dichloro-[[5-[5-[2-(2,5-dimethylhex-4-en-2-yl)-4-(4,4-dimethyl-3-oxohexanoyl)oxy-3,5,6-trimethylphenoxy]-2-methyl-5-oxopentan-2-yl]-2-propan-2-yloxyphenyl]methylidene]ruthenium

C41H58Cl2O6Ru — CID 159539792

IUPACdichloro-[[5-[5-[2-(2,5-dimethylhex-4-en-2-yl)-4-(4,4-dimethyl-3-oxohexanoyl)oxy-3,5,6-trimethylphenoxy]-2-methyl-5-oxopentan-2-yl]-2-propan-2-yloxyphenyl]methylidene]ruthenium
SMILESCCC(C)(C)C(=O)CC(=O)Oc1c(C)c(C)c(OC(=O)CCC(C)(C)c2ccc(OC(C)C)c(C=[Ru](Cl)Cl)c2)c(C(C)(C)CC=C(C)C)c1C
InChIInChI=1S/C41H58O6.2ClH.Ru/c1-16-39(10,11)33(42)24-35(44)47-37-28(7)29(8)38(36(30(37)9)41(14,15)21-19-25(2)3)46-34(43)20-22-40(12,13)31-17-18-32(27(6)23-31)45-26(4)5;;;/h6,17-19,23,26H,16,20-22,24H2,1-5,7-15H3;2*1H;/q;;;+2/p-2
InChIKeyXFUQIYCTPYHGCJ-UHFFFAOYSA-L
MW818.88 g/mol
LogP11.07
Rot. Bonds16

About dichloro-[[5-[5-[2-(2,5-dimethylhex-4-en-2-yl)-4-(4,4-dimethyl-3-oxohexanoyl)oxy-3,5,6-trimethylphenoxy]-2-methyl-5-oxopentan-2-yl]-2-propan-2-yloxyphenyl]methylidene]ruthenium

dichloro-[[5-[5-[2-(2,5-dimethylhex-4-en-2-yl)-4-(4,4-dimethyl-3-oxohexanoyl)oxy-3,5,6-trimethylphenoxy]-2-methyl-5-oxopentan-2-yl]-2-propan-2-yloxyphenyl]methylidene]ruthenium (PubChem CID 159539792) has the molecular formula C41H58Cl2O6Ru and a molecular weight of 818.88 g/mol. Its IUPAC name is dichloro-[[5-[5-[2-(2,5-dimethylhex-4-en-2-yl)-4-(4,4-dimethyl-3-oxohexanoyl)oxy-3,5,6-trimethylphenoxy]-2-methyl-5-oxopentan-2-yl]-2-propan-2-yloxyphenyl]methylidene]ruthenium.

Molecular Properties

Compound Namedichloro-[[5-[5-[2-(2,5-dimethylhex-4-en-2-yl)-4-(4,4-dimethyl-3-oxohexanoyl)oxy-3,5,6-trimethylphenoxy]-2-methyl-5-oxopentan-2-yl]-2-propan-2-yloxyphenyl]methylidene]ruthenium
PubChem CID159539792
Molecular FormulaC41H58Cl2O6Ru
Molecular Weight818.88 g/mol
Exact Mass818.27
IUPAC Namedichloro-[[5-[5-[2-(2,5-dimethylhex-4-en-2-yl)-4-(4,4-dimethyl-3-oxohexanoyl)oxy-3,5,6-trimethylphenoxy]-2-methyl-5-oxopentan-2-yl]-2-propan-2-yloxyphenyl]methylidene]ruthenium
SMILESCCC(C)(C)C(=O)CC(=O)Oc1c(C)c(C)c(OC(=O)CCC(C)(C)c2ccc(OC(C)C)c(C=[Ru](Cl)Cl)c2)c(C(C)(C)CC=C(C)C)c1C
InChIInChI=1S/C41H58O6.2ClH.Ru/c1-16-39(10,11)33(42)24-35(44)47-37-28(7)29(8)38(36(30(37)9)41(14,15)21-19-25(2)3)46-34(43)20-22-40(12,13)31-17-18-32(27(6)23-31)45-26(4)5;;;/h6,17-19,23,26H,16,20-22,24H2,1-5,7-15H3;2*1H;/q;;;+2/p-2
InChIKeyXFUQIYCTPYHGCJ-UHFFFAOYSA-L
XLogP11.07
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.88
LogP ≤ 511.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

