dichloro-[[2-[(dibenzylazaniumyl)methyl]phenyl]methylidene]ruthenium;6-methoxy-2',2'-dimethyl-1'-[5-methyl-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]spiro[1,2-dihydroindene-3,4'-pyrrolidin-5-ide];iodide

C50H62Cl2IN2ORu- — CID 162733785

IUPACdichloro-[[2-[(dibenzylazaniumyl)methyl]phenyl]methylidene]ruthenium;6-methoxy-2',2'-dimethyl-1'-[5-methyl-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]spiro[1,2-dihydroindene-3,4'-pyrrolidin-5-ide];iodide
SMILESCOc1ccc2c(c1)CCC21[CH-]N(C2=C(C(C)C)C=CC(C)C2C(C)C)C(C)(C)C1.Cl[Ru](Cl)=Cc1ccccc1C[NH+](Cc1ccccc1)Cc1ccccc1.[I-]
InChIInChI=1S/C28H40NO.C22H21N.2ClH.HI.Ru/c1-18(2)23-11-9-20(5)25(19(3)4)26(23)29-17-28(16-27(29,6)7)14-13-21-15-22(30-8)10-12-24(21)28;1-19-10-8-9-15-22(19)18-23(16-20-11-4-2-5-12-20)17-21-13-6-3-7-14-21;;;;/h9-12,15,17-20,25H,13-14,16H2,1-8H3;1-15H,16-18H2;3*1H;/q-1;;;;;+2/p-2
InChIKeyLUYBUAHJPRKJBT-UHFFFAOYSA-L
MW1005.94 g/mol
LogP8.47
Rot. Bonds11

About dichloro-[[2-[(dibenzylazaniumyl)methyl]phenyl]methylidene]ruthenium;6-methoxy-2',2'-dimethyl-1'-[5-methyl-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]spiro[1,2-dihydroindene-3,4'-pyrrolidin-5-ide];iodide

dichloro-[[2-[(dibenzylazaniumyl)methyl]phenyl]methylidene]ruthenium;6-methoxy-2',2'-dimethyl-1'-[5-methyl-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]spiro[1,2-dihydroindene-3,4'-pyrrolidin-5-ide];iodide (PubChem CID 162733785) has the molecular formula C50H62Cl2IN2ORu- and a molecular weight of 1005.94 g/mol. Its IUPAC name is dichloro-[[2-[(dibenzylazaniumyl)methyl]phenyl]methylidene]ruthenium;6-methoxy-2',2'-dimethyl-1'-[5-methyl-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]spiro[1,2-dihydroindene-3,4'-pyrrolidin-5-ide];iodide.

