1-ethynylpyrrole;6-[3-[3-(3-methyl-2H-imidazol-2-id-1-yl)benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-4-[3-(3-methylsulfanylbenzene-6-id-1-yl)oxybenzene-2-id-1-yl]-3H-pyridin-3-ide;platinum;platinum(4+)

C40H27N4O2Pt2S-3 — CID 168758459

About 1-ethynylpyrrole;6-[3-[3-(3-methyl-2H-imidazol-2-id-1-yl)benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-4-[3-(3-methylsulfanylbenzene-6-id-1-yl)oxybenzene-2-id-1-yl]-3H-pyridin-3-ide;platinum;platinum(4+)

1-ethynylpyrrole;6-[3-[3-(3-methyl-2H-imidazol-2-id-1-yl)benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-4-[3-(3-methylsulfanylbenzene-6-id-1-yl)oxybenzene-2-id-1-yl]-3H-pyridin-3-ide;platinum;platinum(4+) (PubChem CID 168758459) has the molecular formula C40H27N4O2Pt2S-3 and a molecular weight of 1017.90 g/mol. Its IUPAC name is 1-ethynylpyrrole;6-[3-[3-(3-methyl-2H-imidazol-2-id-1-yl)benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-4-[3-(3-methylsulfanylbenzene-6-id-1-yl)oxybenzene-2-id-1-yl]-3H-pyridin-3-ide;platinum;platinum(4+).

Molecular Properties

• Compound Name: 1-ethynylpyrrole;6-[3-[3-(3-methyl-2H-imidazol-2-id-1-yl)benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-4-[3-(3-methylsulfanylbenzene-6-id-1-yl)oxybenzene-2-id-1-yl]-3H-pyridin-3-ide;platinum;platinum(4+)
• PubChem CID: 168758459
• Molecular Formula: C40H27N4O2Pt2S-3
• Molecular Weight: 1017.90 g/mol
• Exact Mass: 1017.12
• IUPAC Name: 1-ethynylpyrrole;6-[3-[3-(3-methyl-2H-imidazol-2-id-1-yl)benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-4-[3-(3-methylsulfanylbenzene-6-id-1-yl)oxybenzene-2-id-1-yl]-3H-pyridin-3-ide;platinum;platinum(4+)
• SMILES: CSc1cc[c-]c(Oc2[c-]c(-c3[c-]cnc(-c4[c-]c(Oc5[c-]c(N6C=CN(C)[CH-]6)ccc5)ccc4)c3)ccc2)c1.[C-]#Cn1cccc1.[Pt+4].[Pt]
• InChI: InChI=1S/C34H23N3O2S.C6H4N.2Pt/c1-36-17-18-37(24-36)28-9-5-12-31(22-28)38-30-11-4-8-27(20-30)34-21-26(15-16-35-34)25-7-3-10-29(19-25)39-32-13-6-14-33(23-32)40-2;1-2-7-5-3-4-6-7;;/h3-12,14,16-18,21,23-24H,1-2H3;3-6H;;/q-6;-1;;+4
• InChIKey: UPWAMUWKLMQMMW-UHFFFAOYSA-N
• XLogP: 8.94
• TPSA: 42.76 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1017.90
LogP ≤ 5	8.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-ethynylpyrrole;6-[3-[3-(3-methyl-2H-imidazol-2-id-1-yl)benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-4-[3-(3-methylsulfanylbenzene-6-id-1-yl)oxybenzene-2-id-1-yl]-3H-pyridin-3-ide;platinum;platinum(4+)?

The IUPAC name of 1-ethynylpyrrole;6-[3-[3-(3-methyl-2H-imidazol-2-id-1-yl)benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-4-[3-(3-methylsulfanylbenzene-6-id-1-yl)oxybenzene-2-id-1-yl]-3H-pyridin-3-ide;platinum;platinum(4+) (CID 168758459) is 1-ethynylpyrrole;6-[3-[3-(3-methyl-2H-imidazol-2-id-1-yl)benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-4-[3-(3-methylsulfanylbenzene-6-id-1-yl)oxybenzene-2-id-1-yl]-3H-pyridin-3-ide;platinum;platinum(4+).

What is the SMILES notation for 1-ethynylpyrrole;6-[3-[3-(3-methyl-2H-imidazol-2-id-1-yl)benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-4-[3-(3-methylsulfanylbenzene-6-id-1-yl)oxybenzene-2-id-1-yl]-3H-pyridin-3-ide;platinum;platinum(4+)?

The canonical SMILES for 1-ethynylpyrrole;6-[3-[3-(3-methyl-2H-imidazol-2-id-1-yl)benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-4-[3-(3-methylsulfanylbenzene-6-id-1-yl)oxybenzene-2-id-1-yl]-3H-pyridin-3-ide;platinum;platinum(4+) is CSc1cc[c-]c(Oc2[c-]c(-c3[c-]cnc(-c4[c-]c(Oc5[c-]c(N6C=CN(C)[CH-]6)ccc5)ccc4)c3)ccc2)c1.[C-]#Cn1cccc1.[Pt+4].[Pt].

What is the InChIKey of 1-ethynylpyrrole;6-[3-[3-(3-methyl-2H-imidazol-2-id-1-yl)benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-4-[3-(3-methylsulfanylbenzene-6-id-1-yl)oxybenzene-2-id-1-yl]-3H-pyridin-3-ide;platinum;platinum(4+)?

The InChIKey is UPWAMUWKLMQMMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H23N3O2S.C6H4N.2Pt/c1-36-17-18-37(24-36)28-9-5-12-31(22-28)38-30-11-4-8-27(20-30)34-21-26(15-16-35-34)25-7-3-10-29(19-25)39-32-13-6-14-33(23-32)40-2;1-2-7-5-3-4-6-7;;/h3-12,14,16-18,21,23-24H,1-2H3;3-6H;;/q-6;-1;;+4.

What are the key properties of 1-ethynylpyrrole;6-[3-[3-(3-methyl-2H-imidazol-2-id-1-yl)benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-4-[3-(3-methylsulfanylbenzene-6-id-1-yl)oxybenzene-2-id-1-yl]-3H-pyridin-3-ide;platinum;platinum(4+)?

1-ethynylpyrrole;6-[3-[3-(3-methyl-2H-imidazol-2-id-1-yl)benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-4-[3-(3-methylsulfanylbenzene-6-id-1-yl)oxybenzene-2-id-1-yl]-3H-pyridin-3-ide;platinum;platinum(4+) has a molecular weight of 1017.90 g/mol, XLogP of 8.94, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethynylpyrrole;6-[3-[3-(3-methyl-2H-imidazol-2-id-1-yl)benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-4-[3-(3-methylsulfanylbenzene-6-id-1-yl)oxybenzene-2-id-1-yl]-3H-pyridin-3-ide;platinum;platinum(4+) is sourced from PubChem (CID 168758459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).