1-(3,5-ditert-butyl-2-pyridinyl)-8-[3-(2,6-dimethylphenyl)-5-pyridin-2-ylbenzene-6-id-1-yl]carbazol-9-ide;platinum(2+)

C44H41N3Pt — CID 164731226

About 1-(3,5-ditert-butyl-2-pyridinyl)-8-[3-(2,6-dimethylphenyl)-5-pyridin-2-ylbenzene-6-id-1-yl]carbazol-9-ide;platinum(2+)

1-(3,5-ditert-butyl-2-pyridinyl)-8-[3-(2,6-dimethylphenyl)-5-pyridin-2-ylbenzene-6-id-1-yl]carbazol-9-ide;platinum(2+) (PubChem CID 164731226) has the molecular formula C44H41N3Pt and a molecular weight of 806.91 g/mol. Its IUPAC name is 1-(3,5-ditert-butyl-2-pyridinyl)-8-[3-(2,6-dimethylphenyl)-5-pyridin-2-ylbenzene-6-id-1-yl]carbazol-9-ide;platinum(2+).

Molecular Properties

• Compound Name: 1-(3,5-ditert-butyl-2-pyridinyl)-8-[3-(2,6-dimethylphenyl)-5-pyridin-2-ylbenzene-6-id-1-yl]carbazol-9-ide;platinum(2+)
• PubChem CID: 164731226
• Molecular Formula: C44H41N3Pt
• Molecular Weight: 806.91 g/mol
• Exact Mass: 806.29
• IUPAC Name: 1-(3,5-ditert-butyl-2-pyridinyl)-8-[3-(2,6-dimethylphenyl)-5-pyridin-2-ylbenzene-6-id-1-yl]carbazol-9-ide;platinum(2+)
• SMILES: Cc1cccc(C)c1-c1cc(-c2ccccn2)[c-]c(-c2cccc3c2[n-]c2c(-c4ncc(C(C)(C)C)cc4C(C)(C)C)cccc23)c1.[Pt+2]
• InChI: InChI=1S/C44H41N3.Pt/c1-27-14-11-15-28(2)39(27)31-23-29(22-30(24-31)38-20-9-10-21-45-38)33-16-12-17-34-35-18-13-19-36(41(35)47-40(33)34)42-37(44(6,7)8)25-32(26-46-42)43(3,4)5;/h9-21,23-26H,1-8H3;/q-2;+2
• InChIKey: DULDIUZDYGCQCT-UHFFFAOYSA-N
• XLogP: 11.42
• TPSA: 39.88 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.91
LogP ≤ 5	11.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-ditert-butyl-2-pyridinyl)-8-[3-(2,6-dimethylphenyl)-5-pyridin-2-ylbenzene-6-id-1-yl]carbazol-9-ide;platinum(2+)?

The IUPAC name of 1-(3,5-ditert-butyl-2-pyridinyl)-8-[3-(2,6-dimethylphenyl)-5-pyridin-2-ylbenzene-6-id-1-yl]carbazol-9-ide;platinum(2+) (CID 164731226) is 1-(3,5-ditert-butyl-2-pyridinyl)-8-[3-(2,6-dimethylphenyl)-5-pyridin-2-ylbenzene-6-id-1-yl]carbazol-9-ide;platinum(2+).

What is the SMILES notation for 1-(3,5-ditert-butyl-2-pyridinyl)-8-[3-(2,6-dimethylphenyl)-5-pyridin-2-ylbenzene-6-id-1-yl]carbazol-9-ide;platinum(2+)?

The canonical SMILES for 1-(3,5-ditert-butyl-2-pyridinyl)-8-[3-(2,6-dimethylphenyl)-5-pyridin-2-ylbenzene-6-id-1-yl]carbazol-9-ide;platinum(2+) is Cc1cccc(C)c1-c1cc(-c2ccccn2)[c-]c(-c2cccc3c2[n-]c2c(-c4ncc(C(C)(C)C)cc4C(C)(C)C)cccc23)c1.[Pt+2].

What is the InChIKey of 1-(3,5-ditert-butyl-2-pyridinyl)-8-[3-(2,6-dimethylphenyl)-5-pyridin-2-ylbenzene-6-id-1-yl]carbazol-9-ide;platinum(2+)?

The InChIKey is DULDIUZDYGCQCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H41N3.Pt/c1-27-14-11-15-28(2)39(27)31-23-29(22-30(24-31)38-20-9-10-21-45-38)33-16-12-17-34-35-18-13-19-36(41(35)47-40(33)34)42-37(44(6,7)8)25-32(26-46-42)43(3,4)5;/h9-21,23-26H,1-8H3;/q-2;+2.

What are the key properties of 1-(3,5-ditert-butyl-2-pyridinyl)-8-[3-(2,6-dimethylphenyl)-5-pyridin-2-ylbenzene-6-id-1-yl]carbazol-9-ide;platinum(2+)?

1-(3,5-ditert-butyl-2-pyridinyl)-8-[3-(2,6-dimethylphenyl)-5-pyridin-2-ylbenzene-6-id-1-yl]carbazol-9-ide;platinum(2+) has a molecular weight of 806.91 g/mol, XLogP of 11.42, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,5-ditert-butyl-2-pyridinyl)-8-[3-(2,6-dimethylphenyl)-5-pyridin-2-ylbenzene-6-id-1-yl]carbazol-9-ide;platinum(2+) is sourced from PubChem (CID 164731226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).