9-[3-[3-(1,3,2-benzodioxaborol-2-yl)benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-3,6-dimethylpyrido[2,3-b]indole;platinum(2+)

C31H21BN2O3Pt — CID 156625687

About 9-[3-[3-(1,3,2-benzodioxaborol-2-yl)benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-3,6-dimethylpyrido[2,3-b]indole;platinum(2+)

9-[3-[3-(1,3,2-benzodioxaborol-2-yl)benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-3,6-dimethylpyrido[2,3-b]indole;platinum(2+) (PubChem CID 156625687) has the molecular formula C31H21BN2O3Pt and a molecular weight of 675.41 g/mol. Its IUPAC name is 9-[3-[3-(1,3,2-benzodioxaborol-2-yl)benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-3,6-dimethylpyrido[2,3-b]indole;platinum(2+).

Molecular Properties

• Compound Name: 9-[3-[3-(1,3,2-benzodioxaborol-2-yl)benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-3,6-dimethylpyrido[2,3-b]indole;platinum(2+)
• PubChem CID: 156625687
• Molecular Formula: C31H21BN2O3Pt
• Molecular Weight: 675.41 g/mol
• Exact Mass: 675.13
• IUPAC Name: 9-[3-[3-(1,3,2-benzodioxaborol-2-yl)benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-3,6-dimethylpyrido[2,3-b]indole;platinum(2+)
• SMILES: Cc1ccc2c(c1)c1cc(C)cnc1n2-c1[c-]c(Oc2[c-]c(B3Oc4ccccc4O3)ccc2)ccc1.[Pt+2]
• InChI: InChI=1S/C31H21BN2O3.Pt/c1-20-13-14-28-26(15-20)27-16-21(2)19-33-31(27)34(28)23-8-6-10-25(18-23)35-24-9-5-7-22(17-24)32-36-29-11-3-4-12-30(29)37-32;/h3-16,19H,1-2H3;/q-2;+2
• InChIKey: GFEQFVODVNQMAJ-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 45.51 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.41
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 9-[3-[3-(1,3,2-benzodioxaborol-2-yl)benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-3,6-dimethylpyrido[2,3-b]indole;platinum(2+)?

The IUPAC name of 9-[3-[3-(1,3,2-benzodioxaborol-2-yl)benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-3,6-dimethylpyrido[2,3-b]indole;platinum(2+) (CID 156625687) is 9-[3-[3-(1,3,2-benzodioxaborol-2-yl)benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-3,6-dimethylpyrido[2,3-b]indole;platinum(2+).

What is the SMILES notation for 9-[3-[3-(1,3,2-benzodioxaborol-2-yl)benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-3,6-dimethylpyrido[2,3-b]indole;platinum(2+)?

The canonical SMILES for 9-[3-[3-(1,3,2-benzodioxaborol-2-yl)benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-3,6-dimethylpyrido[2,3-b]indole;platinum(2+) is Cc1ccc2c(c1)c1cc(C)cnc1n2-c1[c-]c(Oc2[c-]c(B3Oc4ccccc4O3)ccc2)ccc1.[Pt+2].

What is the InChIKey of 9-[3-[3-(1,3,2-benzodioxaborol-2-yl)benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-3,6-dimethylpyrido[2,3-b]indole;platinum(2+)?

The InChIKey is GFEQFVODVNQMAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21BN2O3.Pt/c1-20-13-14-28-26(15-20)27-16-21(2)19-33-31(27)34(28)23-8-6-10-25(18-23)35-24-9-5-7-22(17-24)32-36-29-11-3-4-12-30(29)37-32;/h3-16,19H,1-2H3;/q-2;+2.

What are the key properties of 9-[3-[3-(1,3,2-benzodioxaborol-2-yl)benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-3,6-dimethylpyrido[2,3-b]indole;platinum(2+)?

9-[3-[3-(1,3,2-benzodioxaborol-2-yl)benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-3,6-dimethylpyrido[2,3-b]indole;platinum(2+) has a molecular weight of 675.41 g/mol, XLogP of 6.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-[3-(1,3,2-benzodioxaborol-2-yl)benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-3,6-dimethylpyrido[2,3-b]indole;platinum(2+) is sourced from PubChem (CID 156625687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).