1-[2-[2,4-bis(phenylsulfanyl)benzene-6-id-1-yl]-4-pyridinyl]-N-methylmethanamine;tris(1-[2-(2,4-diphenoxybenzene-6-id-1-yl)-4-pyridinyl]-N-methylmethanamine);1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;4-hydroxypent-3-en-2-one;platinum;pyridine-2-carboxylic acid

C116H99F6N9O12Pt4S2-4 — CID 158103369

About 1-[2-[2,4-bis(phenylsulfanyl)benzene-6-id-1-yl]-4-pyridinyl]-N-methylmethanamine;tris(1-[2-(2,4-diphenoxybenzene-6-id-1-yl)-4-pyridinyl]-N-methylmethanamine);1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;4-hydroxypent-3-en-2-one;platinum;pyridine-2-carboxylic acid

1-[2-[2,4-bis(phenylsulfanyl)benzene-6-id-1-yl]-4-pyridinyl]-N-methylmethanamine;tris(1-[2-(2,4-diphenoxybenzene-6-id-1-yl)-4-pyridinyl]-N-methylmethanamine);1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;4-hydroxypent-3-en-2-one;platinum;pyridine-2-carboxylic acid (PubChem CID 158103369) has the molecular formula C116H99F6N9O12Pt4S2-4 and a molecular weight of 2769.55 g/mol. Its IUPAC name is 1-[2-[2,4-bis(phenylsulfanyl)benzene-6-id-1-yl]-4-pyridinyl]-N-methylmethanamine;tris(1-[2-(2,4-diphenoxybenzene-6-id-1-yl)-4-pyridinyl]-N-methylmethanamine);1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;4-hydroxypent-3-en-2-one;platinum;pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[2,4-bis(phenylsulfanyl)benzene-6-id-1-yl]-4-pyridinyl]-N-methylmethanamine;tris(1-[2-(2,4-diphenoxybenzene-6-id-1-yl)-4-pyridinyl]-N-methylmethanamine);1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;4-hydroxypent-3-en-2-one;platinum;pyridine-2-carboxylic acid
• PubChem CID: 158103369
• Molecular Formula: C116H99F6N9O12Pt4S2-4
• Molecular Weight: 2769.55 g/mol
• Exact Mass: 2767.54
• IUPAC Name: 1-[2-[2,4-bis(phenylsulfanyl)benzene-6-id-1-yl]-4-pyridinyl]-N-methylmethanamine;tris(1-[2-(2,4-diphenoxybenzene-6-id-1-yl)-4-pyridinyl]-N-methylmethanamine);1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;4-hydroxypent-3-en-2-one;platinum;pyridine-2-carboxylic acid
• SMILES: CC(=O)C=C(C)O.CNCc1ccnc(-c2[c-]cc(Oc3ccccc3)cc2Oc2ccccc2)c1.CNCc1ccnc(-c2[c-]cc(Oc3ccccc3)cc2Oc2ccccc2)c1.CNCc1ccnc(-c2[c-]cc(Oc3ccccc3)cc2Oc2ccccc2)c1.CNCc1ccnc(-c2[c-]cc(Sc3ccccc3)cc2Sc2ccccc2)c1.O=C(C=C(O)C(F)(F)F)C(F)(F)F.O=C(O)c1ccccn1.[Pt].[Pt].[Pt].[Pt]
• InChI: InChI=1S/3C25H21N2O2.C25H21N2S2.C6H5NO2.C5H2F6O2.C5H8O2.4Pt/c4*1-26-18-19-14-15-27-24(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;6-4(7,8)2(12)1-3(13)5(9,10)11;1-4(6)3-5(2)7;;;;/h4*2-12,14-17,26H,18H2,1H3;1-4H,(H,8,9);1,12H;3,6H,1-2H3;;;;/q4*-1
• InChIKey: ORGWTSVJPXEJEL-UHFFFAOYSA-N
• XLogP: 28.06
• TPSA: 279.85 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 22
• Rotatable Bonds: 31
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2769.55
LogP ≤ 5	28.06
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2,4-bis(phenylsulfanyl)benzene-6-id-1-yl]-4-pyridinyl]-N-methylmethanamine;tris(1-[2-(2,4-diphenoxybenzene-6-id-1-yl)-4-pyridinyl]-N-methylmethanamine);1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;4-hydroxypent-3-en-2-one;platinum;pyridine-2-carboxylic acid?

