Benzylidene(dichloro)ruthenium;1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ide;dichloro(3-methylbut-2-enylidene)ruthenium;dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;dichloro(3-pyridin-2-ylpropylidene)ruthenium;1-(2-methylcyclohexa-1,3-dien-1-yl)-3-(6-methylcyclohexa-1,3-dien-1-yl)imidazolidin-2-ide;bis(tricyclohexylphosphanium);bis(1-(2,4,6-trimethylcyclohexa-1,3-dien-1-yl)-3-[(6R)-2,4,6-trimethylcyclohexa-1,3-dien-1-yl]imidazolidin-2-ide)

C₁₅₂H₂₂₇Cl₈N₉OP₂Ru₄-2 — CID 158854369

About Benzylidene(dichloro)ruthenium;1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ide;dichloro(3-methylbut-2-enylidene)ruthenium;dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;dichloro(3-pyridin-2-ylpropylidene)ruthenium;1-(2-methylcyclohexa-1,3-dien-1-yl)-3-(6-methylcyclohexa-1,3-dien-1-yl)imidazolidin-2-ide;bis(tricyclohexylphosphanium);bis(1-(2,4,6-trimethylcyclohexa-1,3-dien-1-yl)-3-[(6R)-2,4,6-trimethylcyclohexa-1,3-dien-1-yl]imidazolidin-2-ide)

Benzylidene(dichloro)ruthenium;1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ide;dichloro(3-methylbut-2-enylidene)ruthenium;dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;dichloro(3-pyridin-2-ylpropylidene)ruthenium;1-(2-methylcyclohexa-1,3-dien-1-yl)-3-(6-methylcyclohexa-1,3-dien-1-yl)imidazolidin-2-ide;bis(tricyclohexylphosphanium);bis(1-(2,4,6-trimethylcyclohexa-1,3-dien-1-yl)-3-[(6R)-2,4,6-trimethylcyclohexa-1,3-dien-1-yl]imidazolidin-2-ide) (PubChem CID 158854369) has the molecular formula C₁₅₂H₂₂₇Cl₈N₉OP₂Ru₄-2 and a molecular weight of 2946.40 g/mol. Its IUPAC name is benzylidene(dichloro)ruthenium;1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ide;dichloro(3-methylbut-2-enylidene)ruthenium;dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;dichloro(3-pyridin-2-ylpropylidene)ruthenium;1-(2-methylcyclohexa-1,3-dien-1-yl)-3-(6-methylcyclohexa-1,3-dien-1-yl)imidazolidin-2-ide;bis(tricyclohexylphosphanium);bis(1-(2,4,6-trimethylcyclohexa-1,3-dien-1-yl)-3-[(6R)-2,4,6-trimethylcyclohexa-1,3-dien-1-yl]imidazolidin-2-ide).

