CID 58288917

C68H94Cl2O6Ru — CID 58288917

IUPAC—
SMILES[CH3-].[CH]/C(C)=C/C/C(C)=C\C/C(C)=C\C/C(C)=C\C/C(C)=C\C/C(C)=C\C/C(C)=C\C/C(C)=C\C/C(C)=C\C/C(C)=C\Cc1cc(OC(=O)CC(=O)CC)c(C)c(C)c1OC(=O)CCc1ccc([OH+]C(C)C)c(C=[Ru](Cl)Cl)c1
InChIInChI=1S/C67H90O6.CH3.2ClH.Ru/c1-18-62(68)45-66(70)72-64-44-61(67(59(17)58(64)16)73-65(69)42-39-60-38-41-63(57(15)43-60)71-47(4)5)40-37-56(14)36-35-55(13)34-33-54(12)32-31-53(11)30-29-52(10)28-27-51(9)26-25-50(8)24-23-49(7)22-21-48(6)20-19-46(2)3;;;;/h2,15,19,21,23,25,27,29,31,33,35,37-38,41,43-44,47H,18,20,22,24,26,28,30,32,34,36,39-40,42,45H2,1,3-14,16-17H3;1H3;2*1H;/q;-1;;;+2/p-1/b46-19-,48-21-,49-23-,50-25-,51-27-,52-29-,53-31-,54-33-,55-35-,56-37-;;;;
InChIKeyODOPPQCDNDPSIH-NSSGQPEESA-M
MW1179.47 g/mol
LogP19.52
Rot. Bonds31

About CID 58288917

CID 58288917 (PubChem CID 58288917) has the molecular formula C68H94Cl2O6Ru and a molecular weight of 1179.47 g/mol.

Molecular Properties

Compound NameCID 58288917
PubChem CID58288917
Molecular FormulaC68H94Cl2O6Ru
Molecular Weight1179.47 g/mol
Exact Mass1178.55
IUPAC Name—
SMILES[CH3-].[CH]/C(C)=C/C/C(C)=C\C/C(C)=C\C/C(C)=C\C/C(C)=C\C/C(C)=C\C/C(C)=C\C/C(C)=C\C/C(C)=C\C/C(C)=C\Cc1cc(OC(=O)CC(=O)CC)c(C)c(C)c1OC(=O)CCc1ccc([OH+]C(C)C)c(C=[Ru](Cl)Cl)c1
InChIInChI=1S/C67H90O6.CH3.2ClH.Ru/c1-18-62(68)45-66(70)72-64-44-61(67(59(17)58(64)16)73-65(69)42-39-60-38-41-63(57(15)43-60)71-47(4)5)40-37-56(14)36-35-55(13)34-33-54(12)32-31-53(11)30-29-52(10)28-27-51(9)26-25-50(8)24-23-49(7)22-21-48(6)20-19-46(2)3;;;;/h2,15,19,21,23,25,27,29,31,33,35,37-38,41,43-44,47H,18,20,22,24,26,28,30,32,34,36,39-40,42,45H2,1,3-14,16-17H3;1H3;2*1H;/q;-1;;;+2/p-1/b46-19-,48-21-,49-23-,50-25-,51-27-,52-29-,53-31-,54-33-,55-35-,56-37-;;;;
InChIKeyODOPPQCDNDPSIH-NSSGQPEESA-M
XLogP19.52
TPSA82.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds31
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001179.47
LogP ≤ 519.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', '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
carbanide;dichloro-[[5-[3-[2-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-4-(4-methoxy-3-oxobutanoyl)oxy-3,5,6-trimethylphenoxy]-3-oxopropyl]-2-propan-2-yloxoniophenyl]methylidene]ruthenium
CID 157454821
[5-[(2E,6E,10E,14E,18E,22E,26E,30E,34E)-3,7,11,15,19,23,27,31,35,39-decamethyltetraconta-2,6,10,14,18,22,26,30,34,38-decaenyl]-4-hydroxy-2,3-dimethylphenyl] 3-oxopentanoate
CID 88932307
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
[4-iodo-2-(3-methylbut-2-enyl)phenyl] 3-(3-methoxyphenyl)propanoate
CID 135304584
dichloro-[[2-[methanidyl(propan-2-yl)oxonio]-5-[2-(2-methylpropoxy)-2-oxoethyl]phenyl]methylidene]ruthenium
CID 158888116
methyl 3-(3-ethoxy-4-propan-2-yloxyphenyl)propanoate
CID 82186161
methyl 3-(1,3-benzodioxol-5-yl)propanoate
CID 10081775
[4-methyl-2-(3-methylbut-2-enyl)phenyl] hexanoate
CID 142412507
methyl 3-(2,3-dimethyl-1H-indol-5-yl)propanoate
CID 116996350
2-ethyl-4-[(2E,5Z)-10-(3-ethyl-4-methylphenyl)-2,5-dimethyl-8-methylidenedeca-2,5-dienyl]-1-methylbenzene
CID 144526244
methyl 3-(2,5-dimethoxy-3,4-dimethylphenyl)propanoate
CID 116927465

Frequently Asked Questions

What is the IUPAC name of CID 58288917?
The IUPAC name of CID 58288917 (CID 58288917) is not available.
What is the SMILES notation for CID 58288917?
The canonical SMILES for CID 58288917 is [CH3-].[CH]/C(C)=C/C/C(C)=C\C/C(C)=C\C/C(C)=C\C/C(C)=C\C/C(C)=C\C/C(C)=C\C/C(C)=C\C/C(C)=C\C/C(C)=C\Cc1cc(OC(=O)CC(=O)CC)c(C)c(C)c1OC(=O)CCc1ccc([OH+]C(C)C)c(C=[Ru](Cl)Cl)c1.
What is the InChIKey of CID 58288917?
The InChIKey is ODOPPQCDNDPSIH-NSSGQPEESA-M. The full InChI is InChI=1S/C67H90O6.CH3.2ClH.Ru/c1-18-62(68)45-66(70)72-64-44-61(67(59(17)58(64)16)73-65(69)42-39-60-38-41-63(57(15)43-60)71-47(4)5)40-37-56(14)36-35-55(13)34-33-54(12)32-31-53(11)30-29-52(10)28-27-51(9)26-25-50(8)24-23-49(7)22-21-48(6)20-19-46(2)3;;;;/h2,15,19,21,23,25,27,29,31,33,35,37-38,41,43-44,47H,18,20,22,24,26,28,30,32,34,36,39-40,42,45H2,1,3-14,16-17H3;1H3;2*1H;/q;-1;;;+2/p-1/b46-19-,48-21-,49-23-,50-25-,51-27-,52-29-,53-31-,54-33-,55-35-,56-37-;;;;.
What are the key properties of CID 58288917?
CID 58288917 has a molecular weight of 1179.47 g/mol, XLogP of 19.52, 31 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58288917 is sourced from PubChem (CID 58288917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).