4-methyl-2-[3-(3-pyridin-2-yloxybenzene-2-id-1-yl)-4H-benzo[b][1]benzoborol-4-id-5-yl]pyridine;platinum(2+)

C29H19BN2OPt — CID 153421060

About 4-methyl-2-[3-(3-pyridin-2-yloxybenzene-2-id-1-yl)-4H-benzo[b][1]benzoborol-4-id-5-yl]pyridine;platinum(2+)

4-methyl-2-[3-(3-pyridin-2-yloxybenzene-2-id-1-yl)-4H-benzo[b][1]benzoborol-4-id-5-yl]pyridine;platinum(2+) (PubChem CID 153421060) has the molecular formula C29H19BN2OPt and a molecular weight of 617.37 g/mol. Its IUPAC name is 4-methyl-2-[3-(3-pyridin-2-yloxybenzene-2-id-1-yl)-4H-benzo[b][1]benzoborol-4-id-5-yl]pyridine;platinum(2+).

Molecular Properties

• Compound Name: 4-methyl-2-[3-(3-pyridin-2-yloxybenzene-2-id-1-yl)-4H-benzo[b][1]benzoborol-4-id-5-yl]pyridine;platinum(2+)
• PubChem CID: 153421060
• Molecular Formula: C29H19BN2OPt
• Molecular Weight: 617.37 g/mol
• Exact Mass: 617.12
• IUPAC Name: 4-methyl-2-[3-(3-pyridin-2-yloxybenzene-2-id-1-yl)-4H-benzo[b][1]benzoborol-4-id-5-yl]pyridine;platinum(2+)
• SMILES: Cc1ccnc(B2c3[c-]c(-c4[c-]c(Oc5ccccn5)ccc4)ccc3-c3ccccc32)c1.[Pt+2]
• InChI: InChI=1S/C29H19BN2O.Pt/c1-20-14-16-31-28(17-20)30-26-10-3-2-9-24(26)25-13-12-22(19-27(25)30)21-7-6-8-23(18-21)33-29-11-4-5-15-32-29;/h2-17H,1H3;/q-2;+2
• InChIKey: NOGGUYILFBPETG-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 35.01 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.37
LogP ≤ 5	4.34
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 4-methyl-2-[3-(3-pyridin-2-yloxybenzene-2-id-1-yl)-4H-benzo[b][1]benzoborol-4-id-5-yl]pyridine;platinum(2+)?

The IUPAC name of 4-methyl-2-[3-(3-pyridin-2-yloxybenzene-2-id-1-yl)-4H-benzo[b][1]benzoborol-4-id-5-yl]pyridine;platinum(2+) (CID 153421060) is 4-methyl-2-[3-(3-pyridin-2-yloxybenzene-2-id-1-yl)-4H-benzo[b][1]benzoborol-4-id-5-yl]pyridine;platinum(2+).

What is the SMILES notation for 4-methyl-2-[3-(3-pyridin-2-yloxybenzene-2-id-1-yl)-4H-benzo[b][1]benzoborol-4-id-5-yl]pyridine;platinum(2+)?

The canonical SMILES for 4-methyl-2-[3-(3-pyridin-2-yloxybenzene-2-id-1-yl)-4H-benzo[b][1]benzoborol-4-id-5-yl]pyridine;platinum(2+) is Cc1ccnc(B2c3[c-]c(-c4[c-]c(Oc5ccccn5)ccc4)ccc3-c3ccccc32)c1.[Pt+2].

What is the InChIKey of 4-methyl-2-[3-(3-pyridin-2-yloxybenzene-2-id-1-yl)-4H-benzo[b][1]benzoborol-4-id-5-yl]pyridine;platinum(2+)?

The InChIKey is NOGGUYILFBPETG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19BN2O.Pt/c1-20-14-16-31-28(17-20)30-26-10-3-2-9-24(26)25-13-12-22(19-27(25)30)21-7-6-8-23(18-21)33-29-11-4-5-15-32-29;/h2-17H,1H3;/q-2;+2.

What are the key properties of 4-methyl-2-[3-(3-pyridin-2-yloxybenzene-2-id-1-yl)-4H-benzo[b][1]benzoborol-4-id-5-yl]pyridine;platinum(2+)?

4-methyl-2-[3-(3-pyridin-2-yloxybenzene-2-id-1-yl)-4H-benzo[b][1]benzoborol-4-id-5-yl]pyridine;platinum(2+) has a molecular weight of 617.37 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-2-[3-(3-pyridin-2-yloxybenzene-2-id-1-yl)-4H-benzo[b][1]benzoborol-4-id-5-yl]pyridine;platinum(2+) is sourced from PubChem (CID 153421060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).