6-[3-tert-butyl-5-[(9-pyridin-2-yl-1H-carbazol-1-id-2-yl)oxy]benzene-6-id-1-yl]-2-phenyl-5H-[1,2,4]triazolo[1,5-c]quinazolin-5-ide;platinum

C42H31N6OPt-3 — CID 162771897

About 6-[3-tert-butyl-5-[(9-pyridin-2-yl-1H-carbazol-1-id-2-yl)oxy]benzene-6-id-1-yl]-2-phenyl-5H-[1,2,4]triazolo[1,5-c]quinazolin-5-ide;platinum

6-[3-tert-butyl-5-[(9-pyridin-2-yl-1H-carbazol-1-id-2-yl)oxy]benzene-6-id-1-yl]-2-phenyl-5H-[1,2,4]triazolo[1,5-c]quinazolin-5-ide;platinum (PubChem CID 162771897) has the molecular formula C42H31N6OPt-3 and a molecular weight of 830.83 g/mol. Its IUPAC name is 6-[3-tert-butyl-5-[(9-pyridin-2-yl-1H-carbazol-1-id-2-yl)oxy]benzene-6-id-1-yl]-2-phenyl-5H-[1,2,4]triazolo[1,5-c]quinazolin-5-ide;platinum.

Molecular Properties

• Compound Name: 6-[3-tert-butyl-5-[(9-pyridin-2-yl-1H-carbazol-1-id-2-yl)oxy]benzene-6-id-1-yl]-2-phenyl-5H-[1,2,4]triazolo[1,5-c]quinazolin-5-ide;platinum
• PubChem CID: 162771897
• Molecular Formula: C42H31N6OPt-3
• Molecular Weight: 830.83 g/mol
• Exact Mass: 830.22
• IUPAC Name: 6-[3-tert-butyl-5-[(9-pyridin-2-yl-1H-carbazol-1-id-2-yl)oxy]benzene-6-id-1-yl]-2-phenyl-5H-[1,2,4]triazolo[1,5-c]quinazolin-5-ide;platinum
• SMILES: CC(C)(C)c1cc(Oc2[c-]c3c(cc2)c2ccccc2n3-c2ccccn2)[c-]c(N2[CH-]n3nc(-c4ccccc4)nc3-c3ccccc32)c1.[Pt]
• InChI: InChI=1S/C42H31N6O.Pt/c1-42(2,3)29-23-30(46-27-47-41(35-16-8-9-17-36(35)46)44-40(45-47)28-13-5-4-6-14-28)25-32(24-29)49-31-20-21-34-33-15-7-10-18-37(33)48(38(34)26-31)39-19-11-12-22-43-39;/h4-24,27H,1-3H3;/q-3
• InChIKey: MBVIISJOGWWMCM-UHFFFAOYSA-N
• XLogP: 9.91
• TPSA: 61.00 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	830.83
LogP ≤ 5	9.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[3-tert-butyl-5-[(9-pyridin-2-yl-1H-carbazol-1-id-2-yl)oxy]benzene-6-id-1-yl]-2-phenyl-5H-[1,2,4]triazolo[1,5-c]quinazolin-5-ide;platinum?

The IUPAC name of 6-[3-tert-butyl-5-[(9-pyridin-2-yl-1H-carbazol-1-id-2-yl)oxy]benzene-6-id-1-yl]-2-phenyl-5H-[1,2,4]triazolo[1,5-c]quinazolin-5-ide;platinum (CID 162771897) is 6-[3-tert-butyl-5-[(9-pyridin-2-yl-1H-carbazol-1-id-2-yl)oxy]benzene-6-id-1-yl]-2-phenyl-5H-[1,2,4]triazolo[1,5-c]quinazolin-5-ide;platinum.

What is the SMILES notation for 6-[3-tert-butyl-5-[(9-pyridin-2-yl-1H-carbazol-1-id-2-yl)oxy]benzene-6-id-1-yl]-2-phenyl-5H-[1,2,4]triazolo[1,5-c]quinazolin-5-ide;platinum?

The canonical SMILES for 6-[3-tert-butyl-5-[(9-pyridin-2-yl-1H-carbazol-1-id-2-yl)oxy]benzene-6-id-1-yl]-2-phenyl-5H-[1,2,4]triazolo[1,5-c]quinazolin-5-ide;platinum is CC(C)(C)c1cc(Oc2[c-]c3c(cc2)c2ccccc2n3-c2ccccn2)[c-]c(N2[CH-]n3nc(-c4ccccc4)nc3-c3ccccc32)c1.[Pt].

What is the InChIKey of 6-[3-tert-butyl-5-[(9-pyridin-2-yl-1H-carbazol-1-id-2-yl)oxy]benzene-6-id-1-yl]-2-phenyl-5H-[1,2,4]triazolo[1,5-c]quinazolin-5-ide;platinum?

The InChIKey is MBVIISJOGWWMCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H31N6O.Pt/c1-42(2,3)29-23-30(46-27-47-41(35-16-8-9-17-36(35)46)44-40(45-47)28-13-5-4-6-14-28)25-32(24-29)49-31-20-21-34-33-15-7-10-18-37(33)48(38(34)26-31)39-19-11-12-22-43-39;/h4-24,27H,1-3H3;/q-3;.

What are the key properties of 6-[3-tert-butyl-5-[(9-pyridin-2-yl-1H-carbazol-1-id-2-yl)oxy]benzene-6-id-1-yl]-2-phenyl-5H-[1,2,4]triazolo[1,5-c]quinazolin-5-ide;platinum?

6-[3-tert-butyl-5-[(9-pyridin-2-yl-1H-carbazol-1-id-2-yl)oxy]benzene-6-id-1-yl]-2-phenyl-5H-[1,2,4]triazolo[1,5-c]quinazolin-5-ide;platinum has a molecular weight of 830.83 g/mol, XLogP of 9.91, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-tert-butyl-5-[(9-pyridin-2-yl-1H-carbazol-1-id-2-yl)oxy]benzene-6-id-1-yl]-2-phenyl-5H-[1,2,4]triazolo[1,5-c]quinazolin-5-ide;platinum is sourced from PubChem (CID 162771897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).