dichloro-[[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]methylidene]ruthenium;dichloro(3-hydroxypropylidene)ruthenium;tetrakis(tricyclohexylphosphanium)

C87H151Cl4NO5P4Ru2+4 — CID 161390766

IUPACdichloro-[[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]methylidene]ruthenium;dichloro(3-hydroxypropylidene)ruthenium;tetrakis(tricyclohexylphosphanium)
SMILESC1CCC([PH+](C2CCCCC2)C2CCCCC2)CC1.C1CCC([PH+](C2CCCCC2)C2CCCCC2)CC1.C1CCC([PH+](C2CCCCC2)C2CCCCC2)CC1.C1CCC([PH+](C2CCCCC2)C2CCCCC2)CC1.O=C(ON1C(=O)CCC1=O)c1ccc(C=[Ru](Cl)Cl)cc1.OCCC=[Ru](Cl)Cl
InChIInChI=1S/4C18H33P.C12H9NO4.C3H6O.4ClH.2Ru/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-8-2-4-9(5-3-8)12(16)17-13-10(14)6-7-11(13)15;1-2-3-4;;;;;;/h4*16-18H,1-15H2;1-5H,6-7H2;1,4H,2-3H2;4*1H;;/q;;;;;;;;;;2*+2
InChIKeyWARWHRMXNJOASQ-UHFFFAOYSA-N
MW1759.02 g/mol
LogP27.88
Rot. Bonds17

About dichloro-[[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]methylidene]ruthenium;dichloro(3-hydroxypropylidene)ruthenium;tetrakis(tricyclohexylphosphanium)

dichloro-[[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]methylidene]ruthenium;dichloro(3-hydroxypropylidene)ruthenium;tetrakis(tricyclohexylphosphanium) (PubChem CID 161390766) has the molecular formula C87H151Cl4NO5P4Ru2+4 and a molecular weight of 1759.02 g/mol. Its IUPAC name is dichloro-[[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]methylidene]ruthenium;dichloro(3-hydroxypropylidene)ruthenium;tetrakis(tricyclohexylphosphanium).

Molecular Properties

Compound Namedichloro-[[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]methylidene]ruthenium;dichloro(3-hydroxypropylidene)ruthenium;tetrakis(tricyclohexylphosphanium)
PubChem CID161390766
Molecular FormulaC87H151Cl4NO5P4Ru2+4
Molecular Weight1759.02 g/mol
Exact Mass1757.74
IUPAC Namedichloro-[[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]methylidene]ruthenium;dichloro(3-hydroxypropylidene)ruthenium;tetrakis(tricyclohexylphosphanium)
SMILESC1CCC([PH+](C2CCCCC2)C2CCCCC2)CC1.C1CCC([PH+](C2CCCCC2)C2CCCCC2)CC1.C1CCC([PH+](C2CCCCC2)C2CCCCC2)CC1.C1CCC([PH+](C2CCCCC2)C2CCCCC2)CC1.O=C(ON1C(=O)CCC1=O)c1ccc(C=[Ru](Cl)Cl)cc1.OCCC=[Ru](Cl)Cl
InChIInChI=1S/4C18H33P.C12H9NO4.C3H6O.4ClH.2Ru/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-8-2-4-9(5-3-8)12(16)17-13-10(14)6-7-11(13)15;1-2-3-4;;;;;;/h4*16-18H,1-15H2;1-5H,6-7H2;1,4H,2-3H2;4*1H;;/q;;;;;;;;;;2*+2
InChIKeyWARWHRMXNJOASQ-UHFFFAOYSA-N
XLogP27.88
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms103
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001759.02
LogP ≤ 527.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dichloro-[[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]methylidene]ruthenium;dichloro(3-hydroxypropylidene)ruthenium;tetrakis(tricyclohexylphosphanium)?
The IUPAC name of dichloro-[[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]methylidene]ruthenium;dichloro(3-hydroxypropylidene)ruthenium;tetrakis(tricyclohexylphosphanium) (CID 161390766) is dichloro-[[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]methylidene]ruthenium;dichloro(3-hydroxypropylidene)ruthenium;tetrakis(tricyclohexylphosphanium).
What is the SMILES notation for dichloro-[[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]methylidene]ruthenium;dichloro(3-hydroxypropylidene)ruthenium;tetrakis(tricyclohexylphosphanium)?
The canonical SMILES for dichloro-[[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]methylidene]ruthenium;dichloro(3-hydroxypropylidene)ruthenium;tetrakis(tricyclohexylphosphanium) is C1CCC([PH+](C2CCCCC2)C2CCCCC2)CC1.C1CCC([PH+](C2CCCCC2)C2CCCCC2)CC1.C1CCC([PH+](C2CCCCC2)C2CCCCC2)CC1.C1CCC([PH+](C2CCCCC2)C2CCCCC2)CC1.O=C(ON1C(=O)CCC1=O)c1ccc(C=[Ru](Cl)Cl)cc1.OCCC=[Ru](Cl)Cl.
What is the InChIKey of dichloro-[[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]methylidene]ruthenium;dichloro(3-hydroxypropylidene)ruthenium;tetrakis(tricyclohexylphosphanium)?
The InChIKey is WARWHRMXNJOASQ-UHFFFAOYSA-N. The full InChI is InChI=1S/4C18H33P.C12H9NO4.C3H6O.4ClH.2Ru/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-8-2-4-9(5-3-8)12(16)17-13-10(14)6-7-11(13)15;1-2-3-4;;;;;;/h4*16-18H,1-15H2;1-5H,6-7H2;1,4H,2-3H2;4*1H;;/q;;;;;;;;;;2*+2.
What are the key properties of dichloro-[[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]methylidene]ruthenium;dichloro(3-hydroxypropylidene)ruthenium;tetrakis(tricyclohexylphosphanium)?
dichloro-[[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]methylidene]ruthenium;dichloro(3-hydroxypropylidene)ruthenium;tetrakis(tricyclohexylphosphanium) has a molecular weight of 1759.02 g/mol, XLogP of 27.88, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dichloro-[[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]methylidene]ruthenium;dichloro(3-hydroxypropylidene)ruthenium;tetrakis(tricyclohexylphosphanium) is sourced from PubChem (CID 161390766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).