benzenethiolate;tris(dichloromethane);bis(methyl 4-(2-phenyl-6-pyridin-2-yl-4-pyridinyl)benzoate);bis(platinum(2+))

C63H50Cl6N4O4Pt2S2 — CID 139126422

IUPACbenzenethiolate;tris(dichloromethane);bis(methyl 4-(2-phenyl-6-pyridin-2-yl-4-pyridinyl)benzoate);bis(platinum(2+))
SMILESCOC(=O)c1ccc(-c2cc(-c3[c-]cccc3)nc(-c3ccccn3)c2)cc1.COC(=O)c1ccc(-c2cc(-c3[c-]cccc3)nc(-c3ccccn3)c2)cc1.ClCCl.ClCCl.ClCCl.[Pt+2].[Pt+2].[S-]c1ccccc1.[S-]c1ccccc1
InChIInChI=1S/2C24H17N2O2.2C6H6S.3CH2Cl2.2Pt/c2*1-28-24(27)19-12-10-17(11-13-19)20-15-22(18-7-3-2-4-8-18)26-23(16-20)21-9-5-6-14-25-21;2*7-6-4-2-1-3-5-6;3*2-1-3;;/h2*2-7,9-16H,1H3;2*1-5,7H;3*1H2;;/q2*-1;;;;;;2*+2/p-2
InChIKeyJOYWCLIQUYBXTK-UHFFFAOYSA-L
MW1594.12 g/mol
LogP17.57
Rot. Bonds8

About benzenethiolate;tris(dichloromethane);bis(methyl 4-(2-phenyl-6-pyridin-2-yl-4-pyridinyl)benzoate);bis(platinum(2+))

benzenethiolate;tris(dichloromethane);bis(methyl 4-(2-phenyl-6-pyridin-2-yl-4-pyridinyl)benzoate);bis(platinum(2+)) (PubChem CID 139126422) has the molecular formula C63H50Cl6N4O4Pt2S2 and a molecular weight of 1594.12 g/mol. Its IUPAC name is benzenethiolate;tris(dichloromethane);bis(methyl 4-(2-phenyl-6-pyridin-2-yl-4-pyridinyl)benzoate);bis(platinum(2+)).

Molecular Properties

Compound Namebenzenethiolate;tris(dichloromethane);bis(methyl 4-(2-phenyl-6-pyridin-2-yl-4-pyridinyl)benzoate);bis(platinum(2+))
PubChem CID139126422
Molecular FormulaC63H50Cl6N4O4Pt2S2
Molecular Weight1594.12 g/mol
Exact Mass1590.07
IUPAC Namebenzenethiolate;tris(dichloromethane);bis(methyl 4-(2-phenyl-6-pyridin-2-yl-4-pyridinyl)benzoate);bis(platinum(2+))
SMILESCOC(=O)c1ccc(-c2cc(-c3[c-]cccc3)nc(-c3ccccn3)c2)cc1.COC(=O)c1ccc(-c2cc(-c3[c-]cccc3)nc(-c3ccccn3)c2)cc1.ClCCl.ClCCl.ClCCl.[Pt+2].[Pt+2].[S-]c1ccccc1.[S-]c1ccccc1
InChIInChI=1S/2C24H17N2O2.2C6H6S.3CH2Cl2.2Pt/c2*1-28-24(27)19-12-10-17(11-13-19)20-15-22(18-7-3-2-4-8-18)26-23(16-20)21-9-5-6-14-25-21;2*7-6-4-2-1-3-5-6;3*2-1-3;;/h2*2-7,9-16H,1H3;2*1-5,7H;3*1H2;;/q2*-1;;;;;;2*+2/p-2
InChIKeyJOYWCLIQUYBXTK-UHFFFAOYSA-L
XLogP17.57
TPSA104.16 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001594.12
LogP ≤ 517.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

