2-[3-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]-3-[2,6-di(propan-2-yl)phenyl]-1,3,2-benzodiazaborol-1-ide;platinum

C45H42BN4OPt-3 — CID 167354123

About 2-[3-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]-3-[2,6-di(propan-2-yl)phenyl]-1,3,2-benzodiazaborol-1-ide;platinum

2-[3-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]-3-[2,6-di(propan-2-yl)phenyl]-1,3,2-benzodiazaborol-1-ide;platinum (PubChem CID 167354123) has the molecular formula C45H42BN4OPt-3 and a molecular weight of 860.75 g/mol. Its IUPAC name is 2-[3-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]-3-[2,6-di(propan-2-yl)phenyl]-1,3,2-benzodiazaborol-1-ide;platinum.

Molecular Properties

• Compound Name: 2-[3-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]-3-[2,6-di(propan-2-yl)phenyl]-1,3,2-benzodiazaborol-1-ide;platinum
• PubChem CID: 167354123
• Molecular Formula: C45H42BN4OPt-3
• Molecular Weight: 860.75 g/mol
• Exact Mass: 860.31
• IUPAC Name: 2-[3-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]-3-[2,6-di(propan-2-yl)phenyl]-1,3,2-benzodiazaborol-1-ide;platinum
• SMILES: CC(C)c1cccc(C(C)C)c1N1B(c2[c-]c(Oc3[c-]c4c(cc3)c3ccccc3n4-c3cc(C(C)(C)C)ccn3)ccc2)[N-]c2ccccc21.[Pt]
• InChI: InChI=1S/C45H42BN4O.Pt/c1-29(2)35-17-13-18-36(30(3)4)44(35)50-41-21-11-9-19-39(41)48-46(50)32-14-12-15-33(27-32)51-34-22-23-38-37-16-8-10-20-40(37)49(42(38)28-34)43-26-31(24-25-47-43)45(5,6)7;/h8-26,29-30H,1-7H3;/q-3
• InChIKey: WLNKQBJKMRCUAJ-UHFFFAOYSA-N
• XLogP: 11.67
• TPSA: 44.39 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	860.75
LogP ≤ 5	11.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]-3-[2,6-di(propan-2-yl)phenyl]-1,3,2-benzodiazaborol-1-ide;platinum?

The IUPAC name of 2-[3-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]-3-[2,6-di(propan-2-yl)phenyl]-1,3,2-benzodiazaborol-1-ide;platinum (CID 167354123) is 2-[3-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]-3-[2,6-di(propan-2-yl)phenyl]-1,3,2-benzodiazaborol-1-ide;platinum.

What is the SMILES notation for 2-[3-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]-3-[2,6-di(propan-2-yl)phenyl]-1,3,2-benzodiazaborol-1-ide;platinum?

The canonical SMILES for 2-[3-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]-3-[2,6-di(propan-2-yl)phenyl]-1,3,2-benzodiazaborol-1-ide;platinum is CC(C)c1cccc(C(C)C)c1N1B(c2[c-]c(Oc3[c-]c4c(cc3)c3ccccc3n4-c3cc(C(C)(C)C)ccn3)ccc2)[N-]c2ccccc21.[Pt].

What is the InChIKey of 2-[3-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]-3-[2,6-di(propan-2-yl)phenyl]-1,3,2-benzodiazaborol-1-ide;platinum?

The InChIKey is WLNKQBJKMRCUAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H42BN4O.Pt/c1-29(2)35-17-13-18-36(30(3)4)44(35)50-41-21-11-9-19-39(41)48-46(50)32-14-12-15-33(27-32)51-34-22-23-38-37-16-8-10-20-40(37)49(42(38)28-34)43-26-31(24-25-47-43)45(5,6)7;/h8-26,29-30H,1-7H3;/q-3;.

What are the key properties of 2-[3-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]-3-[2,6-di(propan-2-yl)phenyl]-1,3,2-benzodiazaborol-1-ide;platinum?

2-[3-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]-3-[2,6-di(propan-2-yl)phenyl]-1,3,2-benzodiazaborol-1-ide;platinum has a molecular weight of 860.75 g/mol, XLogP of 11.67, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]-3-[2,6-di(propan-2-yl)phenyl]-1,3,2-benzodiazaborol-1-ide;platinum is sourced from PubChem (CID 167354123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).