[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-(3-phenylinden-1-ylidene)ruthenium;(6Z)-6-[(2-methylanilino)methylidene]cyclohexa-2,4-dien-1-one;hydrochloride

C50H49ClN3ORu- — CID 163341932

IUPAC[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-(3-phenylinden-1-ylidene)ruthenium;(6Z)-6-[(2-methylanilino)methylidene]cyclohexa-2,4-dien-1-one;hydrochloride
SMILESCc1cc(C)c(N2CCN(c3c(C)cc(C)cc3C)C2=[Ru]=C2C=C(c3ccccc3)c3ccccc32)c(C)c1.Cc1ccccc1N/C=C1/[C-]=CC=CC1=O.Cl
InChIInChI=1S/C21H26N2.C15H10.C14H12NO.ClH.Ru/c1-14-9-16(3)20(17(4)10-14)22-7-8-23(13-22)21-18(5)11-15(2)12-19(21)6;1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)15;1-11-6-2-4-8-13(11)15-10-12-7-3-5-9-14(12)16;;/h9-12H,7-8H2,1-6H3;1-9,11H;2-6,8-10,15H,1H3;1H;/q;;-1;;/b;;12-10-;;
InChIKeyYDFNHYNMJWHGME-XENOINLRSA-N
MW844.49 g/mol
LogP10.91
Rot. Bonds5

About [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-(3-phenylinden-1-ylidene)ruthenium;(6Z)-6-[(2-methylanilino)methylidene]cyclohexa-2,4-dien-1-one;hydrochloride

[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-(3-phenylinden-1-ylidene)ruthenium;(6Z)-6-[(2-methylanilino)methylidene]cyclohexa-2,4-dien-1-one;hydrochloride (PubChem CID 163341932) has the molecular formula C50H49ClN3ORu- and a molecular weight of 844.49 g/mol. Its IUPAC name is [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-(3-phenylinden-1-ylidene)ruthenium;(6Z)-6-[(2-methylanilino)methylidene]cyclohexa-2,4-dien-1-one;hydrochloride.

Molecular Properties

Compound Name[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-(3-phenylinden-1-ylidene)ruthenium;(6Z)-6-[(2-methylanilino)methylidene]cyclohexa-2,4-dien-1-one;hydrochloride
PubChem CID163341932
Molecular FormulaC50H49ClN3ORu-
Molecular Weight844.49 g/mol
Exact Mass844.26
IUPAC Name[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-(3-phenylinden-1-ylidene)ruthenium;(6Z)-6-[(2-methylanilino)methylidene]cyclohexa-2,4-dien-1-one;hydrochloride
SMILESCc1cc(C)c(N2CCN(c3c(C)cc(C)cc3C)C2=[Ru]=C2C=C(c3ccccc3)c3ccccc32)c(C)c1.Cc1ccccc1N/C=C1/[C-]=CC=CC1=O.Cl
InChIInChI=1S/C21H26N2.C15H10.C14H12NO.ClH.Ru/c1-14-9-16(3)20(17(4)10-14)22-7-8-23(13-22)21-18(5)11-15(2)12-19(21)6;1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)15;1-11-6-2-4-8-13(11)15-10-12-7-3-5-9-14(12)16;;/h9-12H,7-8H2,1-6H3;1-9,11H;2-6,8-10,15H,1H3;1H;/q;;-1;;/b;;12-10-;;
InChIKeyYDFNHYNMJWHGME-XENOINLRSA-N
XLogP10.91
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.49
LogP ≤ 510.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-(3-phenylinden-1-ylidene)ruthenium;tricyclohexylphosphane;dichloride
CID 46186636
[4-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-2,3-dichlorocyclohexa-1,5-dien-1-yl]-diphenyl-(3-phenylinden-1-ylidene)-λ5-phosphane;ruthenium(2+)
CID 175897774
1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;chloro-(3-phenylinden-1-ylidene)ruthenium;tricyclohexylphosphanium
CID 58568259
acetonitrile;1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-(3-phenylinden-1-ylidene)ruthenium
CID 154612121
1,3,5-trimethyl-2-(2-phenylphenyl)benzene
CID 18795387
2-[2-(2,4,6-trimethylphenyl)phenyl]cyclohexa-2,5-diene-1,4-dione
CID 175597368
1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-(3-phenylinden-1-ylidene)ruthenium;pyridine
CID 59574881
1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ide;dichloro-(3-phenylinden-1-ylidene)ruthenium;triphenylphosphane
CID 11158877
benzylidene-[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]ruthenium;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;dichloride
CID 87986955
bis(1,3-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide);bis(naphthalene-1,4-dione);bis(palladium)
CID 22836588
(2S)-N-(2-phenylphenyl)-2-[4-(2,4,6-trimethylphenyl)sulfonylpiperazin-1-yl]propanamide
CID 97067590
hydrogen sulfite;sulfane;1,3,5-trimethyl-2-(2-phenylphenyl)benzene
CID 174726778

