1-[2-[2,4-bis(phenylsulfanyl)benzene-6-id-1-yl]-4-pyridinyl]-N-methylmethanamine;platinum;pyridine-2-carboxylic acid

C31H26N3O2PtS2- — CID 58401801

IUPAC1-[2-[2,4-bis(phenylsulfanyl)benzene-6-id-1-yl]-4-pyridinyl]-N-methylmethanamine;platinum;pyridine-2-carboxylic acid
SMILESCNCc1ccnc(-c2[c-]cc(Sc3ccccc3)cc2Sc2ccccc2)c1.O=C(O)c1ccccn1.[Pt]
InChIInChI=1S/C25H21N2S2.C6H5NO2.Pt/c1-26-18-19-14-15-27-24(16-19)23-13-12-22(28-20-8-4-2-5-9-20)17-25(23)29-21-10-6-3-7-11-21;8-6(9)5-3-1-2-4-7-5;/h2-12,14-17,26H,18H2,1H3;1-4H,(H,8,9);/q-1;;
InChIKeyHYDRFDWZZKUWAL-UHFFFAOYSA-N
MW731.78 g/mol
LogP7.35
Rot. Bonds8

About 1-[2-[2,4-bis(phenylsulfanyl)benzene-6-id-1-yl]-4-pyridinyl]-N-methylmethanamine;platinum;pyridine-2-carboxylic acid

1-[2-[2,4-bis(phenylsulfanyl)benzene-6-id-1-yl]-4-pyridinyl]-N-methylmethanamine;platinum;pyridine-2-carboxylic acid (PubChem CID 58401801) has the molecular formula C31H26N3O2PtS2- and a molecular weight of 731.78 g/mol. Its IUPAC name is 1-[2-[2,4-bis(phenylsulfanyl)benzene-6-id-1-yl]-4-pyridinyl]-N-methylmethanamine;platinum;pyridine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[2,4-bis(phenylsulfanyl)benzene-6-id-1-yl]-4-pyridinyl]-N-methylmethanamine;platinum;pyridine-2-carboxylic acid
PubChem CID58401801
Molecular FormulaC31H26N3O2PtS2-
Molecular Weight731.78 g/mol
Exact Mass731.11
IUPAC Name1-[2-[2,4-bis(phenylsulfanyl)benzene-6-id-1-yl]-4-pyridinyl]-N-methylmethanamine;platinum;pyridine-2-carboxylic acid
SMILESCNCc1ccnc(-c2[c-]cc(Sc3ccccc3)cc2Sc2ccccc2)c1.O=C(O)c1ccccn1.[Pt]
InChIInChI=1S/C25H21N2S2.C6H5NO2.Pt/c1-26-18-19-14-15-27-24(16-19)23-13-12-22(28-20-8-4-2-5-9-20)17-25(23)29-21-10-6-3-7-11-21;8-6(9)5-3-1-2-4-7-5;/h2-12,14-17,26H,18H2,1H3;1-4H,(H,8,9);/q-1;;
InChIKeyHYDRFDWZZKUWAL-UHFFFAOYSA-N
XLogP7.35
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.78
LogP ≤ 57.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

iridium;[5-methoxy-2-[4-(methylaminomethyl)-2-pyridinyl]benzene-3-id-1-yl]methanol;pyridine-2-carboxylic acid
CID 58401447
2-(2,4-difluorobenzene-6-id-1-yl)pyridine;1-[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]-N-methylmethanamine;1,5-dimethylpyrazole-3-carboxylic acid;1-(1,5-dimethylpyrazol-3-yl)ethenol;bis(iridium)
CID 157130011
2-(2,4-dimethoxybenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;2-[2,4-di(propan-2-yloxy)benzene-6-id-1-yl]-N,N-dimethylpyridin-4-amine;1-[2-[2,4-di(propan-2-yloxy)benzene-6-id-1-yl]-4-pyridinyl]-N-methylmethanamine;bis(4-hydroxypent-3-en-2-one);tris([5-methoxy-2-[4-(methylaminomethyl)-2-pyridinyl]benzene-3-id-1-yl]methanol);[5-methoxy-2-(4-methyl-2-pyridinyl)benzene-3-id-1-yl]methanol;platinum;bis(platinum(2+));pyridine-2-carboxylic acid
CID 161248098
2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;1-[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]-N-methylmethanamine;2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-4-methylpyridine;tris(1,5-dimethylpyrazole-3-carboxylic acid);tetrakis(iridium)
CID 158525586
gadolinium;pyridine-2-carboxylic acid
CID 175231422
(Z)-4-hydroxypent-3-en-2-one;1-[2-[4-methoxy-2-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]-4-pyridinyl]-N-methylmethanamine;platinum
CID 58401626
1-[2-[2,4-di(propan-2-yloxy)benzene-6-id-1-yl]-4-pyridinyl]-N-methylmethanamine;iridium
CID 58401448
CID 175246691
CID 175246691
hafnium;pyridine-2-carboxylic acid
CID 175130925
pyridine-2-carboxylic acid;tungsten
CID 88770661
CID 173156131
CID 173156131
europium;pyridine-2-carboxylic acid
CID 174808227

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2,4-bis(phenylsulfanyl)benzene-6-id-1-yl]-4-pyridinyl]-N-methylmethanamine;platinum;pyridine-2-carboxylic acid?
The IUPAC name of 1-[2-[2,4-bis(phenylsulfanyl)benzene-6-id-1-yl]-4-pyridinyl]-N-methylmethanamine;platinum;pyridine-2-carboxylic acid (CID 58401801) is 1-[2-[2,4-bis(phenylsulfanyl)benzene-6-id-1-yl]-4-pyridinyl]-N-methylmethanamine;platinum;pyridine-2-carboxylic acid.
What is the SMILES notation for 1-[2-[2,4-bis(phenylsulfanyl)benzene-6-id-1-yl]-4-pyridinyl]-N-methylmethanamine;platinum;pyridine-2-carboxylic acid?
The canonical SMILES for 1-[2-[2,4-bis(phenylsulfanyl)benzene-6-id-1-yl]-4-pyridinyl]-N-methylmethanamine;platinum;pyridine-2-carboxylic acid is CNCc1ccnc(-c2[c-]cc(Sc3ccccc3)cc2Sc2ccccc2)c1.O=C(O)c1ccccn1.[Pt].
What is the InChIKey of 1-[2-[2,4-bis(phenylsulfanyl)benzene-6-id-1-yl]-4-pyridinyl]-N-methylmethanamine;platinum;pyridine-2-carboxylic acid?
The InChIKey is HYDRFDWZZKUWAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N2S2.C6H5NO2.Pt/c1-26-18-19-14-15-27-24(16-19)23-13-12-22(28-20-8-4-2-5-9-20)17-25(23)29-21-10-6-3-7-11-21;8-6(9)5-3-1-2-4-7-5;/h2-12,14-17,26H,18H2,1H3;1-4H,(H,8,9);/q-1;;.
What are the key properties of 1-[2-[2,4-bis(phenylsulfanyl)benzene-6-id-1-yl]-4-pyridinyl]-N-methylmethanamine;platinum;pyridine-2-carboxylic acid?
1-[2-[2,4-bis(phenylsulfanyl)benzene-6-id-1-yl]-4-pyridinyl]-N-methylmethanamine;platinum;pyridine-2-carboxylic acid has a molecular weight of 731.78 g/mol, XLogP of 7.35, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2,4-bis(phenylsulfanyl)benzene-6-id-1-yl]-4-pyridinyl]-N-methylmethanamine;platinum;pyridine-2-carboxylic acid is sourced from PubChem (CID 58401801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).