carbanide;chloro-[(2-propoxyphenyl)methylidene]ruthenium;(4S)-1-(2,6-diethylcyclohexa-1,5-dien-1-yl)-2,2,4-trimethyl-4-phenylpyrrolidin-5-ide

C34H47ClNORu-2 — CID 162436243

IUPACcarbanide;chloro-[(2-propoxyphenyl)methylidene]ruthenium;(4S)-1-(2,6-diethylcyclohexa-1,5-dien-1-yl)-2,2,4-trimethyl-4-phenylpyrrolidin-5-ide
SMILESCCC1=CCCC(CC)=C1N1[CH-][C@](C)(c2ccccc2)CC1(C)C.CCCOc1ccccc1/C=[Ru]\Cl.[CH3-]
InChIInChI=1S/C23H32N.C10H12O.CH3.ClH.Ru/c1-6-18-12-11-13-19(7-2)21(18)24-17-23(5,16-22(24,3)4)20-14-9-8-10-15-20;1-3-8-11-10-7-5-4-6-9(10)2;;;/h8-10,12,14-15,17H,6-7,11,13,16H2,1-5H3;2,4-7H,3,8H2,1H3;1H3;1H;/q-1;;-1;;+1/p-1/t23-;;;;/m1..../s1
InChIKeyRHBTXLYODDBTIP-SKROYXCESA-M
MW622.28 g/mol
LogP9.70
Rot. Bonds8

About carbanide;chloro-[(2-propoxyphenyl)methylidene]ruthenium;(4S)-1-(2,6-diethylcyclohexa-1,5-dien-1-yl)-2,2,4-trimethyl-4-phenylpyrrolidin-5-ide

carbanide;chloro-[(2-propoxyphenyl)methylidene]ruthenium;(4S)-1-(2,6-diethylcyclohexa-1,5-dien-1-yl)-2,2,4-trimethyl-4-phenylpyrrolidin-5-ide (PubChem CID 162436243) has the molecular formula C34H47ClNORu-2 and a molecular weight of 622.28 g/mol. Its IUPAC name is carbanide;chloro-[(2-propoxyphenyl)methylidene]ruthenium;(4S)-1-(2,6-diethylcyclohexa-1,5-dien-1-yl)-2,2,4-trimethyl-4-phenylpyrrolidin-5-ide.

Molecular Properties

Compound Namecarbanide;chloro-[(2-propoxyphenyl)methylidene]ruthenium;(4S)-1-(2,6-diethylcyclohexa-1,5-dien-1-yl)-2,2,4-trimethyl-4-phenylpyrrolidin-5-ide
PubChem CID162436243
Molecular FormulaC34H47ClNORu-2
Molecular Weight622.28 g/mol
Exact Mass622.24
IUPAC Namecarbanide;chloro-[(2-propoxyphenyl)methylidene]ruthenium;(4S)-1-(2,6-diethylcyclohexa-1,5-dien-1-yl)-2,2,4-trimethyl-4-phenylpyrrolidin-5-ide
SMILESCCC1=CCCC(CC)=C1N1[CH-][C@](C)(c2ccccc2)CC1(C)C.CCCOc1ccccc1/C=[Ru]\Cl.[CH3-]
InChIInChI=1S/C23H32N.C10H12O.CH3.ClH.Ru/c1-6-18-12-11-13-19(7-2)21(18)24-17-23(5,16-22(24,3)4)20-14-9-8-10-15-20;1-3-8-11-10-7-5-4-6-9(10)2;;;/h8-10,12,14-15,17H,6-7,11,13,16H2,1-5H3;2,4-7H,3,8H2,1H3;1H3;1H;/q-1;;-1;;+1/p-1/t23-;;;;/m1..../s1
InChIKeyRHBTXLYODDBTIP-SKROYXCESA-M
XLogP9.70
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.28
LogP ≤ 59.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of carbanide;chloro-[(2-propoxyphenyl)methylidene]ruthenium;(4S)-1-(2,6-diethylcyclohexa-1,5-dien-1-yl)-2,2,4-trimethyl-4-phenylpyrrolidin-5-ide?
The IUPAC name of carbanide;chloro-[(2-propoxyphenyl)methylidene]ruthenium;(4S)-1-(2,6-diethylcyclohexa-1,5-dien-1-yl)-2,2,4-trimethyl-4-phenylpyrrolidin-5-ide (CID 162436243) is carbanide;chloro-[(2-propoxyphenyl)methylidene]ruthenium;(4S)-1-(2,6-diethylcyclohexa-1,5-dien-1-yl)-2,2,4-trimethyl-4-phenylpyrrolidin-5-ide.
What is the SMILES notation for carbanide;chloro-[(2-propoxyphenyl)methylidene]ruthenium;(4S)-1-(2,6-diethylcyclohexa-1,5-dien-1-yl)-2,2,4-trimethyl-4-phenylpyrrolidin-5-ide?
The canonical SMILES for carbanide;chloro-[(2-propoxyphenyl)methylidene]ruthenium;(4S)-1-(2,6-diethylcyclohexa-1,5-dien-1-yl)-2,2,4-trimethyl-4-phenylpyrrolidin-5-ide is CCC1=CCCC(CC)=C1N1[CH-][C@](C)(c2ccccc2)CC1(C)C.CCCOc1ccccc1/C=[Ru]\Cl.[CH3-].
What is the InChIKey of carbanide;chloro-[(2-propoxyphenyl)methylidene]ruthenium;(4S)-1-(2,6-diethylcyclohexa-1,5-dien-1-yl)-2,2,4-trimethyl-4-phenylpyrrolidin-5-ide?
The InChIKey is RHBTXLYODDBTIP-SKROYXCESA-M. The full InChI is InChI=1S/C23H32N.C10H12O.CH3.ClH.Ru/c1-6-18-12-11-13-19(7-2)21(18)24-17-23(5,16-22(24,3)4)20-14-9-8-10-15-20;1-3-8-11-10-7-5-4-6-9(10)2;;;/h8-10,12,14-15,17H,6-7,11,13,16H2,1-5H3;2,4-7H,3,8H2,1H3;1H3;1H;/q-1;;-1;;+1/p-1/t23-;;;;/m1..../s1.
What are the key properties of carbanide;chloro-[(2-propoxyphenyl)methylidene]ruthenium;(4S)-1-(2,6-diethylcyclohexa-1,5-dien-1-yl)-2,2,4-trimethyl-4-phenylpyrrolidin-5-ide?
carbanide;chloro-[(2-propoxyphenyl)methylidene]ruthenium;(4S)-1-(2,6-diethylcyclohexa-1,5-dien-1-yl)-2,2,4-trimethyl-4-phenylpyrrolidin-5-ide has a molecular weight of 622.28 g/mol, XLogP of 9.70, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;chloro-[(2-propoxyphenyl)methylidene]ruthenium;(4S)-1-(2,6-diethylcyclohexa-1,5-dien-1-yl)-2,2,4-trimethyl-4-phenylpyrrolidin-5-ide is sourced from PubChem (CID 162436243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).