Molecular Properties

Compound Namedichloro-[[2-[(dibenzylazaniumyl)methyl]phenyl]methylidene]ruthenium;6-methoxy-2',2'-dimethyl-1'-[5-methyl-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]spiro[1,2-dihydroindene-3,4'-pyrrolidin-5-ide];iodide
PubChem CID162733785
Molecular FormulaC50H62Cl2IN2ORu-
Molecular Weight1005.94 g/mol
Exact Mass1005.23
IUPAC Namedichloro-[[2-[(dibenzylazaniumyl)methyl]phenyl]methylidene]ruthenium;6-methoxy-2',2'-dimethyl-1'-[5-methyl-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]spiro[1,2-dihydroindene-3,4'-pyrrolidin-5-ide];iodide
SMILESCOc1ccc2c(c1)CCC21[CH-]N(C2=C(C(C)C)C=CC(C)C2C(C)C)C(C)(C)C1.Cl[Ru](Cl)=Cc1ccccc1C[NH+](Cc1ccccc1)Cc1ccccc1.[I-]
InChIInChI=1S/C28H40NO.C22H21N.2ClH.HI.Ru/c1-18(2)23-11-9-20(5)25(19(3)4)26(23)29-17-28(16-27(29,6)7)14-13-21-15-22(30-8)10-12-24(21)28;1-19-10-8-9-15-22(19)18-23(16-20-11-4-2-5-12-20)17-21-13-6-3-7-14-21;;;;/h9-12,15,17-20,25H,13-14,16H2,1-8H3;1-15H,16-18H2;3*1H;/q-1;;;;;+2/p-2
InChIKeyLUYBUAHJPRKJBT-UHFFFAOYSA-L
XLogP8.47
TPSA16.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001005.94
LogP ≤ 58.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dichloro-[[2-[(dibenzylazaniumyl)methyl]phenyl]methylidene]ruthenium;6-methoxy-2',2'-dimethyl-1'-[5-methyl-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]spiro[1,2-dihydroindene-3,4'-pyrrolidin-5-ide];iodide?
The IUPAC name of dichloro-[[2-[(dibenzylazaniumyl)methyl]phenyl]methylidene]ruthenium;6-methoxy-2',2'-dimethyl-1'-[5-methyl-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]spiro[1,2-dihydroindene-3,4'-pyrrolidin-5-ide];iodide (CID 162733785) is dichloro-[[2-[(dibenzylazaniumyl)methyl]phenyl]methylidene]ruthenium;6-methoxy-2',2'-dimethyl-1'-[5-methyl-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]spiro[1,2-dihydroindene-3,4'-pyrrolidin-5-ide];iodide.
What is the SMILES notation for dichloro-[[2-[(dibenzylazaniumyl)methyl]phenyl]methylidene]ruthenium;6-methoxy-2',2'-dimethyl-1'-[5-methyl-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]spiro[1,2-dihydroindene-3,4'-pyrrolidin-5-ide];iodide?
The canonical SMILES for dichloro-[[2-[(dibenzylazaniumyl)methyl]phenyl]methylidene]ruthenium;6-methoxy-2',2'-dimethyl-1'-[5-methyl-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]spiro[1,2-dihydroindene-3,4'-pyrrolidin-5-ide];iodide is COc1ccc2c(c1)CCC21[CH-]N(C2=C(C(C)C)C=CC(C)C2C(C)C)C(C)(C)C1.Cl[Ru](Cl)=Cc1ccccc1C[NH+](Cc1ccccc1)Cc1ccccc1.[I-].
What is the InChIKey of dichloro-[[2-[(dibenzylazaniumyl)methyl]phenyl]methylidene]ruthenium;6-methoxy-2',2'-dimethyl-1'-[5-methyl-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]spiro[1,2-dihydroindene-3,4'-pyrrolidin-5-ide];iodide?
The InChIKey is LUYBUAHJPRKJBT-UHFFFAOYSA-L. The full InChI is InChI=1S/C28H40NO.C22H21N.2ClH.HI.Ru/c1-18(2)23-11-9-20(5)25(19(3)4)26(23)29-17-28(16-27(29,6)7)14-13-21-15-22(30-8)10-12-24(21)28;1-19-10-8-9-15-22(19)18-23(16-20-11-4-2-5-12-20)17-21-13-6-3-7-14-21;;;;/h9-12,15,17-20,25H,13-14,16H2,1-8H3;1-15H,16-18H2;3*1H;/q-1;;;;;+2/p-2.
What are the key properties of dichloro-[[2-[(dibenzylazaniumyl)methyl]phenyl]methylidene]ruthenium;6-methoxy-2',2'-dimethyl-1'-[5-methyl-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]spiro[1,2-dihydroindene-3,4'-pyrrolidin-5-ide];iodide?
dichloro-[[2-[(dibenzylazaniumyl)methyl]phenyl]methylidene]ruthenium;6-methoxy-2',2'-dimethyl-1'-[5-methyl-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]spiro[1,2-dihydroindene-3,4'-pyrrolidin-5-ide];iodide has a molecular weight of 1005.94 g/mol, XLogP of 8.47, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dichloro-[[2-[(dibenzylazaniumyl)methyl]phenyl]methylidene]ruthenium;6-methoxy-2',2'-dimethyl-1'-[5-methyl-2,6-di(propan-2-yl)cyclohexa-1,3-dien-1-yl]spiro[1,2-dihydroindene-3,4'-pyrrolidin-5-ide];iodide is sourced from PubChem (CID 162733785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).