[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ylidene]-dichloro-(3-phenylinden-1-ylidene)ruthenium;diphenylmethylbenzene

C61H63Cl2N2Ru- — CID 117065346

IUPAC[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ylidene]-dichloro-(3-phenylinden-1-ylidene)ruthenium;diphenylmethylbenzene
SMILESCC(C)c1cccc(C(C)C)c1N1CCN(c2c(C(C)C)cccc2C(C)C)C1=[Ru](Cl)(Cl)=C1C=C(c2ccccc2)c2ccccc21.c1ccc([C-](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C27H38N2.C19H15.C15H10.2ClH.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;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)15;;;/h9-14,18-21H,15-16H2,1-8H3;1-15H;1-9,11H;2*1H;/q;-1;;;;+2/p-2
InChIKeyADPFVUFTADMXHV-UHFFFAOYSA-L
MW996.17 g/mol
LogP16.43
Rot. Bonds10

About [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ylidene]-dichloro-(3-phenylinden-1-ylidene)ruthenium;diphenylmethylbenzene

[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ylidene]-dichloro-(3-phenylinden-1-ylidene)ruthenium;diphenylmethylbenzene (PubChem CID 117065346) has the molecular formula C61H63Cl2N2Ru- and a molecular weight of 996.17 g/mol. Its IUPAC name is [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ylidene]-dichloro-(3-phenylinden-1-ylidene)ruthenium;diphenylmethylbenzene.

Molecular Properties

Compound Name[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ylidene]-dichloro-(3-phenylinden-1-ylidene)ruthenium;diphenylmethylbenzene
PubChem CID117065346
Molecular FormulaC61H63Cl2N2Ru-
Molecular Weight996.17 g/mol
Exact Mass995.34
IUPAC Name[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ylidene]-dichloro-(3-phenylinden-1-ylidene)ruthenium;diphenylmethylbenzene
SMILESCC(C)c1cccc(C(C)C)c1N1CCN(c2c(C(C)C)cccc2C(C)C)C1=[Ru](Cl)(Cl)=C1C=C(c2ccccc2)c2ccccc21.c1ccc([C-](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C27H38N2.C19H15.C15H10.2ClH.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;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)15;;;/h9-14,18-21H,15-16H2,1-8H3;1-15H;1-9,11H;2*1H;/q;-1;;;;+2/p-2
InChIKeyADPFVUFTADMXHV-UHFFFAOYSA-L
XLogP16.43
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500996.17
LogP ≤ 516.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', '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]imidazolidin-2-ylidene]-dichloro-(3-phenylinden-1-ylidene)ruthenium;diphenylmethylbenzene?
The IUPAC name of [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ylidene]-dichloro-(3-phenylinden-1-ylidene)ruthenium;diphenylmethylbenzene (CID 117065346) is [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ylidene]-dichloro-(3-phenylinden-1-ylidene)ruthenium;diphenylmethylbenzene.
What is the SMILES notation for [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ylidene]-dichloro-(3-phenylinden-1-ylidene)ruthenium;diphenylmethylbenzene?
The canonical SMILES for [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ylidene]-dichloro-(3-phenylinden-1-ylidene)ruthenium;diphenylmethylbenzene is CC(C)c1cccc(C(C)C)c1N1CCN(c2c(C(C)C)cccc2C(C)C)C1=[Ru](Cl)(Cl)=C1C=C(c2ccccc2)c2ccccc21.c1ccc([C-](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ylidene]-dichloro-(3-phenylinden-1-ylidene)ruthenium;diphenylmethylbenzene?
The InChIKey is ADPFVUFTADMXHV-UHFFFAOYSA-L. The full InChI is InChI=1S/C27H38N2.C19H15.C15H10.2ClH.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;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)15;;;/h9-14,18-21H,15-16H2,1-8H3;1-15H;1-9,11H;2*1H;/q;-1;;;;+2/p-2.
What are the key properties of [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ylidene]-dichloro-(3-phenylinden-1-ylidene)ruthenium;diphenylmethylbenzene?
[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ylidene]-dichloro-(3-phenylinden-1-ylidene)ruthenium;diphenylmethylbenzene has a molecular weight of 996.17 g/mol, XLogP of 16.43, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ylidene]-dichloro-(3-phenylinden-1-ylidene)ruthenium;diphenylmethylbenzene is sourced from PubChem (CID 117065346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).