2-[3-[5-(4-methyl-2-pyridinyl)-4H-benzo[b][1]benzoborol-4-id-3-yl]benzene-2-id-1-yl]oxy-4-(trifluoromethyl)pyridine;platinum(2+)

C30H18BF3N2OPt — CID 153421532

About 2-[3-[5-(4-methyl-2-pyridinyl)-4H-benzo[b][1]benzoborol-4-id-3-yl]benzene-2-id-1-yl]oxy-4-(trifluoromethyl)pyridine;platinum(2+)

2-[3-[5-(4-methyl-2-pyridinyl)-4H-benzo[b][1]benzoborol-4-id-3-yl]benzene-2-id-1-yl]oxy-4-(trifluoromethyl)pyridine;platinum(2+) (PubChem CID 153421532) has the molecular formula C30H18BF3N2OPt and a molecular weight of 685.37 g/mol. Its IUPAC name is 2-[3-[5-(4-methyl-2-pyridinyl)-4H-benzo[b][1]benzoborol-4-id-3-yl]benzene-2-id-1-yl]oxy-4-(trifluoromethyl)pyridine;platinum(2+).

Molecular Properties

• Compound Name: 2-[3-[5-(4-methyl-2-pyridinyl)-4H-benzo[b][1]benzoborol-4-id-3-yl]benzene-2-id-1-yl]oxy-4-(trifluoromethyl)pyridine;platinum(2+)
• PubChem CID: 153421532
• Molecular Formula: C30H18BF3N2OPt
• Molecular Weight: 685.37 g/mol
• Exact Mass: 685.11
• IUPAC Name: 2-[3-[5-(4-methyl-2-pyridinyl)-4H-benzo[b][1]benzoborol-4-id-3-yl]benzene-2-id-1-yl]oxy-4-(trifluoromethyl)pyridine;platinum(2+)
• SMILES: Cc1ccnc(B2c3[c-]c(-c4[c-]c(Oc5cc(C(F)(F)F)ccn5)ccc4)ccc3-c3ccccc32)c1.[Pt+2]
• InChI: InChI=1S/C30H18BF3N2O.Pt/c1-19-11-13-35-28(15-19)31-26-8-3-2-7-24(26)25-10-9-21(17-27(25)31)20-5-4-6-23(16-20)37-29-18-22(12-14-36-29)30(32,33)34;/h2-15,18H,1H3;/q-2;+2
• InChIKey: ZTPYEQYCHWXNFN-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 35.01 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.37
LogP ≤ 5	5.36
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 2-[3-[5-(4-methyl-2-pyridinyl)-4H-benzo[b][1]benzoborol-4-id-3-yl]benzene-2-id-1-yl]oxy-4-(trifluoromethyl)pyridine;platinum(2+)?

The IUPAC name of 2-[3-[5-(4-methyl-2-pyridinyl)-4H-benzo[b][1]benzoborol-4-id-3-yl]benzene-2-id-1-yl]oxy-4-(trifluoromethyl)pyridine;platinum(2+) (CID 153421532) is 2-[3-[5-(4-methyl-2-pyridinyl)-4H-benzo[b][1]benzoborol-4-id-3-yl]benzene-2-id-1-yl]oxy-4-(trifluoromethyl)pyridine;platinum(2+).

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

The canonical SMILES for 2-[3-[5-(4-methyl-2-pyridinyl)-4H-benzo[b][1]benzoborol-4-id-3-yl]benzene-2-id-1-yl]oxy-4-(trifluoromethyl)pyridine;platinum(2+) is Cc1ccnc(B2c3[c-]c(-c4[c-]c(Oc5cc(C(F)(F)F)ccn5)ccc4)ccc3-c3ccccc32)c1.[Pt+2].

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

The InChIKey is ZTPYEQYCHWXNFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H18BF3N2O.Pt/c1-19-11-13-35-28(15-19)31-26-8-3-2-7-24(26)25-10-9-21(17-27(25)31)20-5-4-6-23(16-20)37-29-18-22(12-14-36-29)30(32,33)34;/h2-15,18H,1H3;/q-2;+2.

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

2-[3-[5-(4-methyl-2-pyridinyl)-4H-benzo[b][1]benzoborol-4-id-3-yl]benzene-2-id-1-yl]oxy-4-(trifluoromethyl)pyridine;platinum(2+) has a molecular weight of 685.37 g/mol, XLogP of 5.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[5-(4-methyl-2-pyridinyl)-4H-benzo[b][1]benzoborol-4-id-3-yl]benzene-2-id-1-yl]oxy-4-(trifluoromethyl)pyridine;platinum(2+) is sourced from PubChem (CID 153421532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).