dichloro-[(2-propoxyphenyl)methylidene]ruthenium;(4R)-2,2,4-trimethyl-4-naphthalen-1-yl-1-[(3Z,5Z)-3-propylhepta-1,3,5-trien-2-yl]pyrrolidin-5-ide

C37H46Cl2NORu- — CID 162436219

IUPACdichloro-[(2-propoxyphenyl)methylidene]ruthenium;(4R)-2,2,4-trimethyl-4-naphthalen-1-yl-1-[(3Z,5Z)-3-propylhepta-1,3,5-trien-2-yl]pyrrolidin-5-ide
SMILESC=C(/C(=C\C=C/C)CCC)N1[CH-][C@@](C)(c2cccc3ccccc23)CC1(C)C.CCCOc1ccccc1C=[Ru](Cl)Cl
InChIInChI=1S/C27H34N.C10H12O.2ClH.Ru/c1-7-9-14-22(13-8-2)21(3)28-20-27(6,19-26(28,4)5)25-18-12-16-23-15-10-11-17-24(23)25;1-3-8-11-10-7-5-4-6-9(10)2;;;/h7,9-12,14-18,20H,3,8,13,19H2,1-2,4-6H3;2,4-7H,3,8H2,1H3;2*1H;/q-1;;;;+2/p-2/b9-7-,22-14-;;;;/t27-;;;;/m0..../s1
InChIKeyWSURIZUGELTUCS-FKSKRXKESA-L
MW692.76 g/mol
LogP11.11
Rot. Bonds10

About dichloro-[(2-propoxyphenyl)methylidene]ruthenium;(4R)-2,2,4-trimethyl-4-naphthalen-1-yl-1-[(3Z,5Z)-3-propylhepta-1,3,5-trien-2-yl]pyrrolidin-5-ide

dichloro-[(2-propoxyphenyl)methylidene]ruthenium;(4R)-2,2,4-trimethyl-4-naphthalen-1-yl-1-[(3Z,5Z)-3-propylhepta-1,3,5-trien-2-yl]pyrrolidin-5-ide (PubChem CID 162436219) has the molecular formula C37H46Cl2NORu- and a molecular weight of 692.76 g/mol. Its IUPAC name is dichloro-[(2-propoxyphenyl)methylidene]ruthenium;(4R)-2,2,4-trimethyl-4-naphthalen-1-yl-1-[(3Z,5Z)-3-propylhepta-1,3,5-trien-2-yl]pyrrolidin-5-ide.

Molecular Properties

Compound Namedichloro-[(2-propoxyphenyl)methylidene]ruthenium;(4R)-2,2,4-trimethyl-4-naphthalen-1-yl-1-[(3Z,5Z)-3-propylhepta-1,3,5-trien-2-yl]pyrrolidin-5-ide
PubChem CID162436219
Molecular FormulaC37H46Cl2NORu-
Molecular Weight692.76 g/mol
Exact Mass692.20
IUPAC Namedichloro-[(2-propoxyphenyl)methylidene]ruthenium;(4R)-2,2,4-trimethyl-4-naphthalen-1-yl-1-[(3Z,5Z)-3-propylhepta-1,3,5-trien-2-yl]pyrrolidin-5-ide
SMILESC=C(/C(=C\C=C/C)CCC)N1[CH-][C@@](C)(c2cccc3ccccc23)CC1(C)C.CCCOc1ccccc1C=[Ru](Cl)Cl
InChIInChI=1S/C27H34N.C10H12O.2ClH.Ru/c1-7-9-14-22(13-8-2)21(3)28-20-27(6,19-26(28,4)5)25-18-12-16-23-15-10-11-17-24(23)25;1-3-8-11-10-7-5-4-6-9(10)2;;;/h7,9-12,14-18,20H,3,8,13,19H2,1-2,4-6H3;2,4-7H,3,8H2,1H3;2*1H;/q-1;;;;+2/p-2/b9-7-,22-14-;;;;/t27-;;;;/m0..../s1
InChIKeyWSURIZUGELTUCS-FKSKRXKESA-L
XLogP11.11
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.76
LogP ≤ 511.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dichloro-[(2-propoxyphenyl)methylidene]ruthenium;(4R)-2,2,4-trimethyl-4-naphthalen-1-yl-1-[(3Z,5Z)-3-propylhepta-1,3,5-trien-2-yl]pyrrolidin-5-ide?
The IUPAC name of dichloro-[(2-propoxyphenyl)methylidene]ruthenium;(4R)-2,2,4-trimethyl-4-naphthalen-1-yl-1-[(3Z,5Z)-3-propylhepta-1,3,5-trien-2-yl]pyrrolidin-5-ide (CID 162436219) is dichloro-[(2-propoxyphenyl)methylidene]ruthenium;(4R)-2,2,4-trimethyl-4-naphthalen-1-yl-1-[(3Z,5Z)-3-propylhepta-1,3,5-trien-2-yl]pyrrolidin-5-ide.
What is the SMILES notation for dichloro-[(2-propoxyphenyl)methylidene]ruthenium;(4R)-2,2,4-trimethyl-4-naphthalen-1-yl-1-[(3Z,5Z)-3-propylhepta-1,3,5-trien-2-yl]pyrrolidin-5-ide?
The canonical SMILES for dichloro-[(2-propoxyphenyl)methylidene]ruthenium;(4R)-2,2,4-trimethyl-4-naphthalen-1-yl-1-[(3Z,5Z)-3-propylhepta-1,3,5-trien-2-yl]pyrrolidin-5-ide is C=C(/C(=C\C=C/C)CCC)N1[CH-][C@@](C)(c2cccc3ccccc23)CC1(C)C.CCCOc1ccccc1C=[Ru](Cl)Cl.
What is the InChIKey of dichloro-[(2-propoxyphenyl)methylidene]ruthenium;(4R)-2,2,4-trimethyl-4-naphthalen-1-yl-1-[(3Z,5Z)-3-propylhepta-1,3,5-trien-2-yl]pyrrolidin-5-ide?
The InChIKey is WSURIZUGELTUCS-FKSKRXKESA-L. The full InChI is InChI=1S/C27H34N.C10H12O.2ClH.Ru/c1-7-9-14-22(13-8-2)21(3)28-20-27(6,19-26(28,4)5)25-18-12-16-23-15-10-11-17-24(23)25;1-3-8-11-10-7-5-4-6-9(10)2;;;/h7,9-12,14-18,20H,3,8,13,19H2,1-2,4-6H3;2,4-7H,3,8H2,1H3;2*1H;/q-1;;;;+2/p-2/b9-7-,22-14-;;;;/t27-;;;;/m0..../s1.
What are the key properties of dichloro-[(2-propoxyphenyl)methylidene]ruthenium;(4R)-2,2,4-trimethyl-4-naphthalen-1-yl-1-[(3Z,5Z)-3-propylhepta-1,3,5-trien-2-yl]pyrrolidin-5-ide?
dichloro-[(2-propoxyphenyl)methylidene]ruthenium;(4R)-2,2,4-trimethyl-4-naphthalen-1-yl-1-[(3Z,5Z)-3-propylhepta-1,3,5-trien-2-yl]pyrrolidin-5-ide has a molecular weight of 692.76 g/mol, XLogP of 11.11, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dichloro-[(2-propoxyphenyl)methylidene]ruthenium;(4R)-2,2,4-trimethyl-4-naphthalen-1-yl-1-[(3Z,5Z)-3-propylhepta-1,3,5-trien-2-yl]pyrrolidin-5-ide is sourced from PubChem (CID 162436219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).