dichloro-[[5-[3-[6-[(2E,5E,8E,11E,14E,17E,20E,23E,26E)-3,6,9,12,15,18,21,24,27,30-decamethylhentriaconta-2,5,8,11,14,17,20,23,26,29-decaenyl]-2,3-dimethyl-4-(3-oxopentanoyloxy)phenoxy]-3-oxopropyl]-2-propan-2-yloxyphenyl]methylidene]ruthenium
CID 158943389
dichloro-[[5-[(2-ethoxy-2-oxoacetyl)amino]-2-propan-2-yloxyphenyl]methylidene]ruthenium
CID 59273360
dichloro-[[5-(2-methylpropoxycarbonylamino)-2-propan-2-yloxyphenyl]methylidene]ruthenium
CID 140726756
dichloro-[(5-formyl-2-propan-2-yloxyphenyl)methylidene]ruthenium
CID 140664604
dichloro-[[2-propan-2-yloxy-5-[(3,3,3-trifluoro-2-oxopropanoyl)amino]phenyl]methylidene]ruthenium
CID 59273372
dichloro-[(5-methoxy-2-propan-2-yloxyphenyl)methylidene]ruthenium
CID 153434955
CID 58112670
CID 58112670
dichloro-[[2-propan-2-yloxy-5-[(trimethylazaniumyl)methyl]phenyl]methylidene]ruthenium
CID 167346276
2-(3-ethenyl-4-propan-2-yloxyphenyl)-N,2-dimethylpropan-1-amine
CID 134565167
dichloro-[[2-propan-2-yloxy-5-(3,3,4,4-tetrafluoro-2,5-dioxopyrrolidin-1-yl)phenyl]methylidene]ruthenium
CID 59273370
dichloro-[[5-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-2-propan-2-yloxyphenyl]methylidene]ruthenium
CID 135024694
(2-butanoyloxy-4-propan-2-yloxyphenyl) butanoate
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Frequently Asked Questions

What is the IUPAC name of dichloro-[[5-[5-[2-(2,5-dimethylhex-4-en-2-yl)-4-(4,4-dimethyl-3-oxohexanoyl)oxy-3,5,6-trimethylphenoxy]-2-methyl-5-oxopentan-2-yl]-2-propan-2-yloxyphenyl]methylidene]ruthenium?
The IUPAC name of dichloro-[[5-[5-[2-(2,5-dimethylhex-4-en-2-yl)-4-(4,4-dimethyl-3-oxohexanoyl)oxy-3,5,6-trimethylphenoxy]-2-methyl-5-oxopentan-2-yl]-2-propan-2-yloxyphenyl]methylidene]ruthenium (CID 159539792) is dichloro-[[5-[5-[2-(2,5-dimethylhex-4-en-2-yl)-4-(4,4-dimethyl-3-oxohexanoyl)oxy-3,5,6-trimethylphenoxy]-2-methyl-5-oxopentan-2-yl]-2-propan-2-yloxyphenyl]methylidene]ruthenium.
What is the SMILES notation for dichloro-[[5-[5-[2-(2,5-dimethylhex-4-en-2-yl)-4-(4,4-dimethyl-3-oxohexanoyl)oxy-3,5,6-trimethylphenoxy]-2-methyl-5-oxopentan-2-yl]-2-propan-2-yloxyphenyl]methylidene]ruthenium?
The canonical SMILES for dichloro-[[5-[5-[2-(2,5-dimethylhex-4-en-2-yl)-4-(4,4-dimethyl-3-oxohexanoyl)oxy-3,5,6-trimethylphenoxy]-2-methyl-5-oxopentan-2-yl]-2-propan-2-yloxyphenyl]methylidene]ruthenium is CCC(C)(C)C(=O)CC(=O)Oc1c(C)c(C)c(OC(=O)CCC(C)(C)c2ccc(OC(C)C)c(C=[Ru](Cl)Cl)c2)c(C(C)(C)CC=C(C)C)c1C.
What is the InChIKey of dichloro-[[5-[5-[2-(2,5-dimethylhex-4-en-2-yl)-4-(4,4-dimethyl-3-oxohexanoyl)oxy-3,5,6-trimethylphenoxy]-2-methyl-5-oxopentan-2-yl]-2-propan-2-yloxyphenyl]methylidene]ruthenium?
The InChIKey is XFUQIYCTPYHGCJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C41H58O6.2ClH.Ru/c1-16-39(10,11)33(42)24-35(44)47-37-28(7)29(8)38(36(30(37)9)41(14,15)21-19-25(2)3)46-34(43)20-22-40(12,13)31-17-18-32(27(6)23-31)45-26(4)5;;;/h6,17-19,23,26H,16,20-22,24H2,1-5,7-15H3;2*1H;/q;;;+2/p-2.
What are the key properties of dichloro-[[5-[5-[2-(2,5-dimethylhex-4-en-2-yl)-4-(4,4-dimethyl-3-oxohexanoyl)oxy-3,5,6-trimethylphenoxy]-2-methyl-5-oxopentan-2-yl]-2-propan-2-yloxyphenyl]methylidene]ruthenium?
dichloro-[[5-[5-[2-(2,5-dimethylhex-4-en-2-yl)-4-(4,4-dimethyl-3-oxohexanoyl)oxy-3,5,6-trimethylphenoxy]-2-methyl-5-oxopentan-2-yl]-2-propan-2-yloxyphenyl]methylidene]ruthenium has a molecular weight of 818.88 g/mol, XLogP of 11.07, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dichloro-[[5-[5-[2-(2,5-dimethylhex-4-en-2-yl)-4-(4,4-dimethyl-3-oxohexanoyl)oxy-3,5,6-trimethylphenoxy]-2-methyl-5-oxopentan-2-yl]-2-propan-2-yloxyphenyl]methylidene]ruthenium is sourced from PubChem (CID 159539792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).