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

C64H42N4Si — CID 123558227

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

5-(4,6-diphenylpyrimidin-2-yl)-3-[9-(4-phenylphenyl)carbazol-3-yl]spiro[benzo[b][1,4]benzazasiline-10,5'-benzo[b][1]benzosilole] (PubChem CID 123558227) has the molecular formula C64H42N4Si and a molecular weight of 895.15 g/mol. Its IUPAC name is 5-(4,6-diphenylpyrimidin-2-yl)-3-[9-(4-phenylphenyl)carbazol-3-yl]spiro[benzo[b][1,4]benzazasiline-10,5'-benzo[b][1]benzosilole].

Molecular Properties

• Compound Name: 5-(4,6-diphenylpyrimidin-2-yl)-3-[9-(4-phenylphenyl)carbazol-3-yl]spiro[benzo[b][1,4]benzazasiline-10,5'-benzo[b][1]benzosilole]
• PubChem CID: 123558227
• Molecular Formula: C64H42N4Si
• Molecular Weight: 895.15 g/mol
• Exact Mass: 894.32
• IUPAC Name: 5-(4,6-diphenylpyrimidin-2-yl)-3-[9-(4-phenylphenyl)carbazol-3-yl]spiro[benzo[b][1,4]benzazasiline-10,5'-benzo[b][1]benzosilole]
• SMILES: c1ccc(-c2ccc(-n3c4ccccc4c4cc(-c5ccc6c(c5)N(c5nc(-c7ccccc7)cc(-c7ccccc7)n5)c5ccccc5[Si]65c6ccccc6-c6ccccc65)ccc43)cc2)cc1
• InChI: InChI=1S/C64H42N4Si/c1-4-18-43(19-5-1)44-32-36-49(37-33-44)67-56-27-13-10-24-50(56)53-40-47(34-38-57(53)67)48-35-39-63-59(41-48)68(64-65-54(45-20-6-2-7-21-45)42-55(66-64)46-22-8-3-9-23-46)58-28-14-17-31-62(58)69(63)60-29-15-11-25-51(60)52-26-12-16-30-61(52)69/h1-42H
• InChIKey: ZNIBXUJKEYBVQB-UHFFFAOYSA-N
• XLogP: 13.38
• TPSA: 33.95 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	895.15
LogP ≤ 5	13.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-(4,6-diphenylpyrimidin-2-yl)-3-[9-(4-phenylphenyl)carbazol-3-yl]spiro[benzo[b][1,4]benzazasiline-10,5'-benzo[b][1]benzosilole] (CID 123558227) is 5-(4,6-diphenylpyrimidin-2-yl)-3-[9-(4-phenylphenyl)carbazol-3-yl]spiro[benzo[b][1,4]benzazasiline-10,5'-benzo[b][1]benzosilole].

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

The canonical SMILES for 5-(4,6-diphenylpyrimidin-2-yl)-3-[9-(4-phenylphenyl)carbazol-3-yl]spiro[benzo[b][1,4]benzazasiline-10,5'-benzo[b][1]benzosilole] is c1ccc(-c2ccc(-n3c4ccccc4c4cc(-c5ccc6c(c5)N(c5nc(-c7ccccc7)cc(-c7ccccc7)n5)c5ccccc5[Si]65c6ccccc6-c6ccccc65)ccc43)cc2)cc1.

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

The InChIKey is ZNIBXUJKEYBVQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H42N4Si/c1-4-18-43(19-5-1)44-32-36-49(37-33-44)67-56-27-13-10-24-50(56)53-40-47(34-38-57(53)67)48-35-39-63-59(41-48)68(64-65-54(45-20-6-2-7-21-45)42-55(66-64)46-22-8-3-9-23-46)58-28-14-17-31-62(58)69(63)60-29-15-11-25-51(60)52-26-12-16-30-61(52)69/h1-42H.

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

5-(4,6-diphenylpyrimidin-2-yl)-3-[9-(4-phenylphenyl)carbazol-3-yl]spiro[benzo[b][1,4]benzazasiline-10,5'-benzo[b][1]benzosilole] has a molecular weight of 895.15 g/mol, XLogP of 13.38, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4,6-diphenylpyrimidin-2-yl)-3-[9-(4-phenylphenyl)carbazol-3-yl]spiro[benzo[b][1,4]benzazasiline-10,5'-benzo[b][1]benzosilole] is sourced from PubChem (CID 123558227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).