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

C67H92Cl2O6Ru — CID 158943389

IUPACdichloro-[[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
SMILESCCC(=O)CC(=O)Oc1cc(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)CC=C(C)C)c(OC(=O)CCc2ccc(OC(C)C)c(C=[Ru](Cl)Cl)c2)c(C)c1C
InChIInChI=1S/C67H92O6.2ClH.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;;;/h15,19,21,23,25,27,29,31,33,35,37-38,41,43-44,47H,18,20,22,24,26,28,30,32,34,36,39-40,42,45H2,1-14,16-17H3;2*1H;/q;;;+2/p-2/b48-21+,49-23+,50-25+,51-27+,52-29+,53-31+,54-33+,55-35+,56-37+;;;
InChIKeyDLEFFIDIZBNUHV-HXYJQLDASA-L
MW1165.44 g/mol
LogP19.52
Rot. Bonds31

About 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

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 (PubChem CID 158943389) has the molecular formula C67H92Cl2O6Ru and a molecular weight of 1165.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedichloro-[[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
PubChem CID158943389
Molecular FormulaC67H92Cl2O6Ru
Molecular Weight1165.44 g/mol
Exact Mass1164.53
IUPAC Namedichloro-[[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
SMILESCCC(=O)CC(=O)Oc1cc(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)CC=C(C)C)c(OC(=O)CCc2ccc(OC(C)C)c(C=[Ru](Cl)Cl)c2)c(C)c1C
InChIInChI=1S/C67H92O6.2ClH.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;;;/h15,19,21,23,25,27,29,31,33,35,37-38,41,43-44,47H,18,20,22,24,26,28,30,32,34,36,39-40,42,45H2,1-14,16-17H3;2*1H;/q;;;+2/p-2/b48-21+,49-23+,50-25+,51-27+,52-29+,53-31+,54-33+,55-35+,56-37+;;;
InChIKeyDLEFFIDIZBNUHV-HXYJQLDASA-L
XLogP19.52
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds31
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001165.44
LogP ≤ 519.52
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'}

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(=O)CC(=O)Oc1cc(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)CC=C(C)C)c(OC(=O)CCc2ccc(OC(C)C)c(C=[Ru](Cl)Cl)c2)c(C)c1C.
What is the InChIKey of 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?
The InChIKey is DLEFFIDIZBNUHV-HXYJQLDASA-L. The full InChI is InChI=1S/C67H92O6.2ClH.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;;;/h15,19,21,23,25,27,29,31,33,35,37-38,41,43-44,47H,18,20,22,24,26,28,30,32,34,36,39-40,42,45H2,1-14,16-17H3;2*1H;/q;;;+2/p-2/b48-21+,49-23+,50-25+,51-27+,52-29+,53-31+,54-33+,55-35+,56-37+;;;.
What are the key properties of 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?
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 has a molecular weight of 1165.44 g/mol, XLogP of 19.52, 31 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158943389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).