6-tert-butyl-2-[3-[1-(2,6-dimethylphenyl)imidazol-4-yl]-5-isocyanobenzene-2-id-1-yl]oxy-9-pyridin-2-yl-1H-carbazol-1-ide;platinum(2+)

C39H31N5OPt — CID 155636211

About 6-tert-butyl-2-[3-[1-(2,6-dimethylphenyl)imidazol-4-yl]-5-isocyanobenzene-2-id-1-yl]oxy-9-pyridin-2-yl-1H-carbazol-1-ide;platinum(2+)

6-tert-butyl-2-[3-[1-(2,6-dimethylphenyl)imidazol-4-yl]-5-isocyanobenzene-2-id-1-yl]oxy-9-pyridin-2-yl-1H-carbazol-1-ide;platinum(2+) (PubChem CID 155636211) has the molecular formula C39H31N5OPt and a molecular weight of 780.79 g/mol. Its IUPAC name is 6-tert-butyl-2-[3-[1-(2,6-dimethylphenyl)imidazol-4-yl]-5-isocyanobenzene-2-id-1-yl]oxy-9-pyridin-2-yl-1H-carbazol-1-ide;platinum(2+).

Molecular Properties

• Compound Name: 6-tert-butyl-2-[3-[1-(2,6-dimethylphenyl)imidazol-4-yl]-5-isocyanobenzene-2-id-1-yl]oxy-9-pyridin-2-yl-1H-carbazol-1-ide;platinum(2+)
• PubChem CID: 155636211
• Molecular Formula: C39H31N5OPt
• Molecular Weight: 780.79 g/mol
• Exact Mass: 780.22
• IUPAC Name: 6-tert-butyl-2-[3-[1-(2,6-dimethylphenyl)imidazol-4-yl]-5-isocyanobenzene-2-id-1-yl]oxy-9-pyridin-2-yl-1H-carbazol-1-ide;platinum(2+)
• SMILES: [C-]#[N+]c1cc(Oc2[c-]c3c(cc2)c2cc(C(C)(C)C)ccc2n3-c2ccccn2)[c-]c(-c2cn(-c3c(C)cccc3C)cn2)c1.[Pt+2]
• InChI: InChI=1S/C39H31N5O.Pt/c1-25-10-9-11-26(2)38(25)43-23-34(42-24-43)27-18-29(40-6)21-31(19-27)45-30-14-15-32-33-20-28(39(3,4)5)13-16-35(33)44(36(32)22-30)37-12-7-8-17-41-37;/h7-18,20-21,23-24H,1-5H3;/q-2;+2
• InChIKey: WHENMCJWMSJIED-UHFFFAOYSA-N
• XLogP: 9.89
• TPSA: 49.23 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	780.79
LogP ≤ 5	9.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-[3-[1-(2,6-dimethylphenyl)imidazol-4-yl]-5-isocyanobenzene-2-id-1-yl]oxy-9-pyridin-2-yl-1H-carbazol-1-ide;platinum(2+)?

The IUPAC name of 6-tert-butyl-2-[3-[1-(2,6-dimethylphenyl)imidazol-4-yl]-5-isocyanobenzene-2-id-1-yl]oxy-9-pyridin-2-yl-1H-carbazol-1-ide;platinum(2+) (CID 155636211) is 6-tert-butyl-2-[3-[1-(2,6-dimethylphenyl)imidazol-4-yl]-5-isocyanobenzene-2-id-1-yl]oxy-9-pyridin-2-yl-1H-carbazol-1-ide;platinum(2+).

What is the SMILES notation for 6-tert-butyl-2-[3-[1-(2,6-dimethylphenyl)imidazol-4-yl]-5-isocyanobenzene-2-id-1-yl]oxy-9-pyridin-2-yl-1H-carbazol-1-ide;platinum(2+)?

The canonical SMILES for 6-tert-butyl-2-[3-[1-(2,6-dimethylphenyl)imidazol-4-yl]-5-isocyanobenzene-2-id-1-yl]oxy-9-pyridin-2-yl-1H-carbazol-1-ide;platinum(2+) is [C-]#[N+]c1cc(Oc2[c-]c3c(cc2)c2cc(C(C)(C)C)ccc2n3-c2ccccn2)[c-]c(-c2cn(-c3c(C)cccc3C)cn2)c1.[Pt+2].

What is the InChIKey of 6-tert-butyl-2-[3-[1-(2,6-dimethylphenyl)imidazol-4-yl]-5-isocyanobenzene-2-id-1-yl]oxy-9-pyridin-2-yl-1H-carbazol-1-ide;platinum(2+)?

The InChIKey is WHENMCJWMSJIED-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H31N5O.Pt/c1-25-10-9-11-26(2)38(25)43-23-34(42-24-43)27-18-29(40-6)21-31(19-27)45-30-14-15-32-33-20-28(39(3,4)5)13-16-35(33)44(36(32)22-30)37-12-7-8-17-41-37;/h7-18,20-21,23-24H,1-5H3;/q-2;+2.

What are the key properties of 6-tert-butyl-2-[3-[1-(2,6-dimethylphenyl)imidazol-4-yl]-5-isocyanobenzene-2-id-1-yl]oxy-9-pyridin-2-yl-1H-carbazol-1-ide;platinum(2+)?

6-tert-butyl-2-[3-[1-(2,6-dimethylphenyl)imidazol-4-yl]-5-isocyanobenzene-2-id-1-yl]oxy-9-pyridin-2-yl-1H-carbazol-1-ide;platinum(2+) has a molecular weight of 780.79 g/mol, XLogP of 9.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-tert-butyl-2-[3-[1-(2,6-dimethylphenyl)imidazol-4-yl]-5-isocyanobenzene-2-id-1-yl]oxy-9-pyridin-2-yl-1H-carbazol-1-ide;platinum(2+) is sourced from PubChem (CID 155636211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).