1-[6-[9-(4-tert-butyl-2-pyridinyl)pyrido[2,3-b]indol-2-yl]oxy-2-pyridinyl]-3-(2,6-diphenylphenyl)-2-methanidyl-1,3,2-benzodiazaborole;platinum

C50H40BN6OPt- — CID 169078719

About 1-[6-[9-(4-tert-butyl-2-pyridinyl)pyrido[2,3-b]indol-2-yl]oxy-2-pyridinyl]-3-(2,6-diphenylphenyl)-2-methanidyl-1,3,2-benzodiazaborole;platinum

1-[6-[9-(4-tert-butyl-2-pyridinyl)pyrido[2,3-b]indol-2-yl]oxy-2-pyridinyl]-3-(2,6-diphenylphenyl)-2-methanidyl-1,3,2-benzodiazaborole;platinum (PubChem CID 169078719) has the molecular formula C50H40BN6OPt- and a molecular weight of 946.80 g/mol. Its IUPAC name is 1-[6-[9-(4-tert-butyl-2-pyridinyl)pyrido[2,3-b]indol-2-yl]oxy-2-pyridinyl]-3-(2,6-diphenylphenyl)-2-methanidyl-1,3,2-benzodiazaborole;platinum.

Molecular Properties

• Compound Name: 1-[6-[9-(4-tert-butyl-2-pyridinyl)pyrido[2,3-b]indol-2-yl]oxy-2-pyridinyl]-3-(2,6-diphenylphenyl)-2-methanidyl-1,3,2-benzodiazaborole;platinum
• PubChem CID: 169078719
• Molecular Formula: C50H40BN6OPt-
• Molecular Weight: 946.80 g/mol
• Exact Mass: 946.30
• IUPAC Name: 1-[6-[9-(4-tert-butyl-2-pyridinyl)pyrido[2,3-b]indol-2-yl]oxy-2-pyridinyl]-3-(2,6-diphenylphenyl)-2-methanidyl-1,3,2-benzodiazaborole;platinum
• SMILES: [CH2-]B1N(c2cccc(Oc3ccc4c5ccccc5n(-c5cc(C(C)(C)C)ccn5)c4n3)n2)c2ccccc2N1c1c(-c2ccccc2)cccc1-c1ccccc1.[Pt]
• InChI: InChI=1S/C50H40BN6O.Pt/c1-50(2,3)36-31-32-52-45(33-36)55-41-24-12-11-21-39(41)40-29-30-47(54-49(40)55)58-46-28-16-27-44(53-46)56-42-25-13-14-26-43(42)57(51(56)4)48-37(34-17-7-5-8-18-34)22-15-23-38(48)35-19-9-6-10-20-35;/h5-33H,4H2,1-3H3;/q-1
• InChIKey: IWTWOZVDVZLTNJ-UHFFFAOYSA-N
• XLogP: 12.54
• TPSA: 59.31 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	946.80
LogP ≤ 5	12.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-[6-[9-(4-tert-butyl-2-pyridinyl)pyrido[2,3-b]indol-2-yl]oxy-2-pyridinyl]-3-(2,6-diphenylphenyl)-2-methanidyl-1,3,2-benzodiazaborole;platinum?

The IUPAC name of 1-[6-[9-(4-tert-butyl-2-pyridinyl)pyrido[2,3-b]indol-2-yl]oxy-2-pyridinyl]-3-(2,6-diphenylphenyl)-2-methanidyl-1,3,2-benzodiazaborole;platinum (CID 169078719) is 1-[6-[9-(4-tert-butyl-2-pyridinyl)pyrido[2,3-b]indol-2-yl]oxy-2-pyridinyl]-3-(2,6-diphenylphenyl)-2-methanidyl-1,3,2-benzodiazaborole;platinum.

What is the SMILES notation for 1-[6-[9-(4-tert-butyl-2-pyridinyl)pyrido[2,3-b]indol-2-yl]oxy-2-pyridinyl]-3-(2,6-diphenylphenyl)-2-methanidyl-1,3,2-benzodiazaborole;platinum?

The canonical SMILES for 1-[6-[9-(4-tert-butyl-2-pyridinyl)pyrido[2,3-b]indol-2-yl]oxy-2-pyridinyl]-3-(2,6-diphenylphenyl)-2-methanidyl-1,3,2-benzodiazaborole;platinum is [CH2-]B1N(c2cccc(Oc3ccc4c5ccccc5n(-c5cc(C(C)(C)C)ccn5)c4n3)n2)c2ccccc2N1c1c(-c2ccccc2)cccc1-c1ccccc1.[Pt].

What is the InChIKey of 1-[6-[9-(4-tert-butyl-2-pyridinyl)pyrido[2,3-b]indol-2-yl]oxy-2-pyridinyl]-3-(2,6-diphenylphenyl)-2-methanidyl-1,3,2-benzodiazaborole;platinum?

The InChIKey is IWTWOZVDVZLTNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H40BN6O.Pt/c1-50(2,3)36-31-32-52-45(33-36)55-41-24-12-11-21-39(41)40-29-30-47(54-49(40)55)58-46-28-16-27-44(53-46)56-42-25-13-14-26-43(42)57(51(56)4)48-37(34-17-7-5-8-18-34)22-15-23-38(48)35-19-9-6-10-20-35;/h5-33H,4H2,1-3H3;/q-1;.

What are the key properties of 1-[6-[9-(4-tert-butyl-2-pyridinyl)pyrido[2,3-b]indol-2-yl]oxy-2-pyridinyl]-3-(2,6-diphenylphenyl)-2-methanidyl-1,3,2-benzodiazaborole;platinum?

1-[6-[9-(4-tert-butyl-2-pyridinyl)pyrido[2,3-b]indol-2-yl]oxy-2-pyridinyl]-3-(2,6-diphenylphenyl)-2-methanidyl-1,3,2-benzodiazaborole;platinum has a molecular weight of 946.80 g/mol, XLogP of 12.54, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[9-(4-tert-butyl-2-pyridinyl)pyrido[2,3-b]indol-2-yl]oxy-2-pyridinyl]-3-(2,6-diphenylphenyl)-2-methanidyl-1,3,2-benzodiazaborole;platinum is sourced from PubChem (CID 169078719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).