Molecular Properties

• Compound Name: Benzylidene(dichloro)ruthenium;1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ide;dichloro(3-methylbut-2-enylidene)ruthenium;dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;dichloro(3-pyridin-2-ylpropylidene)ruthenium;1-(2-methylcyclohexa-1,3-dien-1-yl)-3-(6-methylcyclohexa-1,3-dien-1-yl)imidazolidin-2-ide;bis(tricyclohexylphosphanium);bis(1-(2,4,6-trimethylcyclohexa-1,3-dien-1-yl)-3-[(6R)-2,4,6-trimethylcyclohexa-1,3-dien-1-yl]imidazolidin-2-ide)
• PubChem CID: 158854369
• Molecular Formula: C₁₅₂H₂₂₇Cl₈N₉OP₂Ru₄-2
• Molecular Weight: 2946.40 g/mol
• Exact Mass: 2944.12
• IUPAC Name: benzylidene(dichloro)ruthenium;1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ide;dichloro(3-methylbut-2-enylidene)ruthenium;dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;dichloro(3-pyridin-2-ylpropylidene)ruthenium;1-(2-methylcyclohexa-1,3-dien-1-yl)-3-(6-methylcyclohexa-1,3-dien-1-yl)imidazolidin-2-ide;bis(tricyclohexylphosphanium);bis(1-(2,4,6-trimethylcyclohexa-1,3-dien-1-yl)-3-[(6R)-2,4,6-trimethylcyclohexa-1,3-dien-1-yl]imidazolidin-2-ide)
• SMILES: C1CCC([PH+](C2CCCCC2)C2CCCCC2)CC1.C1CCC([PH+](C2CCCCC2)C2CCCCC2)CC1.CC(C)=CC=[Ru](Cl)Cl.CC(C)Oc1ccccc1C=[Ru](Cl)Cl.CC(C)c1cccc(C(C)C)c1N1[CH-]N(c2c(C(C)C)cccc2C(C)C)CC1.CC1=C(N2[CH-]N(C3=CC=CCC3C)CC2)CCC=C1.CC1=CC(C)=C(N2[CH-]N(C3=C(C)C=C(C)C[C@H]3C)CC2)C(C)C1.CC1=CC(C)=C(N2[CH-]N(C3=C(C)C=C(C)C[C@H]3C)CC2)C(C)C1.Cl[Ru](Cl)=CCCc1ccccn1.Cl[Ru](Cl)=Cc1ccccc1
• InChI: InChI=1S/C27H39N2.2C21H31N2.2C18H33P.C17H23N2.C10H12O.C8H9N.C7H6.C5H8.8ClH.4Ru/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;2*1-14-9-16(3)20(17(4)10-14)22-7-8-23(13-22)21-18(5)11-15(2)12-19(21)6;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-14-7-3-5-9-16(14)18-11-12-19(13-18)17-10-6-4-8-15(17)2;1-8(2)11-10-7-5-4-6-9(10)3;1-2-5-8-6-3-4-7-9-8;1-7-5-3-2-4-6-7;1-4-5(2)3;;;;;;;;;;;;/h9-14,17-21H,15-16H2,1-8H3;2*9,11,13,17,19H,7-8,10,12H2,1-6H3;2*16-18H,1-15H2;3-5,8-9,13-14H,6-7,10-12H2,1-2H3;3-8H,1-2H3;1,3-4,6-7H,2,5H2;1-6H;1,4H,2-3H3;8*1H;;;;/q3*-1;;;-1;;;;;;;;;;;;;4*+2/p-6/t;2*17-,19?;;;;;;;;;;;;;;;;;;;/m.11.................../s1
• InChIKey: SHNRQGSRCZKSCM-ZVLHDGOISA-H
• XLogP: 46.07
• TPSA: 48.04 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 26
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2946.40
LogP ≤ 5	46.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Benzylidene(dichloro)ruthenium;1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ide;dichloro(3-methylbut-2-enylidene)ruthenium;dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;dichloro(3-pyridin-2-ylpropylidene)ruthenium;1-(2-methylcyclohexa-1,3-dien-1-yl)-3-(6-methylcyclohexa-1,3-dien-1-yl)imidazolidin-2-ide;bis(tricyclohexylphosphanium);bis(1-(2,4,6-trimethylcyclohexa-1,3-dien-1-yl)-3-[(6R)-2,4,6-trimethylcyclohexa-1,3-dien-1-yl]imidazolidin-2-ide)?

The IUPAC name of Benzylidene(dichloro)ruthenium;1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ide;dichloro(3-methylbut-2-enylidene)ruthenium;dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;dichloro(3-pyridin-2-ylpropylidene)ruthenium;1-(2-methylcyclohexa-1,3-dien-1-yl)-3-(6-methylcyclohexa-1,3-dien-1-yl)imidazolidin-2-ide;bis(tricyclohexylphosphanium);bis(1-(2,4,6-trimethylcyclohexa-1,3-dien-1-yl)-3-[(6R)-2,4,6-trimethylcyclohexa-1,3-dien-1-yl]imidazolidin-2-ide) (CID 158854369) is benzylidene(dichloro)ruthenium;1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ide;dichloro(3-methylbut-2-enylidene)ruthenium;dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;dichloro(3-pyridin-2-ylpropylidene)ruthenium;1-(2-methylcyclohexa-1,3-dien-1-yl)-3-(6-methylcyclohexa-1,3-dien-1-yl)imidazolidin-2-ide;bis(tricyclohexylphosphanium);bis(1-(2,4,6-trimethylcyclohexa-1,3-dien-1-yl)-3-[(6R)-2,4,6-trimethylcyclohexa-1,3-dien-1-yl]imidazolidin-2-ide).

What is the SMILES notation for Benzylidene(dichloro)ruthenium;1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ide;dichloro(3-methylbut-2-enylidene)ruthenium;dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;dichloro(3-pyridin-2-ylpropylidene)ruthenium;1-(2-methylcyclohexa-1,3-dien-1-yl)-3-(6-methylcyclohexa-1,3-dien-1-yl)imidazolidin-2-ide;bis(tricyclohexylphosphanium);bis(1-(2,4,6-trimethylcyclohexa-1,3-dien-1-yl)-3-[(6R)-2,4,6-trimethylcyclohexa-1,3-dien-1-yl]imidazolidin-2-ide)?

