1-tert-butyl-2,2,2-trichloro-3-[2,6-di(propan-2-yl)phenyl]-4-phenyl-3-aza-1-azonia-2-silanuidacyclobut-4-ene

C23H31Cl3N2Si — CID 139111488

About 1-tert-butyl-2,2,2-trichloro-3-[2,6-di(propan-2-yl)phenyl]-4-phenyl-3-aza-1-azonia-2-silanuidacyclobut-4-ene

1-tert-butyl-2,2,2-trichloro-3-[2,6-di(propan-2-yl)phenyl]-4-phenyl-3-aza-1-azonia-2-silanuidacyclobut-4-ene (PubChem CID 139111488) has the molecular formula C23H31Cl3N2Si and a molecular weight of 469.96 g/mol. Its IUPAC name is 1-tert-butyl-2,2,2-trichloro-3-[2,6-di(propan-2-yl)phenyl]-4-phenyl-3-aza-1-azonia-2-silanuidacyclobut-4-ene.

Molecular Properties

• Compound Name: 1-tert-butyl-2,2,2-trichloro-3-[2,6-di(propan-2-yl)phenyl]-4-phenyl-3-aza-1-azonia-2-silanuidacyclobut-4-ene
• PubChem CID: 139111488
• Molecular Formula: C23H31Cl3N2Si
• Molecular Weight: 469.96 g/mol
• Exact Mass: 468.13
• IUPAC Name: 1-tert-butyl-2,2,2-trichloro-3-[2,6-di(propan-2-yl)phenyl]-4-phenyl-3-aza-1-azonia-2-silanuidacyclobut-4-ene
• SMILES: CC(C)c1cccc(C(C)C)c1N1C(c2ccccc2)=[N+](C(C)(C)C)[Si-]1(Cl)(Cl)Cl
• InChI: InChI=1S/C23H31Cl3N2Si/c1-16(2)19-14-11-15-20(17(3)4)21(19)27-22(18-12-9-8-10-13-18)28(23(5,6)7)29(27,24,25)26/h8-17H,1-7H3
• InChIKey: XSZHRUIVBCMVGG-UHFFFAOYSA-N
• XLogP: 7.61
• TPSA: 6.25 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.96
LogP ≤ 5	7.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2,2,2-trichloro-3-[2,6-di(propan-2-yl)phenyl]-4-phenyl-3-aza-1-azonia-2-silanuidacyclobut-4-ene?

The IUPAC name of 1-tert-butyl-2,2,2-trichloro-3-[2,6-di(propan-2-yl)phenyl]-4-phenyl-3-aza-1-azonia-2-silanuidacyclobut-4-ene (CID 139111488) is 1-tert-butyl-2,2,2-trichloro-3-[2,6-di(propan-2-yl)phenyl]-4-phenyl-3-aza-1-azonia-2-silanuidacyclobut-4-ene.

What is the SMILES notation for 1-tert-butyl-2,2,2-trichloro-3-[2,6-di(propan-2-yl)phenyl]-4-phenyl-3-aza-1-azonia-2-silanuidacyclobut-4-ene?

The canonical SMILES for 1-tert-butyl-2,2,2-trichloro-3-[2,6-di(propan-2-yl)phenyl]-4-phenyl-3-aza-1-azonia-2-silanuidacyclobut-4-ene is CC(C)c1cccc(C(C)C)c1N1C(c2ccccc2)=[N+](C(C)(C)C)[Si-]1(Cl)(Cl)Cl.

What is the InChIKey of 1-tert-butyl-2,2,2-trichloro-3-[2,6-di(propan-2-yl)phenyl]-4-phenyl-3-aza-1-azonia-2-silanuidacyclobut-4-ene?

The InChIKey is XSZHRUIVBCMVGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31Cl3N2Si/c1-16(2)19-14-11-15-20(17(3)4)21(19)27-22(18-12-9-8-10-13-18)28(23(5,6)7)29(27,24,25)26/h8-17H,1-7H3.

What are the key properties of 1-tert-butyl-2,2,2-trichloro-3-[2,6-di(propan-2-yl)phenyl]-4-phenyl-3-aza-1-azonia-2-silanuidacyclobut-4-ene?

1-tert-butyl-2,2,2-trichloro-3-[2,6-di(propan-2-yl)phenyl]-4-phenyl-3-aza-1-azonia-2-silanuidacyclobut-4-ene has a molecular weight of 469.96 g/mol, XLogP of 7.61, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-2,2,2-trichloro-3-[2,6-di(propan-2-yl)phenyl]-4-phenyl-3-aza-1-azonia-2-silanuidacyclobut-4-ene is sourced from PubChem (CID 139111488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).