2,4-bis(5,5-dimethyl-3-phenylbenzo[b][1]benzosilol-4-yl)-6-phenyl-1,3,5-triazine

C49H39N3Si2 — CID 156661404

About 2,4-bis(5,5-dimethyl-3-phenylbenzo[b][1]benzosilol-4-yl)-6-phenyl-1,3,5-triazine

2,4-bis(5,5-dimethyl-3-phenylbenzo[b][1]benzosilol-4-yl)-6-phenyl-1,3,5-triazine (PubChem CID 156661404) has the molecular formula C49H39N3Si2 and a molecular weight of 726.04 g/mol. Its IUPAC name is 2,4-bis(5,5-dimethyl-3-phenylbenzo[b][1]benzosilol-4-yl)-6-phenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2,4-bis(5,5-dimethyl-3-phenylbenzo[b][1]benzosilol-4-yl)-6-phenyl-1,3,5-triazine
• PubChem CID: 156661404
• Molecular Formula: C49H39N3Si2
• Molecular Weight: 726.04 g/mol
• Exact Mass: 725.27
• IUPAC Name: 2,4-bis(5,5-dimethyl-3-phenylbenzo[b][1]benzosilol-4-yl)-6-phenyl-1,3,5-triazine
• SMILES: C[Si]1(C)c2ccccc2-c2ccc(-c3ccccc3)c(-c3nc(-c4ccccc4)nc(-c4c(-c5ccccc5)ccc5c4[Si](C)(C)c4ccccc4-5)n3)c21
• InChI: InChI=1S/C49H39N3Si2/c1-53(2)41-26-16-14-24-37(41)39-30-28-35(32-18-8-5-9-19-32)43(45(39)53)48-50-47(34-22-12-7-13-23-34)51-49(52-48)44-36(33-20-10-6-11-21-33)29-31-40-38-25-15-17-27-42(38)54(3,4)46(40)44/h5-31H,1-4H3
• InChIKey: VTKQPVUWTJBFRV-UHFFFAOYSA-N
• XLogP: 9.81
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.04
LogP ≤ 5	9.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(5,5-dimethyl-3-phenylbenzo[b][1]benzosilol-4-yl)-6-phenyl-1,3,5-triazine?

The IUPAC name of 2,4-bis(5,5-dimethyl-3-phenylbenzo[b][1]benzosilol-4-yl)-6-phenyl-1,3,5-triazine (CID 156661404) is 2,4-bis(5,5-dimethyl-3-phenylbenzo[b][1]benzosilol-4-yl)-6-phenyl-1,3,5-triazine.

What is the SMILES notation for 2,4-bis(5,5-dimethyl-3-phenylbenzo[b][1]benzosilol-4-yl)-6-phenyl-1,3,5-triazine?

The canonical SMILES for 2,4-bis(5,5-dimethyl-3-phenylbenzo[b][1]benzosilol-4-yl)-6-phenyl-1,3,5-triazine is C[Si]1(C)c2ccccc2-c2ccc(-c3ccccc3)c(-c3nc(-c4ccccc4)nc(-c4c(-c5ccccc5)ccc5c4[Si](C)(C)c4ccccc4-5)n3)c21.

What is the InChIKey of 2,4-bis(5,5-dimethyl-3-phenylbenzo[b][1]benzosilol-4-yl)-6-phenyl-1,3,5-triazine?

The InChIKey is VTKQPVUWTJBFRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H39N3Si2/c1-53(2)41-26-16-14-24-37(41)39-30-28-35(32-18-8-5-9-19-32)43(45(39)53)48-50-47(34-22-12-7-13-23-34)51-49(52-48)44-36(33-20-10-6-11-21-33)29-31-40-38-25-15-17-27-42(38)54(3,4)46(40)44/h5-31H,1-4H3.

What are the key properties of 2,4-bis(5,5-dimethyl-3-phenylbenzo[b][1]benzosilol-4-yl)-6-phenyl-1,3,5-triazine?

2,4-bis(5,5-dimethyl-3-phenylbenzo[b][1]benzosilol-4-yl)-6-phenyl-1,3,5-triazine has a molecular weight of 726.04 g/mol, XLogP of 9.81, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-bis(5,5-dimethyl-3-phenylbenzo[b][1]benzosilol-4-yl)-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 156661404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).