The canonical SMILES for Benzylidene(dichloro)ruthenium;1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ide;dichloro(3-methylbut-2-enylidene)ruthenium;dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;dichloro(3-pyridin-2-ylpropylidene)ruthenium;1-(2-methylcyclohexa-1,3-dien-1-yl)-3-(6-methylcyclohexa-1,3-dien-1-yl)imidazolidin-2-ide;bis(tricyclohexylphosphanium);bis(1-(2,4,6-trimethylcyclohexa-1,3-dien-1-yl)-3-[(6R)-2,4,6-trimethylcyclohexa-1,3-dien-1-yl]imidazolidin-2-ide) is C1CCC([PH+](C2CCCCC2)C2CCCCC2)CC1.C1CCC([PH+](C2CCCCC2)C2CCCCC2)CC1.CC(C)=CC=[Ru](Cl)Cl.CC(C)Oc1ccccc1C=[Ru](Cl)Cl.CC(C)c1cccc(C(C)C)c1N1[CH-]N(c2c(C(C)C)cccc2C(C)C)CC1.CC1=C(N2[CH-]N(C3=CC=CCC3C)CC2)CCC=C1.CC1=CC(C)=C(N2[CH-]N(C3=C(C)C=C(C)C[C@H]3C)CC2)C(C)C1.CC1=CC(C)=C(N2[CH-]N(C3=C(C)C=C(C)C[C@H]3C)CC2)C(C)C1.Cl[Ru](Cl)=CCCc1ccccn1.Cl[Ru](Cl)=Cc1ccccc1.

What is the InChIKey of Benzylidene(dichloro)ruthenium;1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ide;dichloro(3-methylbut-2-enylidene)ruthenium;dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;dichloro(3-pyridin-2-ylpropylidene)ruthenium;1-(2-methylcyclohexa-1,3-dien-1-yl)-3-(6-methylcyclohexa-1,3-dien-1-yl)imidazolidin-2-ide;bis(tricyclohexylphosphanium);bis(1-(2,4,6-trimethylcyclohexa-1,3-dien-1-yl)-3-[(6R)-2,4,6-trimethylcyclohexa-1,3-dien-1-yl]imidazolidin-2-ide)?

The InChIKey is SHNRQGSRCZKSCM-ZVLHDGOISA-H. The full InChI is InChI=1S/C27H39N2.2C21H31N2.2C18H33P.C17H23N2.C10H12O.C8H9N.C7H6.C5H8.8ClH.4Ru/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;2*1-14-9-16(3)20(17(4)10-14)22-7-8-23(13-22)21-18(5)11-15(2)12-19(21)6;2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-14-7-3-5-9-16(14)18-11-12-19(13-18)17-10-6-4-8-15(17)2;1-8(2)11-10-7-5-4-6-9(10)3;1-2-5-8-6-3-4-7-9-8;1-7-5-3-2-4-6-7;1-4-5(2)3;;;;;;;;;;;;/h9-14,17-21H,15-16H2,1-8H3;2*9,11,13,17,19H,7-8,10,12H2,1-6H3;2*16-18H,1-15H2;3-5,8-9,13-14H,6-7,10-12H2,1-2H3;3-8H,1-2H3;1,3-4,6-7H,2,5H2;1-6H;1,4H,2-3H3;8*1H;;;;/q3*-1;;;-1;;;;;;;;;;;;;4*+2/p-6/t;2*17-,19?;;;;;;;;;;;;;;;;;;;/m.11.................../s1.

What are the key properties of Benzylidene(dichloro)ruthenium;1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ide;dichloro(3-methylbut-2-enylidene)ruthenium;dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;dichloro(3-pyridin-2-ylpropylidene)ruthenium;1-(2-methylcyclohexa-1,3-dien-1-yl)-3-(6-methylcyclohexa-1,3-dien-1-yl)imidazolidin-2-ide;bis(tricyclohexylphosphanium);bis(1-(2,4,6-trimethylcyclohexa-1,3-dien-1-yl)-3-[(6R)-2,4,6-trimethylcyclohexa-1,3-dien-1-yl]imidazolidin-2-ide)?

Benzylidene(dichloro)ruthenium;1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ide;dichloro(3-methylbut-2-enylidene)ruthenium;dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;dichloro(3-pyridin-2-ylpropylidene)ruthenium;1-(2-methylcyclohexa-1,3-dien-1-yl)-3-(6-methylcyclohexa-1,3-dien-1-yl)imidazolidin-2-ide;bis(tricyclohexylphosphanium);bis(1-(2,4,6-trimethylcyclohexa-1,3-dien-1-yl)-3-[(6R)-2,4,6-trimethylcyclohexa-1,3-dien-1-yl]imidazolidin-2-ide) has a molecular weight of 2946.40 g/mol, XLogP of 46.07, 26 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for Benzylidene(dichloro)ruthenium;1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ide;dichloro(3-methylbut-2-enylidene)ruthenium;dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;dichloro(3-pyridin-2-ylpropylidene)ruthenium;1-(2-methylcyclohexa-1,3-dien-1-yl)-3-(6-methylcyclohexa-1,3-dien-1-yl)imidazolidin-2-ide;bis(tricyclohexylphosphanium);bis(1-(2,4,6-trimethylcyclohexa-1,3-dien-1-yl)-3-[(6R)-2,4,6-trimethylcyclohexa-1,3-dien-1-yl]imidazolidin-2-ide) is sourced from PubChem (CID 158854369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158854369 — identifiers, structure, computed properties (public domain)

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