dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;N-[[2,6-di(propan-2-yl)phenoxy]methyl]-N-propan-2-ylaniline

C32H42Cl2NO2Ru- — CID 156681908

IUPACdichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;N-[[2,6-di(propan-2-yl)phenoxy]methyl]-N-propan-2-ylaniline
SMILESCC(C)Oc1ccccc1C=[Ru](Cl)Cl.CC(C)c1cccc(C(C)C)c1O[CH-]N(c1ccccc1)C(C)C
InChIInChI=1S/C22H30NO.C10H12O.2ClH.Ru/c1-16(2)20-13-10-14-21(17(3)4)22(20)24-15-23(18(5)6)19-11-8-7-9-12-19;1-8(2)11-10-7-5-4-6-9(10)3;;;/h7-18H,1-6H3;3-8H,1-2H3;2*1H;/q-1;;;;+2/p-2
InChIKeyXMJPUNVVDWXQKW-UHFFFAOYSA-L
MW644.67 g/mol
LogP9.90
Rot. Bonds10

About dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;N-[[2,6-di(propan-2-yl)phenoxy]methyl]-N-propan-2-ylaniline

dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;N-[[2,6-di(propan-2-yl)phenoxy]methyl]-N-propan-2-ylaniline (PubChem CID 156681908) has the molecular formula C32H42Cl2NO2Ru- and a molecular weight of 644.67 g/mol. Its IUPAC name is dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;N-[[2,6-di(propan-2-yl)phenoxy]methyl]-N-propan-2-ylaniline.

Molecular Properties

Compound Namedichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;N-[[2,6-di(propan-2-yl)phenoxy]methyl]-N-propan-2-ylaniline
PubChem CID156681908
Molecular FormulaC32H42Cl2NO2Ru-
Molecular Weight644.67 g/mol
Exact Mass644.16
IUPAC Namedichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;N-[[2,6-di(propan-2-yl)phenoxy]methyl]-N-propan-2-ylaniline
SMILESCC(C)Oc1ccccc1C=[Ru](Cl)Cl.CC(C)c1cccc(C(C)C)c1O[CH-]N(c1ccccc1)C(C)C
InChIInChI=1S/C22H30NO.C10H12O.2ClH.Ru/c1-16(2)20-13-10-14-21(17(3)4)22(20)24-15-23(18(5)6)19-11-8-7-9-12-19;1-8(2)11-10-7-5-4-6-9(10)3;;;/h7-18H,1-6H3;3-8H,1-2H3;2*1H;/q-1;;;;+2/p-2
InChIKeyXMJPUNVVDWXQKW-UHFFFAOYSA-L
XLogP9.90
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.67
LogP ≤ 59.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

carbanide;dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium
CID 20816790
CID 58568218
CID 58568218
dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;(4S)-1-[2,6-di(propan-2-yl)phenyl]-2,2,4-trimethyl-4-naphthalen-1-ylpyrrolidin-5-ide
CID 171726538
dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;(4R)-4-(3,5-dimethylphenyl)-1-[2,6-di(propan-2-yl)phenyl]-2,2,4-trimethylpyrrolidin-5-ide
CID 171726507
CID 162436010
CID 162436010
CID 71620322
CID 71620322
dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;1-methyl-3-(2,4,6-trimethylphenyl)imidazolidin-2-ide
CID 20767012
dichloro-[[2-(3-oxo-4-phenylbutan-2-yl)oxyphenyl]methylidene]ruthenium
CID 157139251
1-benzyl-3-(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium
CID 153489728
1-ethenyl-3-propan-2-yl-2-propan-2-yloxybenzene
CID 22186396
dichloro-[(5-methoxy-2-propan-2-yloxyphenyl)methylidene]ruthenium
CID 153434955
1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazol-2-ide;1,3-bis[2,6-di(propan-2-yl)phenyl]imidazolidin-2-ide;bis(dichloro-[[2-(N-methylanilino)phenyl]methylidene]ruthenium)
CID 158157559

Frequently Asked Questions

What is the IUPAC name of dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;N-[[2,6-di(propan-2-yl)phenoxy]methyl]-N-propan-2-ylaniline?
The IUPAC name of dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;N-[[2,6-di(propan-2-yl)phenoxy]methyl]-N-propan-2-ylaniline (CID 156681908) is dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;N-[[2,6-di(propan-2-yl)phenoxy]methyl]-N-propan-2-ylaniline.
What is the SMILES notation for dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;N-[[2,6-di(propan-2-yl)phenoxy]methyl]-N-propan-2-ylaniline?
The canonical SMILES for dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;N-[[2,6-di(propan-2-yl)phenoxy]methyl]-N-propan-2-ylaniline is CC(C)Oc1ccccc1C=[Ru](Cl)Cl.CC(C)c1cccc(C(C)C)c1O[CH-]N(c1ccccc1)C(C)C.
What is the InChIKey of dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;N-[[2,6-di(propan-2-yl)phenoxy]methyl]-N-propan-2-ylaniline?
The InChIKey is XMJPUNVVDWXQKW-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H30NO.C10H12O.2ClH.Ru/c1-16(2)20-13-10-14-21(17(3)4)22(20)24-15-23(18(5)6)19-11-8-7-9-12-19;1-8(2)11-10-7-5-4-6-9(10)3;;;/h7-18H,1-6H3;3-8H,1-2H3;2*1H;/q-1;;;;+2/p-2.
What are the key properties of dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;N-[[2,6-di(propan-2-yl)phenoxy]methyl]-N-propan-2-ylaniline?
dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;N-[[2,6-di(propan-2-yl)phenoxy]methyl]-N-propan-2-ylaniline has a molecular weight of 644.67 g/mol, XLogP of 9.90, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dichloro-[(2-propan-2-yloxyphenyl)methylidene]ruthenium;N-[[2,6-di(propan-2-yl)phenoxy]methyl]-N-propan-2-ylaniline is sourced from PubChem (CID 156681908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).