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

C78H116Cl2O7Ru — CID 157454821

IUPACcarbanide;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
SMILESCOCC(=O)CC(=O)Oc1c(C)c(C)c(OC(=O)CCc2ccc([OH+]C(C)C)c(C=[Ru](Cl)Cl)c2)c(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)c1C.[CH3-]
InChIInChI=1S/C77H112O7.CH3.2ClH.Ru/c1-55(2)28-19-29-57(5)30-20-31-58(6)32-21-33-59(7)34-22-35-60(8)36-23-37-61(9)38-24-39-62(10)40-25-41-63(11)42-26-43-64(12)44-27-45-65(13)46-49-72-69(17)76(84-75(80)53-71(78)54-81-18)67(15)68(16)77(72)83-74(79)51-48-70-47-50-73(66(14)52-70)82-56(3)4;;;;/h14,28,30,32,34,36,38,40,42,44,46-47,50,52,56H,19-27,29,31,33,35,37,39,41,43,45,48-49,51,53-54H2,1-13,15-18H3;1H3;2*1H;/q;-1;;;+2/p-1/b57-30+,58-32+,59-34+,60-36+,61-38+,62-40+,63-42+,64-44+,65-46+;;;;
InChIKeyXPABZGCFWNGFET-BKARRTHASA-M
MW1337.75 g/mol
LogP22.88
Rot. Bonds41

About 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

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 (PubChem CID 157454821) has the molecular formula C78H116Cl2O7Ru and a molecular weight of 1337.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namecarbanide;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
PubChem CID157454821
Molecular FormulaC78H116Cl2O7Ru
Molecular Weight1337.75 g/mol
Exact Mass1336.71
IUPAC Namecarbanide;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
SMILESCOCC(=O)CC(=O)Oc1c(C)c(C)c(OC(=O)CCc2ccc([OH+]C(C)C)c(C=[Ru](Cl)Cl)c2)c(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)c1C.[CH3-]
InChIInChI=1S/C77H112O7.CH3.2ClH.Ru/c1-55(2)28-19-29-57(5)30-20-31-58(6)32-21-33-59(7)34-22-35-60(8)36-23-37-61(9)38-24-39-62(10)40-25-41-63(11)42-26-43-64(12)44-27-45-65(13)46-49-72-69(17)76(84-75(80)53-71(78)54-81-18)67(15)68(16)77(72)83-74(79)51-48-70-47-50-73(66(14)52-70)82-56(3)4;;;;/h14,28,30,32,34,36,38,40,42,44,46-47,50,52,56H,19-27,29,31,33,35,37,39,41,43,45,48-49,51,53-54H2,1-13,15-18H3;1H3;2*1H;/q;-1;;;+2/p-1/b57-30+,58-32+,59-34+,60-36+,61-38+,62-40+,63-42+,64-44+,65-46+;;;;
InChIKeyXPABZGCFWNGFET-BKARRTHASA-M
XLogP22.88
TPSA91.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds41
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001337.75
LogP ≤ 522.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

Analyze 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 with MolForge

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Related Compounds

CID 58288917
CID 58288917
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
[4-butanoyloxy-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]-2,3-dimethoxy-6-methylphenyl] butanoate
CID 134474929
[2-methyl-4-propanoyloxy-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]naphthalen-1-yl] propanoate
CID 134474900
[4-acetyloxy-2-methyl-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]naphthalen-1-yl] acetate
CID 5379593
1,2-dimethoxy-3,4,6-trimethyl-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzene
CID 89245870
[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
4-[4-(3-carboxypropanoyloxy)-3-[(3R,6E,10E)-3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl]-2,5,6-trimethylphenoxy]-4-oxobutanoic acid
CID 134475038
2-methyl-1,4-bis[1-(2-methylpropoxy)ethoxy]-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]naphthalene
CID 102269714
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
[2,4,5-triacetyloxy-3-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)phenyl] acetate
CID 139711955
[4-(2,2-dimethylpropanoyloxy)-3-[(6E,10E)-3-hydroxy-3,7,11,15-tetramethylhexadeca-6,10,14-trienyl]-2,5,6-trimethylphenyl] 2,2-dimethylpropanoate
CID 146478351

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COCC(=O)CC(=O)Oc1c(C)c(C)c(OC(=O)CCc2ccc([OH+]C(C)C)c(C=[Ru](Cl)Cl)c2)c(C/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)c1C.[CH3-].
What is the InChIKey of 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?
The InChIKey is XPABZGCFWNGFET-BKARRTHASA-M. The full InChI is InChI=1S/C77H112O7.CH3.2ClH.Ru/c1-55(2)28-19-29-57(5)30-20-31-58(6)32-21-33-59(7)34-22-35-60(8)36-23-37-61(9)38-24-39-62(10)40-25-41-63(11)42-26-43-64(12)44-27-45-65(13)46-49-72-69(17)76(84-75(80)53-71(78)54-81-18)67(15)68(16)77(72)83-74(79)51-48-70-47-50-73(66(14)52-70)82-56(3)4;;;;/h14,28,30,32,34,36,38,40,42,44,46-47,50,52,56H,19-27,29,31,33,35,37,39,41,43,45,48-49,51,53-54H2,1-13,15-18H3;1H3;2*1H;/q;-1;;;+2/p-1/b57-30+,58-32+,59-34+,60-36+,61-38+,62-40+,63-42+,64-44+,65-46+;;;;.
What are the key properties of 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?
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 has a molecular weight of 1337.75 g/mol, XLogP of 22.88, 41 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157454821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).