[4-[[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]carbamoyl]phenyl] N-(3-trimethoxysilylpropyl)carbamate

C25H25Cl6N5O6Si — CID 58085395

About [4-[[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]carbamoyl]phenyl] N-(3-trimethoxysilylpropyl)carbamate

[4-[[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]carbamoyl]phenyl] N-(3-trimethoxysilylpropyl)carbamate (PubChem CID 58085395) has the molecular formula C25H25Cl6N5O6Si and a molecular weight of 732.31 g/mol. Its IUPAC name is [4-[[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]carbamoyl]phenyl] N-(3-trimethoxysilylpropyl)carbamate.

Molecular Properties

• Compound Name: [4-[[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]carbamoyl]phenyl] N-(3-trimethoxysilylpropyl)carbamate
• PubChem CID: 58085395
• Molecular Formula: C25H25Cl6N5O6Si
• Molecular Weight: 732.31 g/mol
• Exact Mass: 728.97
• IUPAC Name: [4-[[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]carbamoyl]phenyl] N-(3-trimethoxysilylpropyl)carbamate
• SMILES: CO[Si](CCCNC(=O)Oc1ccc(C(=O)Nc2ccc(-c3nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n3)cc2)cc1)(OC)OC
• InChI: InChI=1S/C25H25Cl6N5O6Si/c1-39-43(40-2,41-3)14-4-13-32-23(38)42-18-11-7-16(8-12-18)20(37)33-17-9-5-15(6-10-17)19-34-21(24(26,27)28)36-22(35-19)25(29,30)31/h5-12H,4,13-14H2,1-3H3,(H,32,38)(H,33,37)
• InChIKey: NBIUOVKXAREMDE-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 133.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.31
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]carbamoyl]phenyl] N-(3-trimethoxysilylpropyl)carbamate?

The IUPAC name of [4-[[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]carbamoyl]phenyl] N-(3-trimethoxysilylpropyl)carbamate (CID 58085395) is [4-[[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]carbamoyl]phenyl] N-(3-trimethoxysilylpropyl)carbamate.

What is the SMILES notation for [4-[[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]carbamoyl]phenyl] N-(3-trimethoxysilylpropyl)carbamate?

The canonical SMILES for [4-[[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]carbamoyl]phenyl] N-(3-trimethoxysilylpropyl)carbamate is CO[Si](CCCNC(=O)Oc1ccc(C(=O)Nc2ccc(-c3nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n3)cc2)cc1)(OC)OC.

What is the InChIKey of [4-[[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]carbamoyl]phenyl] N-(3-trimethoxysilylpropyl)carbamate?

The InChIKey is NBIUOVKXAREMDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl6N5O6Si/c1-39-43(40-2,41-3)14-4-13-32-23(38)42-18-11-7-16(8-12-18)20(37)33-17-9-5-15(6-10-17)19-34-21(24(26,27)28)36-22(35-19)25(29,30)31/h5-12H,4,13-14H2,1-3H3,(H,32,38)(H,33,37).

What are the key properties of [4-[[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]carbamoyl]phenyl] N-(3-trimethoxysilylpropyl)carbamate?

[4-[[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]carbamoyl]phenyl] N-(3-trimethoxysilylpropyl)carbamate has a molecular weight of 732.31 g/mol, XLogP of 6.80, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]carbamoyl]phenyl] N-(3-trimethoxysilylpropyl)carbamate is sourced from PubChem (CID 58085395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).