Frequently Asked Questions

What is the IUPAC name of [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-(3-phenylinden-1-ylidene)ruthenium;(6Z)-6-[(2-methylanilino)methylidene]cyclohexa-2,4-dien-1-one;hydrochloride?
The IUPAC name of [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-(3-phenylinden-1-ylidene)ruthenium;(6Z)-6-[(2-methylanilino)methylidene]cyclohexa-2,4-dien-1-one;hydrochloride (CID 163341932) is [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-(3-phenylinden-1-ylidene)ruthenium;(6Z)-6-[(2-methylanilino)methylidene]cyclohexa-2,4-dien-1-one;hydrochloride.
What is the SMILES notation for [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-(3-phenylinden-1-ylidene)ruthenium;(6Z)-6-[(2-methylanilino)methylidene]cyclohexa-2,4-dien-1-one;hydrochloride?
The canonical SMILES for [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-(3-phenylinden-1-ylidene)ruthenium;(6Z)-6-[(2-methylanilino)methylidene]cyclohexa-2,4-dien-1-one;hydrochloride is Cc1cc(C)c(N2CCN(c3c(C)cc(C)cc3C)C2=[Ru]=C2C=C(c3ccccc3)c3ccccc32)c(C)c1.Cc1ccccc1N/C=C1/[C-]=CC=CC1=O.Cl.
What is the InChIKey of [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-(3-phenylinden-1-ylidene)ruthenium;(6Z)-6-[(2-methylanilino)methylidene]cyclohexa-2,4-dien-1-one;hydrochloride?
The InChIKey is YDFNHYNMJWHGME-XENOINLRSA-N. The full InChI is InChI=1S/C21H26N2.C15H10.C14H12NO.ClH.Ru/c1-14-9-16(3)20(17(4)10-14)22-7-8-23(13-22)21-18(5)11-15(2)12-19(21)6;1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)15;1-11-6-2-4-8-13(11)15-10-12-7-3-5-9-14(12)16;;/h9-12H,7-8H2,1-6H3;1-9,11H;2-6,8-10,15H,1H3;1H;/q;;-1;;/b;;12-10-;;.
What are the key properties of [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-(3-phenylinden-1-ylidene)ruthenium;(6Z)-6-[(2-methylanilino)methylidene]cyclohexa-2,4-dien-1-one;hydrochloride?
[1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-(3-phenylinden-1-ylidene)ruthenium;(6Z)-6-[(2-methylanilino)methylidene]cyclohexa-2,4-dien-1-one;hydrochloride has a molecular weight of 844.49 g/mol, XLogP of 10.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3-bis(2,4,6-trimethylphenyl)imidazolidin-2-ylidene]-(3-phenylinden-1-ylidene)ruthenium;(6Z)-6-[(2-methylanilino)methylidene]cyclohexa-2,4-dien-1-one;hydrochloride is sourced from PubChem (CID 163341932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).