2-(3-tert-butyl-10,10'-spirobi[benzo[b][1,4]benzoxasiline]-4-yl)-4-(2,3,5,6-tetraphenylphenyl)pyrimidine

C62H46N2O2Si — CID 140947895

About 2-(3-tert-butyl-10,10'-spirobi[benzo[b][1,4]benzoxasiline]-4-yl)-4-(2,3,5,6-tetraphenylphenyl)pyrimidine

2-(3-tert-butyl-10,10'-spirobi[benzo[b][1,4]benzoxasiline]-4-yl)-4-(2,3,5,6-tetraphenylphenyl)pyrimidine (PubChem CID 140947895) has the molecular formula C62H46N2O2Si and a molecular weight of 879.15 g/mol. Its IUPAC name is 2-(3-tert-butyl-10,10'-spirobi[benzo[b][1,4]benzoxasiline]-4-yl)-4-(2,3,5,6-tetraphenylphenyl)pyrimidine.

Molecular Properties

• Compound Name: 2-(3-tert-butyl-10,10'-spirobi[benzo[b][1,4]benzoxasiline]-4-yl)-4-(2,3,5,6-tetraphenylphenyl)pyrimidine
• PubChem CID: 140947895
• Molecular Formula: C62H46N2O2Si
• Molecular Weight: 879.15 g/mol
• Exact Mass: 878.33
• IUPAC Name: 2-(3-tert-butyl-10,10'-spirobi[benzo[b][1,4]benzoxasiline]-4-yl)-4-(2,3,5,6-tetraphenylphenyl)pyrimidine
• SMILES: CC(C)(C)c1ccc2c(c1-c1nccc(-c3c(-c4ccccc4)c(-c4ccccc4)cc(-c4ccccc4)c3-c3ccccc3)n1)Oc1ccccc1[Si]21c2ccccc2Oc2ccccc21
• InChI: InChI=1S/C62H46N2O2Si/c1-62(2,3)47-36-37-55-60(66-51-32-18-21-35-54(51)67(55)52-33-19-16-30-49(52)65-50-31-17-20-34-53(50)67)58(47)61-63-39-38-48(64-61)59-56(43-26-12-6-13-27-43)45(41-22-8-4-9-23-41)40-46(42-24-10-5-11-25-42)57(59)44-28-14-7-15-29-44/h4-40H,1-3H3
• InChIKey: SVLOTQXCQKICKX-UHFFFAOYSA-N
• XLogP: 13.36
• TPSA: 44.24 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	879.15
LogP ≤ 5	13.36
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 2-(3-tert-butyl-10,10'-spirobi[benzo[b][1,4]benzoxasiline]-4-yl)-4-(2,3,5,6-tetraphenylphenyl)pyrimidine?

The IUPAC name of 2-(3-tert-butyl-10,10'-spirobi[benzo[b][1,4]benzoxasiline]-4-yl)-4-(2,3,5,6-tetraphenylphenyl)pyrimidine (CID 140947895) is 2-(3-tert-butyl-10,10'-spirobi[benzo[b][1,4]benzoxasiline]-4-yl)-4-(2,3,5,6-tetraphenylphenyl)pyrimidine.

What is the SMILES notation for 2-(3-tert-butyl-10,10'-spirobi[benzo[b][1,4]benzoxasiline]-4-yl)-4-(2,3,5,6-tetraphenylphenyl)pyrimidine?

The canonical SMILES for 2-(3-tert-butyl-10,10'-spirobi[benzo[b][1,4]benzoxasiline]-4-yl)-4-(2,3,5,6-tetraphenylphenyl)pyrimidine is CC(C)(C)c1ccc2c(c1-c1nccc(-c3c(-c4ccccc4)c(-c4ccccc4)cc(-c4ccccc4)c3-c3ccccc3)n1)Oc1ccccc1[Si]21c2ccccc2Oc2ccccc21.

What is the InChIKey of 2-(3-tert-butyl-10,10'-spirobi[benzo[b][1,4]benzoxasiline]-4-yl)-4-(2,3,5,6-tetraphenylphenyl)pyrimidine?

The InChIKey is SVLOTQXCQKICKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H46N2O2Si/c1-62(2,3)47-36-37-55-60(66-51-32-18-21-35-54(51)67(55)52-33-19-16-30-49(52)65-50-31-17-20-34-53(50)67)58(47)61-63-39-38-48(64-61)59-56(43-26-12-6-13-27-43)45(41-22-8-4-9-23-41)40-46(42-24-10-5-11-25-42)57(59)44-28-14-7-15-29-44/h4-40H,1-3H3.

What are the key properties of 2-(3-tert-butyl-10,10'-spirobi[benzo[b][1,4]benzoxasiline]-4-yl)-4-(2,3,5,6-tetraphenylphenyl)pyrimidine?

2-(3-tert-butyl-10,10'-spirobi[benzo[b][1,4]benzoxasiline]-4-yl)-4-(2,3,5,6-tetraphenylphenyl)pyrimidine has a molecular weight of 879.15 g/mol, XLogP of 13.36, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-tert-butyl-10,10'-spirobi[benzo[b][1,4]benzoxasiline]-4-yl)-4-(2,3,5,6-tetraphenylphenyl)pyrimidine is sourced from PubChem (CID 140947895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).