5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-[9-(4-methylphenyl)carbazol-3-yl]spiro[benzo[b][1,4]benzazasiline-10,5'-benzo[b][1]benzosilole]

C58H39N5Si — CID 123634048

About 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-[9-(4-methylphenyl)carbazol-3-yl]spiro[benzo[b][1,4]benzazasiline-10,5'-benzo[b][1]benzosilole]

5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-[9-(4-methylphenyl)carbazol-3-yl]spiro[benzo[b][1,4]benzazasiline-10,5'-benzo[b][1]benzosilole] (PubChem CID 123634048) has the molecular formula C58H39N5Si and a molecular weight of 834.07 g/mol. Its IUPAC name is 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-[9-(4-methylphenyl)carbazol-3-yl]spiro[benzo[b][1,4]benzazasiline-10,5'-benzo[b][1]benzosilole].

Molecular Properties

• Compound Name: 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-[9-(4-methylphenyl)carbazol-3-yl]spiro[benzo[b][1,4]benzazasiline-10,5'-benzo[b][1]benzosilole]
• PubChem CID: 123634048
• Molecular Formula: C58H39N5Si
• Molecular Weight: 834.07 g/mol
• Exact Mass: 833.30
• IUPAC Name: 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-[9-(4-methylphenyl)carbazol-3-yl]spiro[benzo[b][1,4]benzazasiline-10,5'-benzo[b][1]benzosilole]
• SMILES: Cc1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)N(c4nc(-c6ccccc6)nc(-c6ccccc6)n4)c4ccccc4[Si]54c5ccccc5-c5ccccc54)ccc32)cc1
• InChI: InChI=1S/C58H39N5Si/c1-38-28-32-43(33-29-38)62-48-23-11-8-20-44(48)47-36-41(30-34-49(47)62)42-31-35-55-51(37-42)63(58-60-56(39-16-4-2-5-17-39)59-57(61-58)40-18-6-3-7-19-40)50-24-12-15-27-54(50)64(55)52-25-13-9-21-45(52)46-22-10-14-26-53(46)64/h2-37H,1H3
• InChIKey: JAIMWQACRHREDE-UHFFFAOYSA-N
• XLogP: 11.42
• TPSA: 46.84 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	834.07
LogP ≤ 5	11.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-[9-(4-methylphenyl)carbazol-3-yl]spiro[benzo[b][1,4]benzazasiline-10,5'-benzo[b][1]benzosilole]?

The IUPAC name of 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-[9-(4-methylphenyl)carbazol-3-yl]spiro[benzo[b][1,4]benzazasiline-10,5'-benzo[b][1]benzosilole] (CID 123634048) is 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-[9-(4-methylphenyl)carbazol-3-yl]spiro[benzo[b][1,4]benzazasiline-10,5'-benzo[b][1]benzosilole].

What is the SMILES notation for 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-[9-(4-methylphenyl)carbazol-3-yl]spiro[benzo[b][1,4]benzazasiline-10,5'-benzo[b][1]benzosilole]?

The canonical SMILES for 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-[9-(4-methylphenyl)carbazol-3-yl]spiro[benzo[b][1,4]benzazasiline-10,5'-benzo[b][1]benzosilole] is Cc1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)N(c4nc(-c6ccccc6)nc(-c6ccccc6)n4)c4ccccc4[Si]54c5ccccc5-c5ccccc54)ccc32)cc1.

What is the InChIKey of 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-[9-(4-methylphenyl)carbazol-3-yl]spiro[benzo[b][1,4]benzazasiline-10,5'-benzo[b][1]benzosilole]?

The InChIKey is JAIMWQACRHREDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H39N5Si/c1-38-28-32-43(33-29-38)62-48-23-11-8-20-44(48)47-36-41(30-34-49(47)62)42-31-35-55-51(37-42)63(58-60-56(39-16-4-2-5-17-39)59-57(61-58)40-18-6-3-7-19-40)50-24-12-15-27-54(50)64(55)52-25-13-9-21-45(52)46-22-10-14-26-53(46)64/h2-37H,1H3.

What are the key properties of 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-[9-(4-methylphenyl)carbazol-3-yl]spiro[benzo[b][1,4]benzazasiline-10,5'-benzo[b][1]benzosilole]?

5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-[9-(4-methylphenyl)carbazol-3-yl]spiro[benzo[b][1,4]benzazasiline-10,5'-benzo[b][1]benzosilole] has a molecular weight of 834.07 g/mol, XLogP of 11.42, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-[9-(4-methylphenyl)carbazol-3-yl]spiro[benzo[b][1,4]benzazasiline-10,5'-benzo[b][1]benzosilole] is sourced from PubChem (CID 123634048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).