[1-[3-[(2,6-diphenylphenyl)-[3-(2-pyridin-2-ylpropan-2-yl)benzene-2-id-1-yl]boranyl]benzene-2-id-1-yl]-3-methylbenzimidazol-2-ylidene]platinum

C46H36BN3Pt-2 — CID 162500097

About [1-[3-[(2,6-diphenylphenyl)-[3-(2-pyridin-2-ylpropan-2-yl)benzene-2-id-1-yl]boranyl]benzene-2-id-1-yl]-3-methylbenzimidazol-2-ylidene]platinum

[1-[3-[(2,6-diphenylphenyl)-[3-(2-pyridin-2-ylpropan-2-yl)benzene-2-id-1-yl]boranyl]benzene-2-id-1-yl]-3-methylbenzimidazol-2-ylidene]platinum (PubChem CID 162500097) has the molecular formula C46H36BN3Pt-2 and a molecular weight of 836.71 g/mol. Its IUPAC name is [1-[3-[(2,6-diphenylphenyl)-[3-(2-pyridin-2-ylpropan-2-yl)benzene-2-id-1-yl]boranyl]benzene-2-id-1-yl]-3-methylbenzimidazol-2-ylidene]platinum.

Molecular Properties

• Compound Name: [1-[3-[(2,6-diphenylphenyl)-[3-(2-pyridin-2-ylpropan-2-yl)benzene-2-id-1-yl]boranyl]benzene-2-id-1-yl]-3-methylbenzimidazol-2-ylidene]platinum
• PubChem CID: 162500097
• Molecular Formula: C46H36BN3Pt-2
• Molecular Weight: 836.71 g/mol
• Exact Mass: 836.27
• IUPAC Name: [1-[3-[(2,6-diphenylphenyl)-[3-(2-pyridin-2-ylpropan-2-yl)benzene-2-id-1-yl]boranyl]benzene-2-id-1-yl]-3-methylbenzimidazol-2-ylidene]platinum
• SMILES: Cn1c(=[Pt])n(-c2[c-]c(B(c3[c-]c(C(C)(C)c4ccccn4)ccc3)c3c(-c4ccccc4)cccc3-c3ccccc3)ccc2)c2ccccc21
• InChI: InChI=1S/C46H36BN3.Pt/c1-46(2,44-29-12-13-30-48-44)36-21-14-22-37(31-36)47(38-23-15-24-39(32-38)50-33-49(3)42-27-10-11-28-43(42)50)45-40(34-17-6-4-7-18-34)25-16-26-41(45)35-19-8-5-9-20-35;/h4-30H,1-3H3;/q-2
• InChIKey: MWAILXABBHNAQS-UHFFFAOYSA-N
• XLogP: 8.22
• TPSA: 22.75 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.71
LogP ≤ 5	8.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 [1-[3-[(2,6-diphenylphenyl)-[3-(2-pyridin-2-ylpropan-2-yl)benzene-2-id-1-yl]boranyl]benzene-2-id-1-yl]-3-methylbenzimidazol-2-ylidene]platinum?

The IUPAC name of [1-[3-[(2,6-diphenylphenyl)-[3-(2-pyridin-2-ylpropan-2-yl)benzene-2-id-1-yl]boranyl]benzene-2-id-1-yl]-3-methylbenzimidazol-2-ylidene]platinum (CID 162500097) is [1-[3-[(2,6-diphenylphenyl)-[3-(2-pyridin-2-ylpropan-2-yl)benzene-2-id-1-yl]boranyl]benzene-2-id-1-yl]-3-methylbenzimidazol-2-ylidene]platinum.

What is the SMILES notation for [1-[3-[(2,6-diphenylphenyl)-[3-(2-pyridin-2-ylpropan-2-yl)benzene-2-id-1-yl]boranyl]benzene-2-id-1-yl]-3-methylbenzimidazol-2-ylidene]platinum?

The canonical SMILES for [1-[3-[(2,6-diphenylphenyl)-[3-(2-pyridin-2-ylpropan-2-yl)benzene-2-id-1-yl]boranyl]benzene-2-id-1-yl]-3-methylbenzimidazol-2-ylidene]platinum is Cn1c(=[Pt])n(-c2[c-]c(B(c3[c-]c(C(C)(C)c4ccccn4)ccc3)c3c(-c4ccccc4)cccc3-c3ccccc3)ccc2)c2ccccc21.

What is the InChIKey of [1-[3-[(2,6-diphenylphenyl)-[3-(2-pyridin-2-ylpropan-2-yl)benzene-2-id-1-yl]boranyl]benzene-2-id-1-yl]-3-methylbenzimidazol-2-ylidene]platinum?

The InChIKey is MWAILXABBHNAQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H36BN3.Pt/c1-46(2,44-29-12-13-30-48-44)36-21-14-22-37(31-36)47(38-23-15-24-39(32-38)50-33-49(3)42-27-10-11-28-43(42)50)45-40(34-17-6-4-7-18-34)25-16-26-41(45)35-19-8-5-9-20-35;/h4-30H,1-3H3;/q-2;.

What are the key properties of [1-[3-[(2,6-diphenylphenyl)-[3-(2-pyridin-2-ylpropan-2-yl)benzene-2-id-1-yl]boranyl]benzene-2-id-1-yl]-3-methylbenzimidazol-2-ylidene]platinum?

[1-[3-[(2,6-diphenylphenyl)-[3-(2-pyridin-2-ylpropan-2-yl)benzene-2-id-1-yl]boranyl]benzene-2-id-1-yl]-3-methylbenzimidazol-2-ylidene]platinum has a molecular weight of 836.71 g/mol, XLogP of 8.22, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-[(2,6-diphenylphenyl)-[3-(2-pyridin-2-ylpropan-2-yl)benzene-2-id-1-yl]boranyl]benzene-2-id-1-yl]-3-methylbenzimidazol-2-ylidene]platinum is sourced from PubChem (CID 162500097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).