bis(4-chloro-2,6-bis(imidazol-1-ylmethyl)phenol);methylsulfinylmethane;bis(palladium(2+));tetrachloride

C36H50Cl6N8O6Pd2S4 — CID 139181553

IUPACbis(4-chloro-2,6-bis(imidazol-1-ylmethyl)phenol);methylsulfinylmethane;bis(palladium(2+));tetrachloride
SMILESCS(C)=O.CS(C)=O.CS(C)=O.CS(C)=O.Oc1c(Cn2ccnc2)cc(Cl)cc1Cn1ccnc1.Oc1c(Cn2ccnc2)cc(Cl)cc1Cn1ccnc1.[Cl-].[Cl-].[Cl-].[Cl-].[Pd+2].[Pd+2]
InChIInChI=1S/2C14H13ClN4O.4C2H6OS.4ClH.2Pd/c2*15-13-5-11(7-18-3-1-16-9-18)14(20)12(6-13)8-19-4-2-17-10-19;4*1-4(2)3;;;;;;/h2*1-6,9-10,20H,7-8H2;4*1-2H3;4*1H;;/q;;;;;;;;;;2*+2/p-4
InChIKeyHMYOAYYYXPWFGX-UHFFFAOYSA-J
MW1244.67 g/mol
LogP-6.94
Rot. Bonds8

About bis(4-chloro-2,6-bis(imidazol-1-ylmethyl)phenol);methylsulfinylmethane;bis(palladium(2+));tetrachloride

bis(4-chloro-2,6-bis(imidazol-1-ylmethyl)phenol);methylsulfinylmethane;bis(palladium(2+));tetrachloride (PubChem CID 139181553) has the molecular formula C36H50Cl6N8O6Pd2S4 and a molecular weight of 1244.67 g/mol. Its IUPAC name is bis(4-chloro-2,6-bis(imidazol-1-ylmethyl)phenol);methylsulfinylmethane;bis(palladium(2+));tetrachloride.

Molecular Properties

Compound Namebis(4-chloro-2,6-bis(imidazol-1-ylmethyl)phenol);methylsulfinylmethane;bis(palladium(2+));tetrachloride
PubChem CID139181553
Molecular FormulaC36H50Cl6N8O6Pd2S4
Molecular Weight1244.67 g/mol
Exact Mass1239.89
IUPAC Namebis(4-chloro-2,6-bis(imidazol-1-ylmethyl)phenol);methylsulfinylmethane;bis(palladium(2+));tetrachloride
SMILESCS(C)=O.CS(C)=O.CS(C)=O.CS(C)=O.Oc1c(Cn2ccnc2)cc(Cl)cc1Cn1ccnc1.Oc1c(Cn2ccnc2)cc(Cl)cc1Cn1ccnc1.[Cl-].[Cl-].[Cl-].[Cl-].[Pd+2].[Pd+2]
InChIInChI=1S/2C14H13ClN4O.4C2H6OS.4ClH.2Pd/c2*15-13-5-11(7-18-3-1-16-9-18)14(20)12(6-13)8-19-4-2-17-10-19;4*1-4(2)3;;;;;;/h2*1-6,9-10,20H,7-8H2;4*1-2H3;4*1H;;/q;;;;;;;;;;2*+2/p-4
InChIKeyHMYOAYYYXPWFGX-UHFFFAOYSA-J
XLogP-6.94
TPSA180.02 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001244.67
LogP ≤ 5-6.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze bis(4-chloro-2,6-bis(imidazol-1-ylmethyl)phenol);methylsulfinylmethane;bis(palladium(2+));tetrachloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-tert-butyl-2-hydroxy-3-(imidazol-1-ylmethyl)benzaldehyde
CID 54768785
3-(imidazol-1-ylmethyl)benzene-1,2-diol
CID 11159799
1-[(4-chloro-2-methoxyphenyl)methyl]imidazole
CID 69219836
2,4-dichloro-5-(imidazol-1-ylmethyl)pyridine
CID 116519118
2-[2-chloro-4-(imidazol-1-ylmethyl)phenyl]acetic acid
CID 171617121
5-[(Z)-4-[3-hydroxy-4-(imidazol-1-ylmethyl)phenyl]hex-3-en-3-yl]-2-(imidazol-1-ylmethyl)phenol
CID 71492325
5-[4-(imidazol-1-ylmethyl)phenyl]benzene-1,2,3-triol
CID 23644764
4-[2-[4-hydroxy-3-(imidazol-1-ylmethyl)phenyl]ethenyl]-2-(imidazol-1-ylmethyl)phenol
CID 67433377
4-(imidazol-1-ylmethyl)benzoate
CID 42555847
6-hydroxy-4-(imidazol-1-ylmethyl)-7-methylchromen-2-one
CID 4838551
bis[4-(imidazol-1-ylmethyl)-3-methoxyphenyl]methanone
CID 57036756
N-[[4-fluoro-3-(imidazol-1-ylmethyl)phenyl]methyl]ethanamine
CID 107456470

Frequently Asked Questions

What is the IUPAC name of bis(4-chloro-2,6-bis(imidazol-1-ylmethyl)phenol);methylsulfinylmethane;bis(palladium(2+));tetrachloride?
The IUPAC name of bis(4-chloro-2,6-bis(imidazol-1-ylmethyl)phenol);methylsulfinylmethane;bis(palladium(2+));tetrachloride (CID 139181553) is bis(4-chloro-2,6-bis(imidazol-1-ylmethyl)phenol);methylsulfinylmethane;bis(palladium(2+));tetrachloride.
What is the SMILES notation for bis(4-chloro-2,6-bis(imidazol-1-ylmethyl)phenol);methylsulfinylmethane;bis(palladium(2+));tetrachloride?
The canonical SMILES for bis(4-chloro-2,6-bis(imidazol-1-ylmethyl)phenol);methylsulfinylmethane;bis(palladium(2+));tetrachloride is CS(C)=O.CS(C)=O.CS(C)=O.CS(C)=O.Oc1c(Cn2ccnc2)cc(Cl)cc1Cn1ccnc1.Oc1c(Cn2ccnc2)cc(Cl)cc1Cn1ccnc1.[Cl-].[Cl-].[Cl-].[Cl-].[Pd+2].[Pd+2].
What is the InChIKey of bis(4-chloro-2,6-bis(imidazol-1-ylmethyl)phenol);methylsulfinylmethane;bis(palladium(2+));tetrachloride?
The InChIKey is HMYOAYYYXPWFGX-UHFFFAOYSA-J. The full InChI is InChI=1S/2C14H13ClN4O.4C2H6OS.4ClH.2Pd/c2*15-13-5-11(7-18-3-1-16-9-18)14(20)12(6-13)8-19-4-2-17-10-19;4*1-4(2)3;;;;;;/h2*1-6,9-10,20H,7-8H2;4*1-2H3;4*1H;;/q;;;;;;;;;;2*+2/p-4.
What are the key properties of bis(4-chloro-2,6-bis(imidazol-1-ylmethyl)phenol);methylsulfinylmethane;bis(palladium(2+));tetrachloride?
bis(4-chloro-2,6-bis(imidazol-1-ylmethyl)phenol);methylsulfinylmethane;bis(palladium(2+));tetrachloride has a molecular weight of 1244.67 g/mol, XLogP of -6.94, 8 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-chloro-2,6-bis(imidazol-1-ylmethyl)phenol);methylsulfinylmethane;bis(palladium(2+));tetrachloride is sourced from PubChem (CID 139181553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).