trimethyl-[6-[7-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,3-benzoxazol-2-yl]dibenzofuran-3-yl]silane

C40H39NO2Si — CID 171468525

About trimethyl-[6-[7-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,3-benzoxazol-2-yl]dibenzofuran-3-yl]silane

trimethyl-[6-[7-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,3-benzoxazol-2-yl]dibenzofuran-3-yl]silane (PubChem CID 171468525) has the molecular formula C40H39NO2Si and a molecular weight of 593.84 g/mol. Its IUPAC name is trimethyl-[6-[7-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,3-benzoxazol-2-yl]dibenzofuran-3-yl]silane.

Molecular Properties

• Compound Name: trimethyl-[6-[7-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,3-benzoxazol-2-yl]dibenzofuran-3-yl]silane
• PubChem CID: 171468525
• Molecular Formula: C40H39NO2Si
• Molecular Weight: 593.84 g/mol
• Exact Mass: 593.28
• IUPAC Name: trimethyl-[6-[7-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,3-benzoxazol-2-yl]dibenzofuran-3-yl]silane
• SMILES: CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-c1cccc2nc(-c3cccc4c3oc3cc([Si](C)(C)C)ccc34)oc12
• InChI: InChI=1S/C40H39NO2Si/c1-24(2)33-21-27(26-13-9-8-10-14-26)22-34(25(3)4)37(33)31-16-12-18-35-39(31)43-40(41-35)32-17-11-15-30-29-20-19-28(44(5,6)7)23-36(29)42-38(30)32/h8-25H,1-7H3
• InChIKey: QKEDERDZKZSKBZ-UHFFFAOYSA-N
• XLogP: 11.52
• TPSA: 39.17 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.84
LogP ≤ 5	11.52
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 trimethyl-[6-[7-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,3-benzoxazol-2-yl]dibenzofuran-3-yl]silane?

The IUPAC name of trimethyl-[6-[7-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,3-benzoxazol-2-yl]dibenzofuran-3-yl]silane (CID 171468525) is trimethyl-[6-[7-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,3-benzoxazol-2-yl]dibenzofuran-3-yl]silane.

What is the SMILES notation for trimethyl-[6-[7-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,3-benzoxazol-2-yl]dibenzofuran-3-yl]silane?

The canonical SMILES for trimethyl-[6-[7-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,3-benzoxazol-2-yl]dibenzofuran-3-yl]silane is CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-c1cccc2nc(-c3cccc4c3oc3cc([Si](C)(C)C)ccc34)oc12.

What is the InChIKey of trimethyl-[6-[7-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,3-benzoxazol-2-yl]dibenzofuran-3-yl]silane?

The InChIKey is QKEDERDZKZSKBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H39NO2Si/c1-24(2)33-21-27(26-13-9-8-10-14-26)22-34(25(3)4)37(33)31-16-12-18-35-39(31)43-40(41-35)32-17-11-15-30-29-20-19-28(44(5,6)7)23-36(29)42-38(30)32/h8-25H,1-7H3.

What are the key properties of trimethyl-[6-[7-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,3-benzoxazol-2-yl]dibenzofuran-3-yl]silane?

trimethyl-[6-[7-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,3-benzoxazol-2-yl]dibenzofuran-3-yl]silane has a molecular weight of 593.84 g/mol, XLogP of 11.52, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for trimethyl-[6-[7-[4-phenyl-2,6-di(propan-2-yl)phenyl]-1,3-benzoxazol-2-yl]dibenzofuran-3-yl]silane is sourced from PubChem (CID 171468525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).