1-ethynylpyrrole;6-[3-[3-(3-methylimidazole-1,3-diium-1-yl)benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-4-[3-(2,3,4-trimethylbenzene-6-id-1-yl)oxybenzene-2-id-1-yl]-3H-pyridin-3-ide;platinum(2+);platinum(4+)

C42H30N4O2Pt2+2 — CID 168758369

About 1-ethynylpyrrole;6-[3-[3-(3-methylimidazole-1,3-diium-1-yl)benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-4-[3-(2,3,4-trimethylbenzene-6-id-1-yl)oxybenzene-2-id-1-yl]-3H-pyridin-3-ide;platinum(2+);platinum(4+)

1-ethynylpyrrole;6-[3-[3-(3-methylimidazole-1,3-diium-1-yl)benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-4-[3-(2,3,4-trimethylbenzene-6-id-1-yl)oxybenzene-2-id-1-yl]-3H-pyridin-3-ide;platinum(2+);platinum(4+) (PubChem CID 168758369) has the molecular formula C42H30N4O2Pt2+2 and a molecular weight of 1012.88 g/mol. Its IUPAC name is 1-ethynylpyrrole;6-[3-[3-(3-methylimidazole-1,3-diium-1-yl)benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-4-[3-(2,3,4-trimethylbenzene-6-id-1-yl)oxybenzene-2-id-1-yl]-3H-pyridin-3-ide;platinum(2+);platinum(4+).

Molecular Properties

• Compound Name: 1-ethynylpyrrole;6-[3-[3-(3-methylimidazole-1,3-diium-1-yl)benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-4-[3-(2,3,4-trimethylbenzene-6-id-1-yl)oxybenzene-2-id-1-yl]-3H-pyridin-3-ide;platinum(2+);platinum(4+)
• PubChem CID: 168758369
• Molecular Formula: C42H30N4O2Pt2+2
• Molecular Weight: 1012.88 g/mol
• Exact Mass: 1012.17
• IUPAC Name: 1-ethynylpyrrole;6-[3-[3-(3-methylimidazole-1,3-diium-1-yl)benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-4-[3-(2,3,4-trimethylbenzene-6-id-1-yl)oxybenzene-2-id-1-yl]-3H-pyridin-3-ide;platinum(2+);platinum(4+)
• SMILES: Cc1c[c-]c(Oc2[c-]c(-c3[c-]cnc(-c4[c-]c(Oc5[c-]c([N+]6=C=[N+](C)C=C6)ccc5)ccc4)c3)ccc2)c(C)c1C.[C-]#Cn1cccc1.[Pt+2].[Pt+4]
• InChI: InChI=1S/C36H26N3O2.C6H4N.2Pt/c1-25-14-15-36(27(3)26(25)2)41-33-12-5-8-28(20-33)29-16-17-37-35(22-29)30-9-6-11-32(21-30)40-34-13-7-10-31(23-34)39-19-18-38(4)24-39;1-2-7-5-3-4-6-7;;/h5-14,17-19,22H,1-4H3;3-6H;;/q-3;-1;+2;+4
• InChIKey: MTYYWLZAVGCDTB-UHFFFAOYSA-N
• XLogP: 8.75
• TPSA: 42.30 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1012.88
LogP ≤ 5	8.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', '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-methylimidazole-1,3-diium-1-yl)benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-4-[3-(2,3,4-trimethylbenzene-6-id-1-yl)oxybenzene-2-id-1-yl]-3H-pyridin-3-ide;platinum(2+);platinum(4+)?

The IUPAC name of 1-ethynylpyrrole;6-[3-[3-(3-methylimidazole-1,3-diium-1-yl)benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-4-[3-(2,3,4-trimethylbenzene-6-id-1-yl)oxybenzene-2-id-1-yl]-3H-pyridin-3-ide;platinum(2+);platinum(4+) (CID 168758369) is 1-ethynylpyrrole;6-[3-[3-(3-methylimidazole-1,3-diium-1-yl)benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-4-[3-(2,3,4-trimethylbenzene-6-id-1-yl)oxybenzene-2-id-1-yl]-3H-pyridin-3-ide;platinum(2+);platinum(4+).

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

The canonical SMILES for 1-ethynylpyrrole;6-[3-[3-(3-methylimidazole-1,3-diium-1-yl)benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-4-[3-(2,3,4-trimethylbenzene-6-id-1-yl)oxybenzene-2-id-1-yl]-3H-pyridin-3-ide;platinum(2+);platinum(4+) is Cc1c[c-]c(Oc2[c-]c(-c3[c-]cnc(-c4[c-]c(Oc5[c-]c([N+]6=C=[N+](C)C=C6)ccc5)ccc4)c3)ccc2)c(C)c1C.[C-]#Cn1cccc1.[Pt+2].[Pt+4].

What is the InChIKey of 1-ethynylpyrrole;6-[3-[3-(3-methylimidazole-1,3-diium-1-yl)benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-4-[3-(2,3,4-trimethylbenzene-6-id-1-yl)oxybenzene-2-id-1-yl]-3H-pyridin-3-ide;platinum(2+);platinum(4+)?

The InChIKey is MTYYWLZAVGCDTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H26N3O2.C6H4N.2Pt/c1-25-14-15-36(27(3)26(25)2)41-33-12-5-8-28(20-33)29-16-17-37-35(22-29)30-9-6-11-32(21-30)40-34-13-7-10-31(23-34)39-19-18-38(4)24-39;1-2-7-5-3-4-6-7;;/h5-14,17-19,22H,1-4H3;3-6H;;/q-3;-1;+2;+4.

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

1-ethynylpyrrole;6-[3-[3-(3-methylimidazole-1,3-diium-1-yl)benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-4-[3-(2,3,4-trimethylbenzene-6-id-1-yl)oxybenzene-2-id-1-yl]-3H-pyridin-3-ide;platinum(2+);platinum(4+) has a molecular weight of 1012.88 g/mol, XLogP of 8.75, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethynylpyrrole;6-[3-[3-(3-methylimidazole-1,3-diium-1-yl)benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-4-[3-(2,3,4-trimethylbenzene-6-id-1-yl)oxybenzene-2-id-1-yl]-3H-pyridin-3-ide;platinum(2+);platinum(4+) is sourced from PubChem (CID 168758369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).