1-ethynylpyrrole;platinum(2+);platinum(4+);1,5,6-trimethyl-3-[3-[3-[4-[3-(phenoxy)benzene-2-id-1-yl]-3H-pyridin-3-id-6-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]benzimidazole-1,3-diium

C45H30N4O2Pt2+2 — CID 168758322

About 1-ethynylpyrrole;platinum(2+);platinum(4+);1,5,6-trimethyl-3-[3-[3-[4-[3-(phenoxy)benzene-2-id-1-yl]-3H-pyridin-3-id-6-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]benzimidazole-1,3-diium

1-ethynylpyrrole;platinum(2+);platinum(4+);1,5,6-trimethyl-3-[3-[3-[4-[3-(phenoxy)benzene-2-id-1-yl]-3H-pyridin-3-id-6-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]benzimidazole-1,3-diium (PubChem CID 168758322) has the molecular formula C45H30N4O2Pt2+2 and a molecular weight of 1048.92 g/mol. Its IUPAC name is 1-ethynylpyrrole;platinum(2+);platinum(4+);1,5,6-trimethyl-3-[3-[3-[4-[3-(phenoxy)benzene-2-id-1-yl]-3H-pyridin-3-id-6-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]benzimidazole-1,3-diium.

Molecular Properties

• Compound Name: 1-ethynylpyrrole;platinum(2+);platinum(4+);1,5,6-trimethyl-3-[3-[3-[4-[3-(phenoxy)benzene-2-id-1-yl]-3H-pyridin-3-id-6-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]benzimidazole-1,3-diium
• PubChem CID: 168758322
• Molecular Formula: C45H30N4O2Pt2+2
• Molecular Weight: 1048.92 g/mol
• Exact Mass: 1048.17
• IUPAC Name: 1-ethynylpyrrole;platinum(2+);platinum(4+);1,5,6-trimethyl-3-[3-[3-[4-[3-(phenoxy)benzene-2-id-1-yl]-3H-pyridin-3-id-6-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]benzimidazole-1,3-diium
• SMILES: Cc1cc2c(cc1C)[N+](c1[c-]c(Oc3[c-]c(-c4cc(-c5[c-]c(Oc6[c-]cccc6)ccc5)[c-]cn4)ccc3)ccc1)=C=[N+]2C.[C-]#Cn1cccc1.[Pt+2].[Pt+4]
• InChI: InChI=1S/C39H26N3O2.C6H4N.2Pt/c1-27-20-38-39(21-28(27)2)42(26-41(38)3)32-12-9-17-36(25-32)44-35-16-8-11-31(23-35)37-24-30(18-19-40-37)29-10-7-15-34(22-29)43-33-13-5-4-6-14-33;1-2-7-5-3-4-6-7;;/h4-13,15-17,19-21,24H,1-3H3;3-6H;;/q-3;-1;+2;+4
• InChIKey: OTPDSCQEPFRWPF-UHFFFAOYSA-N
• XLogP: 9.79
• TPSA: 42.30 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1048.92
LogP ≤ 5	9.79
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;platinum(2+);platinum(4+);1,5,6-trimethyl-3-[3-[3-[4-[3-(phenoxy)benzene-2-id-1-yl]-3H-pyridin-3-id-6-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]benzimidazole-1,3-diium?

The IUPAC name of 1-ethynylpyrrole;platinum(2+);platinum(4+);1,5,6-trimethyl-3-[3-[3-[4-[3-(phenoxy)benzene-2-id-1-yl]-3H-pyridin-3-id-6-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]benzimidazole-1,3-diium (CID 168758322) is 1-ethynylpyrrole;platinum(2+);platinum(4+);1,5,6-trimethyl-3-[3-[3-[4-[3-(phenoxy)benzene-2-id-1-yl]-3H-pyridin-3-id-6-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]benzimidazole-1,3-diium.

What is the SMILES notation for 1-ethynylpyrrole;platinum(2+);platinum(4+);1,5,6-trimethyl-3-[3-[3-[4-[3-(phenoxy)benzene-2-id-1-yl]-3H-pyridin-3-id-6-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]benzimidazole-1,3-diium?

The canonical SMILES for 1-ethynylpyrrole;platinum(2+);platinum(4+);1,5,6-trimethyl-3-[3-[3-[4-[3-(phenoxy)benzene-2-id-1-yl]-3H-pyridin-3-id-6-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]benzimidazole-1,3-diium is Cc1cc2c(cc1C)[N+](c1[c-]c(Oc3[c-]c(-c4cc(-c5[c-]c(Oc6[c-]cccc6)ccc5)[c-]cn4)ccc3)ccc1)=C=[N+]2C.[C-]#Cn1cccc1.[Pt+2].[Pt+4].

What is the InChIKey of 1-ethynylpyrrole;platinum(2+);platinum(4+);1,5,6-trimethyl-3-[3-[3-[4-[3-(phenoxy)benzene-2-id-1-yl]-3H-pyridin-3-id-6-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]benzimidazole-1,3-diium?

The InChIKey is OTPDSCQEPFRWPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H26N3O2.C6H4N.2Pt/c1-27-20-38-39(21-28(27)2)42(26-41(38)3)32-12-9-17-36(25-32)44-35-16-8-11-31(23-35)37-24-30(18-19-40-37)29-10-7-15-34(22-29)43-33-13-5-4-6-14-33;1-2-7-5-3-4-6-7;;/h4-13,15-17,19-21,24H,1-3H3;3-6H;;/q-3;-1;+2;+4.

What are the key properties of 1-ethynylpyrrole;platinum(2+);platinum(4+);1,5,6-trimethyl-3-[3-[3-[4-[3-(phenoxy)benzene-2-id-1-yl]-3H-pyridin-3-id-6-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]benzimidazole-1,3-diium?

1-ethynylpyrrole;platinum(2+);platinum(4+);1,5,6-trimethyl-3-[3-[3-[4-[3-(phenoxy)benzene-2-id-1-yl]-3H-pyridin-3-id-6-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]benzimidazole-1,3-diium has a molecular weight of 1048.92 g/mol, XLogP of 9.79, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethynylpyrrole;platinum(2+);platinum(4+);1,5,6-trimethyl-3-[3-[3-[4-[3-(phenoxy)benzene-2-id-1-yl]-3H-pyridin-3-id-6-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]benzimidazole-1,3-diium is sourced from PubChem (CID 168758322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).