4-(4-diethoxyphosphorylphenyl)-2-phenyl-6-pyridin-2-ylpyridine
CID 101467297
ethyl 4-(2,6-dipyridin-2-yl-4-pyridinyl)benzoate
CID 102197724
tetrakis(iridium);bis(methyl 2-phenylpyridine-4-carboxylate);hexakis(2-phenylpyridine);tetracyanide
CID 58274039
4-[6-[5-(4-carboxyphenyl)-2-pyridinyl]-3-pyridinyl]benzoic acid;iridium;2-phenylpyridine
CID 170523980
4-(4-chlorophenyl)-2,6-dipyridin-2-ylpyridine
CID 10871645
acetic acid;bis(iridium);bis(2-phenylpyridine)
CID 58163263
chloroplatinum(1+);4-(4-methylphenyl)-2,6-dipyridin-2-ylpyridine;chloride
CID 165430889
2-[4-(4-carboxyphenyl)-6-pyridin-2-yl-2-pyridinyl]pyridine-4-carboxylic acid
CID 102183000
bromonickel;2-phenyl-6-pyridin-2-ylpyridine
CID 153499013
chloroplatinum(1+);2-phenylpyridine;2-phenylpyridine
CID 54698144
iridium;2-[3-[4-phenyl-2,6-di(propan-2-yl)phenyl]-5-pyridin-2-ylbenzene-6-id-1-yl]pyridine;2-[6-phenyl-4-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-pyridinyl]phenol
CID 171438625
methyl 2-phenylazulene-6-carboxylate
CID 23257786

Frequently Asked Questions

What is the IUPAC name of benzenethiolate;tris(dichloromethane);bis(methyl 4-(2-phenyl-6-pyridin-2-yl-4-pyridinyl)benzoate);bis(platinum(2+))?
The IUPAC name of benzenethiolate;tris(dichloromethane);bis(methyl 4-(2-phenyl-6-pyridin-2-yl-4-pyridinyl)benzoate);bis(platinum(2+)) (CID 139126422) is benzenethiolate;tris(dichloromethane);bis(methyl 4-(2-phenyl-6-pyridin-2-yl-4-pyridinyl)benzoate);bis(platinum(2+)).
What is the SMILES notation for benzenethiolate;tris(dichloromethane);bis(methyl 4-(2-phenyl-6-pyridin-2-yl-4-pyridinyl)benzoate);bis(platinum(2+))?
The canonical SMILES for benzenethiolate;tris(dichloromethane);bis(methyl 4-(2-phenyl-6-pyridin-2-yl-4-pyridinyl)benzoate);bis(platinum(2+)) is COC(=O)c1ccc(-c2cc(-c3[c-]cccc3)nc(-c3ccccn3)c2)cc1.COC(=O)c1ccc(-c2cc(-c3[c-]cccc3)nc(-c3ccccn3)c2)cc1.ClCCl.ClCCl.ClCCl.[Pt+2].[Pt+2].[S-]c1ccccc1.[S-]c1ccccc1.
What is the InChIKey of benzenethiolate;tris(dichloromethane);bis(methyl 4-(2-phenyl-6-pyridin-2-yl-4-pyridinyl)benzoate);bis(platinum(2+))?
The InChIKey is JOYWCLIQUYBXTK-UHFFFAOYSA-L. The full InChI is InChI=1S/2C24H17N2O2.2C6H6S.3CH2Cl2.2Pt/c2*1-28-24(27)19-12-10-17(11-13-19)20-15-22(18-7-3-2-4-8-18)26-23(16-20)21-9-5-6-14-25-21;2*7-6-4-2-1-3-5-6;3*2-1-3;;/h2*2-7,9-16H,1H3;2*1-5,7H;3*1H2;;/q2*-1;;;;;;2*+2/p-2.
What are the key properties of benzenethiolate;tris(dichloromethane);bis(methyl 4-(2-phenyl-6-pyridin-2-yl-4-pyridinyl)benzoate);bis(platinum(2+))?
benzenethiolate;tris(dichloromethane);bis(methyl 4-(2-phenyl-6-pyridin-2-yl-4-pyridinyl)benzoate);bis(platinum(2+)) has a molecular weight of 1594.12 g/mol, XLogP of 17.57, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzenethiolate;tris(dichloromethane);bis(methyl 4-(2-phenyl-6-pyridin-2-yl-4-pyridinyl)benzoate);bis(platinum(2+)) is sourced from PubChem (CID 139126422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).