichloro)ruthenium;bis(1,3-bis(3,5-ditert-butylphenyl)-2H-imidazol-2-ide);dichloro-[(3-phenyl-2-propan-2-yloxoniophenyl)methylidene]ruthenium;1-ethenyl-3-phenyl-2-propan-2-yloxybenzene;tricyclohexylphosphanium (CID 158641702) is benzylidene(dichloro)ruthenium;bis(1,3-bis(3,5-ditert-butylphenyl)-2H-imidazol-2-ide);dichloro-[(3-phenyl-2-propan-2-yloxoniophenyl)methylidene]ruthenium;1-ethenyl-3-phenyl-2-propan-2-yloxybenzene;tricyclohexylphosphanium.
What is the SMILES notation for benzylidene(dichloro)ruthenium;bis(1,3-bis(3,5-ditert-butylphenyl)-2H-imidazol-2-ide);dichloro-[(3-phenyl-2-propan-2-yloxoniophenyl)methylidene]ruthenium;1-ethenyl-3-phenyl-2-propan-2-yloxybenzene;tricyclohexylphosphanium?
The canonical SMILES for benzylidene(dichloro)ruthenium;bis(1,3-bis(3,5-ditert-butylphenyl)-2H-imidazol-2-ide);dichloro-[(3-phenyl-2-propan-2-yloxoniophenyl)methylidene]ruthenium;1-ethenyl-3-phenyl-2-propan-2-yloxybenzene;tricyclohexylphosphanium is C1CCC([PH+](C2CCCCC2)C2CCCCC2)CC1.C=Cc1cccc(-c2ccccc2)c1OC(C)C.CC(C)(C)c1cc(N2C=CN(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)[CH-]2)cc(C(C)(C)C)c1.CC(C)(C)c1cc(N2C=CN(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)[CH-]2)cc(C(C)(C)C)c1.CC(C)[OH+]c1c(C=[Ru](Cl)Cl)cccc1-c1ccccc1.Cl[Ru](Cl)=Cc1ccccc1.
What is the InChIKey of benzylidene(dichloro)ruthenium;bis(1,3-bis(3,5-ditert-butylphenyl)-2H-imidazol-2-ide);dichloro-[(3-phenyl-2-propan-2-yloxoniophenyl)methylidene]ruthenium;1-ethenyl-3-phenyl-2-propan-2-yloxybenzene;tricyclohexylphosphanium?
The InChIKey is BBHBBVYTNMISAN-UHFFFAOYSA-L. The full InChI is InChI=1S/2C31H45N2.C18H33P.C17H18O.C16H16O.C7H6.4ClH.2Ru/c2*1-28(2,3)22-15-23(29(4,5)6)18-26(17-22)32-13-14-33(21-32)27-19-24(30(7,8)9)16-25(20-27)31(10,11)12;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4-14-11-8-12-16(17(14)18-13(2)3)15-9-6-5-7-10-15;1-12(2)17-16-13(3)8-7-11-15(16)14-9-5-4-6-10-14;1-7-5-3-2-4-6-7;;;;;;/h2*13-21H,1-12H3;16-18H,1-15H2;4-13H,1H2,2-3H3;3-12H,1-2H3;1-6H;4*1H;;/q2*-1;;;;;;;;;2*+2/p-2.
What are the key properties of benzylidene(dichloro)ruthenium;bis(1,3-bis(3,5-ditert-butylphenyl)-2H-imidazol-2-ide);dichloro-[(3-phenyl-2-propan-2-yloxoniophenyl)methylidene]ruthenium;1-ethenyl-3-phenyl-2-propan-2-yloxybenzene;tricyclohexylphosphanium?
benzylidene(dichloro)ruthenium;bis(1,3-bis(3,5-ditert-butylphenyl)-2H-imidazol-2-ide);dichloro-[(3-phenyl-2-propan-2-yloxoniophenyl)methylidene]ruthenium;1-ethenyl-3-phenyl-2-propan-2-yloxybenzene;tricyclohexylphosphanium has a molecular weight of 2070.59 g/mol, XLogP of 36.41, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzylidene(dichloro)ruthenium;bis(1,3-bis(3,5-ditert-butylphenyl)-2H-imidazol-2-ide);dichloro-[(3-phenyl-2-propan-2-yloxoniophenyl)methylidene]ruthenium;1-ethenyl-3-phenyl-2-propan-2-yloxybenzene;tricyclohexylphosphanium is sourced from PubChem (CID 158641702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).