5-(4-tert-butyl-2-pyridinyl)-10-phenyl-3-[3-[3-(2,4,6-trimethylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-4H-benzo[b][1,4]benzazaborinin-4-ide;platinum

C49H42BN4OPt-3 — CID 176783633

About 5-(4-tert-butyl-2-pyridinyl)-10-phenyl-3-[3-[3-(2,4,6-trimethylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-4H-benzo[b][1,4]benzazaborinin-4-ide;platinum

5-(4-tert-butyl-2-pyridinyl)-10-phenyl-3-[3-[3-(2,4,6-trimethylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-4H-benzo[b][1,4]benzazaborinin-4-ide;platinum (PubChem CID 176783633) has the molecular formula C49H42BN4OPt-3 and a molecular weight of 908.79 g/mol. Its IUPAC name is 5-(4-tert-butyl-2-pyridinyl)-10-phenyl-3-[3-[3-(2,4,6-trimethylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-4H-benzo[b][1,4]benzazaborinin-4-ide;platinum.

Molecular Properties

• Compound Name: 5-(4-tert-butyl-2-pyridinyl)-10-phenyl-3-[3-[3-(2,4,6-trimethylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-4H-benzo[b][1,4]benzazaborinin-4-ide;platinum
• PubChem CID: 176783633
• Molecular Formula: C49H42BN4OPt-3
• Molecular Weight: 908.79 g/mol
• Exact Mass: 908.31
• IUPAC Name: 5-(4-tert-butyl-2-pyridinyl)-10-phenyl-3-[3-[3-(2,4,6-trimethylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-4H-benzo[b][1,4]benzazaborinin-4-ide;platinum
• SMILES: Cc1cc(C)c(N2[CH-]N(c3[c-]c(Oc4[c-]c5c(cc4)B(c4ccccc4)c4ccccc4N5c4cc(C(C)(C)C)ccn4)ccc3)c3ccccc32)c(C)c1.[Pt]
• InChI: InChI=1S/C49H42BN4O.Pt/c1-33-27-34(2)48(35(3)28-33)53-32-52(44-21-12-13-22-45(44)53)38-17-14-18-39(30-38)55-40-23-24-42-46(31-40)54(47-29-36(25-26-51-47)49(4,5)6)43-20-11-10-19-41(43)50(42)37-15-8-7-9-16-37;/h7-29,32H,1-6H3;/q-3
• InChIKey: PDQQTZMFTOYYOI-UHFFFAOYSA-N
• XLogP: 10.40
• TPSA: 31.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	908.79
LogP ≤ 5	10.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(4-tert-butyl-2-pyridinyl)-10-phenyl-3-[3-[3-(2,4,6-trimethylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-4H-benzo[b][1,4]benzazaborinin-4-ide;platinum?

The IUPAC name of 5-(4-tert-butyl-2-pyridinyl)-10-phenyl-3-[3-[3-(2,4,6-trimethylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-4H-benzo[b][1,4]benzazaborinin-4-ide;platinum (CID 176783633) is 5-(4-tert-butyl-2-pyridinyl)-10-phenyl-3-[3-[3-(2,4,6-trimethylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-4H-benzo[b][1,4]benzazaborinin-4-ide;platinum.

What is the SMILES notation for 5-(4-tert-butyl-2-pyridinyl)-10-phenyl-3-[3-[3-(2,4,6-trimethylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-4H-benzo[b][1,4]benzazaborinin-4-ide;platinum?

The canonical SMILES for 5-(4-tert-butyl-2-pyridinyl)-10-phenyl-3-[3-[3-(2,4,6-trimethylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-4H-benzo[b][1,4]benzazaborinin-4-ide;platinum is Cc1cc(C)c(N2[CH-]N(c3[c-]c(Oc4[c-]c5c(cc4)B(c4ccccc4)c4ccccc4N5c4cc(C(C)(C)C)ccn4)ccc3)c3ccccc32)c(C)c1.[Pt].

What is the InChIKey of 5-(4-tert-butyl-2-pyridinyl)-10-phenyl-3-[3-[3-(2,4,6-trimethylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-4H-benzo[b][1,4]benzazaborinin-4-ide;platinum?

The InChIKey is PDQQTZMFTOYYOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H42BN4O.Pt/c1-33-27-34(2)48(35(3)28-33)53-32-52(44-21-12-13-22-45(44)53)38-17-14-18-39(30-38)55-40-23-24-42-46(31-40)54(47-29-36(25-26-51-47)49(4,5)6)43-20-11-10-19-41(43)50(42)37-15-8-7-9-16-37;/h7-29,32H,1-6H3;/q-3;.

What are the key properties of 5-(4-tert-butyl-2-pyridinyl)-10-phenyl-3-[3-[3-(2,4,6-trimethylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-4H-benzo[b][1,4]benzazaborinin-4-ide;platinum?

5-(4-tert-butyl-2-pyridinyl)-10-phenyl-3-[3-[3-(2,4,6-trimethylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-4H-benzo[b][1,4]benzazaborinin-4-ide;platinum has a molecular weight of 908.79 g/mol, XLogP of 10.40, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-tert-butyl-2-pyridinyl)-10-phenyl-3-[3-[3-(2,4,6-trimethylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-4H-benzo[b][1,4]benzazaborinin-4-ide;platinum is sourced from PubChem (CID 176783633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).