benzylidene-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]-dichlororuthenium

C34H42Cl2N2Ru — CID 11468716

IUPACbenzylidene-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]-dichlororuthenium
SMILESCC(C)c1cccc(C(C)C)c1-n1ccn(-c2c(C(C)C)cccc2C(C)C)c1=[Ru](Cl)(Cl)=Cc1ccccc1
InChIInChI=1S/C27H36N2.C7H6.2ClH.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;1-7-5-3-2-4-6-7;;;/h9-16,18-21H,1-8H3;1-6H;2*1H;/q;;;;+2/p-2
InChIKeyGGAKNSDESQNKID-UHFFFAOYSA-L
MW650.70 g/mol
LogP10.61
Rot. Bonds7

About benzylidene-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]-dichlororuthenium

benzylidene-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]-dichlororuthenium (PubChem CID 11468716) has the molecular formula C34H42Cl2N2Ru and a molecular weight of 650.70 g/mol. Its IUPAC name is benzylidene-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]-dichlororuthenium.

Molecular Properties

Compound Namebenzylidene-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]-dichlororuthenium
PubChem CID11468716
Molecular FormulaC34H42Cl2N2Ru
Molecular Weight650.70 g/mol
Exact Mass650.18
IUPAC Namebenzylidene-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]-dichlororuthenium
SMILESCC(C)c1cccc(C(C)C)c1-n1ccn(-c2c(C(C)C)cccc2C(C)C)c1=[Ru](Cl)(Cl)=Cc1ccccc1
InChIInChI=1S/C27H36N2.C7H6.2ClH.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;1-7-5-3-2-4-6-7;;;/h9-16,18-21H,1-8H3;1-6H;2*1H;/q;;;;+2/p-2
InChIKeyGGAKNSDESQNKID-UHFFFAOYSA-L
XLogP10.61
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.70
LogP ≤ 510.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

benzylidene-[1,3-bis[(1R)-1-naphthalen-1-ylethyl]imidazol-2-ylidene]-dichlororuthenium
CID 20598497
[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]cobalt
CID 155661815
bis([1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]-chloronickel);dihydrate
CID 11297642
N-[[[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]amino]-chloroboranyl]-1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-imine
CID 132517111
[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]palladium;hydrate
CID 141164951
[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]silver;difluoromethane
CID 166438558
benzylidene-[1,3-bis[(1R)-1-phenylethyl]imidazol-2-ylidene]-dichlororuthenium;tricyclohexylphosphane
CID 20598498
benzylidene-dichloro-[1-hex-5-enyl-3-(2,4,6-trimethylphenyl)imidazol-2-ylidene]ruthenium;tricyclohexylphosphane
CID 11491310
benzylidene(dichloro)ruthenium;1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ide;carbanide
CID 59365574
bis[[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]amino]-ethynyl-methylphosphanium
CID 154700444
2,4,6-trichloro-1,3,5-tris[2,6-di(propan-2-yl)phenyl]-1,3,5,2,4,6-triazatriphosphinane-2,4,6-triium
CID 101370288
benzylidene-dichloro-(1,3-dioctylimidazolidin-2-ylidene)ruthenium
CID 169088163

Frequently Asked Questions

What is the IUPAC name of benzylidene-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]-dichlororuthenium?
The IUPAC name of benzylidene-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]-dichlororuthenium (CID 11468716) is benzylidene-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]-dichlororuthenium.
What is the SMILES notation for benzylidene-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]-dichlororuthenium?
The canonical SMILES for benzylidene-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]-dichlororuthenium is CC(C)c1cccc(C(C)C)c1-n1ccn(-c2c(C(C)C)cccc2C(C)C)c1=[Ru](Cl)(Cl)=Cc1ccccc1.
What is the InChIKey of benzylidene-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]-dichlororuthenium?
The InChIKey is GGAKNSDESQNKID-UHFFFAOYSA-L. The full InChI is InChI=1S/C27H36N2.C7H6.2ClH.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;1-7-5-3-2-4-6-7;;;/h9-16,18-21H,1-8H3;1-6H;2*1H;/q;;;;+2/p-2.
What are the key properties of benzylidene-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]-dichlororuthenium?
benzylidene-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]-dichlororuthenium has a molecular weight of 650.70 g/mol, XLogP of 10.61, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzylidene-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]-dichlororuthenium is sourced from PubChem (CID 11468716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).