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

C30H21BN2OPt — CID 153421680

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

4-methyl-2-[3-[3-[(5-methyl-2-pyridinyl)oxy]benzene-2-id-1-yl]-4H-benzo[b][1]benzoborol-4-id-5-yl]pyridine;platinum(2+) (PubChem CID 153421680) has the molecular formula C30H21BN2OPt and a molecular weight of 631.40 g/mol. Its IUPAC name is 4-methyl-2-[3-[3-[(5-methyl-2-pyridinyl)oxy]benzene-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-[(5-methyl-2-pyridinyl)oxy]benzene-2-id-1-yl]-4H-benzo[b][1]benzoborol-4-id-5-yl]pyridine;platinum(2+)
• PubChem CID: 153421680
• Molecular Formula: C30H21BN2OPt
• Molecular Weight: 631.40 g/mol
• Exact Mass: 631.14
• IUPAC Name: 4-methyl-2-[3-[3-[(5-methyl-2-pyridinyl)oxy]benzene-2-id-1-yl]-4H-benzo[b][1]benzoborol-4-id-5-yl]pyridine;platinum(2+)
• SMILES: Cc1ccc(Oc2[c-]c(-c3[c-]c4c(cc3)-c3ccccc3B4c3cc(C)ccn3)ccc2)nc1.[Pt+2]
• InChI: InChI=1S/C30H21BN2O.Pt/c1-20-14-15-32-29(16-20)31-27-9-4-3-8-25(27)26-12-11-23(18-28(26)31)22-6-5-7-24(17-22)34-30-13-10-21(2)19-33-30;/h3-16,19H,1-2H3;/q-2;+2
• InChIKey: SXGRHMAYZOHMIN-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 35.01 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.40
LogP ≤ 5	4.65
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-[(5-methyl-2-pyridinyl)oxy]benzene-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-[(5-methyl-2-pyridinyl)oxy]benzene-2-id-1-yl]-4H-benzo[b][1]benzoborol-4-id-5-yl]pyridine;platinum(2+) (CID 153421680) is 4-methyl-2-[3-[3-[(5-methyl-2-pyridinyl)oxy]benzene-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-[(5-methyl-2-pyridinyl)oxy]benzene-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-[(5-methyl-2-pyridinyl)oxy]benzene-2-id-1-yl]-4H-benzo[b][1]benzoborol-4-id-5-yl]pyridine;platinum(2+) is Cc1ccc(Oc2[c-]c(-c3[c-]c4c(cc3)-c3ccccc3B4c3cc(C)ccn3)ccc2)nc1.[Pt+2].

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

The InChIKey is SXGRHMAYZOHMIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21BN2O.Pt/c1-20-14-15-32-29(16-20)31-27-9-4-3-8-25(27)26-12-11-23(18-28(26)31)22-6-5-7-24(17-22)34-30-13-10-21(2)19-33-30;/h3-16,19H,1-2H3;/q-2;+2.

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

4-methyl-2-[3-[3-[(5-methyl-2-pyridinyl)oxy]benzene-2-id-1-yl]-4H-benzo[b][1]benzoborol-4-id-5-yl]pyridine;platinum(2+) has a molecular weight of 631.40 g/mol, XLogP of 4.65, 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-[(5-methyl-2-pyridinyl)oxy]benzene-2-id-1-yl]-4H-benzo[b][1]benzoborol-4-id-5-yl]pyridine;platinum(2+) is sourced from PubChem (CID 153421680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).