The IUPAC name of 1-[2-[2,4-bis(phenylsulfanyl)benzene-6-id-1-yl]-4-pyridinyl]-N-methylmethanamine;tris(1-[2-(2,4-diphenoxybenzene-6-id-1-yl)-4-pyridinyl]-N-methylmethanamine);1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;4-hydroxypent-3-en-2-one;platinum;pyridine-2-carboxylic acid (CID 158103369) is 1-[2-[2,4-bis(phenylsulfanyl)benzene-6-id-1-yl]-4-pyridinyl]-N-methylmethanamine;tris(1-[2-(2,4-diphenoxybenzene-6-id-1-yl)-4-pyridinyl]-N-methylmethanamine);1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;4-hydroxypent-3-en-2-one;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;tris(1-[2-(2,4-diphenoxybenzene-6-id-1-yl)-4-pyridinyl]-N-methylmethanamine);1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;4-hydroxypent-3-en-2-one;platinum;pyridine-2-carboxylic acid?

The canonical SMILES for 1-[2-[2,4-bis(phenylsulfanyl)benzene-6-id-1-yl]-4-pyridinyl]-N-methylmethanamine;tris(1-[2-(2,4-diphenoxybenzene-6-id-1-yl)-4-pyridinyl]-N-methylmethanamine);1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;4-hydroxypent-3-en-2-one;platinum;pyridine-2-carboxylic acid is CC(=O)C=C(C)O.CNCc1ccnc(-c2[c-]cc(Oc3ccccc3)cc2Oc2ccccc2)c1.CNCc1ccnc(-c2[c-]cc(Oc3ccccc3)cc2Oc2ccccc2)c1.CNCc1ccnc(-c2[c-]cc(Oc3ccccc3)cc2Oc2ccccc2)c1.CNCc1ccnc(-c2[c-]cc(Sc3ccccc3)cc2Sc2ccccc2)c1.O=C(C=C(O)C(F)(F)F)C(F)(F)F.O=C(O)c1ccccn1.[Pt].[Pt].[Pt].[Pt].

What is the InChIKey of 1-[2-[2,4-bis(phenylsulfanyl)benzene-6-id-1-yl]-4-pyridinyl]-N-methylmethanamine;tris(1-[2-(2,4-diphenoxybenzene-6-id-1-yl)-4-pyridinyl]-N-methylmethanamine);1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;4-hydroxypent-3-en-2-one;platinum;pyridine-2-carboxylic acid?

The InChIKey is ORGWTSVJPXEJEL-UHFFFAOYSA-N. The full InChI is InChI=1S/3C25H21N2O2.C25H21N2S2.C6H5NO2.C5H2F6O2.C5H8O2.4Pt/c4*1-26-18-19-14-15-27-24(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;6-4(7,8)2(12)1-3(13)5(9,10)11;1-4(6)3-5(2)7;;;;/h4*2-12,14-17,26H,18H2,1H3;1-4H,(H,8,9);1,12H;3,6H,1-2H3;;;;/q4*-1;;;;;;;.

What are the key properties of 1-[2-[2,4-bis(phenylsulfanyl)benzene-6-id-1-yl]-4-pyridinyl]-N-methylmethanamine;tris(1-[2-(2,4-diphenoxybenzene-6-id-1-yl)-4-pyridinyl]-N-methylmethanamine);1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;4-hydroxypent-3-en-2-one;platinum;pyridine-2-carboxylic acid?

1-[2-[2,4-bis(phenylsulfanyl)benzene-6-id-1-yl]-4-pyridinyl]-N-methylmethanamine;tris(1-[2-(2,4-diphenoxybenzene-6-id-1-yl)-4-pyridinyl]-N-methylmethanamine);1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;4-hydroxypent-3-en-2-one;platinum;pyridine-2-carboxylic acid has a molecular weight of 2769.55 g/mol, XLogP of 28.06, 31 rotatable bonds, 7 hydrogen bond donors, and 22 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;tris(1-[2-(2,4-diphenoxybenzene-6-id-1-yl)-4-pyridinyl]-N-methylmethanamine);1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;4-hydroxypent-3-en-2-one;platinum;pyridine-2-carboxylic acid is sourced from PubChem (CID 158103369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).