[1-(4-tert-butylphenyl)-3-[3-[(2,6-diphenylphenyl)-(3-pyridin-2-ylphenyl)boranyl]phenyl]benzimidazol-2-ylidene]platinum

C52H42BN3Pt — CID 162500071

About [1-(4-tert-butylphenyl)-3-[3-[(2,6-diphenylphenyl)-(3-pyridin-2-ylphenyl)boranyl]phenyl]benzimidazol-2-ylidene]platinum

[1-(4-tert-butylphenyl)-3-[3-[(2,6-diphenylphenyl)-(3-pyridin-2-ylphenyl)boranyl]phenyl]benzimidazol-2-ylidene]platinum (PubChem CID 162500071) has the molecular formula C52H42BN3Pt and a molecular weight of 914.82 g/mol. Its IUPAC name is [1-(4-tert-butylphenyl)-3-[3-[(2,6-diphenylphenyl)-(3-pyridin-2-ylphenyl)boranyl]phenyl]benzimidazol-2-ylidene]platinum.

Molecular Properties

• Compound Name: [1-(4-tert-butylphenyl)-3-[3-[(2,6-diphenylphenyl)-(3-pyridin-2-ylphenyl)boranyl]phenyl]benzimidazol-2-ylidene]platinum
• PubChem CID: 162500071
• Molecular Formula: C52H42BN3Pt
• Molecular Weight: 914.82 g/mol
• Exact Mass: 914.31
• IUPAC Name: [1-(4-tert-butylphenyl)-3-[3-[(2,6-diphenylphenyl)-(3-pyridin-2-ylphenyl)boranyl]phenyl]benzimidazol-2-ylidene]platinum
• SMILES: CC(C)(C)c1ccc(-n2c(=[Pt])n(-c3cccc(B(c4cccc(-c5ccccn5)c4)c4c(-c5ccccc5)cccc4-c4ccccc4)c3)c3ccccc32)cc1
• InChI: InChI=1S/C52H42BN3.Pt/c1-52(2,3)41-30-32-44(33-31-41)55-37-56(50-29-11-10-28-49(50)55)45-24-15-23-43(36-45)53(42-22-14-21-40(35-42)48-27-12-13-34-54-48)51-46(38-17-6-4-7-18-38)25-16-26-47(51)39-19-8-5-9-20-39;/h4-36H,1-3H3
• InChIKey: FAWZDZMMRYOULK-UHFFFAOYSA-N
• XLogP: 10.71
• TPSA: 22.75 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	914.82
LogP ≤ 5	10.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-(4-tert-butylphenyl)-3-[3-[(2,6-diphenylphenyl)-(3-pyridin-2-ylphenyl)boranyl]phenyl]benzimidazol-2-ylidene]platinum?

The IUPAC name of [1-(4-tert-butylphenyl)-3-[3-[(2,6-diphenylphenyl)-(3-pyridin-2-ylphenyl)boranyl]phenyl]benzimidazol-2-ylidene]platinum (CID 162500071) is [1-(4-tert-butylphenyl)-3-[3-[(2,6-diphenylphenyl)-(3-pyridin-2-ylphenyl)boranyl]phenyl]benzimidazol-2-ylidene]platinum.

What is the SMILES notation for [1-(4-tert-butylphenyl)-3-[3-[(2,6-diphenylphenyl)-(3-pyridin-2-ylphenyl)boranyl]phenyl]benzimidazol-2-ylidene]platinum?

The canonical SMILES for [1-(4-tert-butylphenyl)-3-[3-[(2,6-diphenylphenyl)-(3-pyridin-2-ylphenyl)boranyl]phenyl]benzimidazol-2-ylidene]platinum is CC(C)(C)c1ccc(-n2c(=[Pt])n(-c3cccc(B(c4cccc(-c5ccccn5)c4)c4c(-c5ccccc5)cccc4-c4ccccc4)c3)c3ccccc32)cc1.

What is the InChIKey of [1-(4-tert-butylphenyl)-3-[3-[(2,6-diphenylphenyl)-(3-pyridin-2-ylphenyl)boranyl]phenyl]benzimidazol-2-ylidene]platinum?

The InChIKey is FAWZDZMMRYOULK-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H42BN3.Pt/c1-52(2,3)41-30-32-44(33-31-41)55-37-56(50-29-11-10-28-49(50)55)45-24-15-23-43(36-45)53(42-22-14-21-40(35-42)48-27-12-13-34-54-48)51-46(38-17-6-4-7-18-38)25-16-26-47(51)39-19-8-5-9-20-39;/h4-36H,1-3H3;.

What are the key properties of [1-(4-tert-butylphenyl)-3-[3-[(2,6-diphenylphenyl)-(3-pyridin-2-ylphenyl)boranyl]phenyl]benzimidazol-2-ylidene]platinum?

[1-(4-tert-butylphenyl)-3-[3-[(2,6-diphenylphenyl)-(3-pyridin-2-ylphenyl)boranyl]phenyl]benzimidazol-2-ylidene]platinum has a molecular weight of 914.82 g/mol, XLogP of 10.71, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(4-tert-butylphenyl)-3-[3-[(2,6-diphenylphenyl)-(3-pyridin-2-ylphenyl)boranyl]phenyl]benzimidazol-2-ylidene]platinum is sourced from PubChem (CID 162500071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).