2-[3-(3-tert-butyl-2H-benzimidazol-1-yl)benzene-2-id-1-yl]oxy-9-[4-(2,6-diphenylphenyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum(2+)

C52H40N4OPt — CID 167401819

About 2-[3-(3-tert-butyl-2H-benzimidazol-1-yl)benzene-2-id-1-yl]oxy-9-[4-(2,6-diphenylphenyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum(2+)

2-[3-(3-tert-butyl-2H-benzimidazol-1-yl)benzene-2-id-1-yl]oxy-9-[4-(2,6-diphenylphenyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum(2+) (PubChem CID 167401819) has the molecular formula C52H40N4OPt and a molecular weight of 932.00 g/mol. Its IUPAC name is 2-[3-(3-tert-butyl-2H-benzimidazol-1-yl)benzene-2-id-1-yl]oxy-9-[4-(2,6-diphenylphenyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum(2+).

Molecular Properties

• Compound Name: 2-[3-(3-tert-butyl-2H-benzimidazol-1-yl)benzene-2-id-1-yl]oxy-9-[4-(2,6-diphenylphenyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum(2+)
• PubChem CID: 167401819
• Molecular Formula: C52H40N4OPt
• Molecular Weight: 932.00 g/mol
• Exact Mass: 931.29
• IUPAC Name: 2-[3-(3-tert-butyl-2H-benzimidazol-1-yl)benzene-2-id-1-yl]oxy-9-[4-(2,6-diphenylphenyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum(2+)
• SMILES: CC(C)(C)N1CN(c2[c-]c(Oc3[c-]c4c(cc3)c3ccccc3n4-c3cc(-c4c(-c5ccccc5)cccc4-c4ccccc4)ccn3)ccc2)c2ccccc21.[Pt+2]
• InChI: InChI=1S/C52H40N4O.Pt/c1-52(2,3)55-35-54(47-26-12-13-27-48(47)55)39-20-14-21-40(33-39)57-41-28-29-45-44-22-10-11-25-46(44)56(49(45)34-41)50-32-38(30-31-53-50)51-42(36-16-6-4-7-17-36)23-15-24-43(51)37-18-8-5-9-19-37;/h4-32H,35H2,1-3H3;/q-2;+2
• InChIKey: ULNLLWFGXAZBLU-UHFFFAOYSA-N
• XLogP: 13.28
• TPSA: 33.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	932.00
LogP ≤ 5	13.28
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 2-[3-(3-tert-butyl-2H-benzimidazol-1-yl)benzene-2-id-1-yl]oxy-9-[4-(2,6-diphenylphenyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum(2+)?

The IUPAC name of 2-[3-(3-tert-butyl-2H-benzimidazol-1-yl)benzene-2-id-1-yl]oxy-9-[4-(2,6-diphenylphenyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum(2+) (CID 167401819) is 2-[3-(3-tert-butyl-2H-benzimidazol-1-yl)benzene-2-id-1-yl]oxy-9-[4-(2,6-diphenylphenyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum(2+).

What is the SMILES notation for 2-[3-(3-tert-butyl-2H-benzimidazol-1-yl)benzene-2-id-1-yl]oxy-9-[4-(2,6-diphenylphenyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum(2+)?

The canonical SMILES for 2-[3-(3-tert-butyl-2H-benzimidazol-1-yl)benzene-2-id-1-yl]oxy-9-[4-(2,6-diphenylphenyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum(2+) is CC(C)(C)N1CN(c2[c-]c(Oc3[c-]c4c(cc3)c3ccccc3n4-c3cc(-c4c(-c5ccccc5)cccc4-c4ccccc4)ccn3)ccc2)c2ccccc21.[Pt+2].

What is the InChIKey of 2-[3-(3-tert-butyl-2H-benzimidazol-1-yl)benzene-2-id-1-yl]oxy-9-[4-(2,6-diphenylphenyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum(2+)?

The InChIKey is ULNLLWFGXAZBLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H40N4O.Pt/c1-52(2,3)55-35-54(47-26-12-13-27-48(47)55)39-20-14-21-40(33-39)57-41-28-29-45-44-22-10-11-25-46(44)56(49(45)34-41)50-32-38(30-31-53-50)51-42(36-16-6-4-7-17-36)23-15-24-43(51)37-18-8-5-9-19-37;/h4-32H,35H2,1-3H3;/q-2;+2.

What are the key properties of 2-[3-(3-tert-butyl-2H-benzimidazol-1-yl)benzene-2-id-1-yl]oxy-9-[4-(2,6-diphenylphenyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum(2+)?

2-[3-(3-tert-butyl-2H-benzimidazol-1-yl)benzene-2-id-1-yl]oxy-9-[4-(2,6-diphenylphenyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum(2+) has a molecular weight of 932.00 g/mol, XLogP of 13.28, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(3-tert-butyl-2H-benzimidazol-1-yl)benzene-2-id-1-yl]oxy-9-[4-(2,6-diphenylphenyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum(2+) is sourced from PubChem (CID 167401819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).