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

C28H31Cl6N5O6Si — CID 58085394

IUPAC[4-[[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]carbamoyl]phenyl] N-(3-triethoxysilylpropyl)carbamate
SMILESCCO[Si](CCCNC(=O)Oc1ccc(C(=O)Nc2ccc(-c3nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n3)cc2)cc1)(OCC)OCC
InChIInChI=1S/C28H31Cl6N5O6Si/c1-4-42-46(43-5-2,44-6-3)17-7-16-35-26(41)45-21-14-10-19(11-15-21)23(40)36-20-12-8-18(9-13-20)22-37-24(27(29,30)31)39-25(38-22)28(32,33)34/h8-15H,4-7,16-17H2,1-3H3,(H,35,41)(H,36,40)
InChIKeyNMUTWCJNVSSATQ-UHFFFAOYSA-N
MW774.39 g/mol
LogP7.97
Rot. Bonds14

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

[4-[[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]carbamoyl]phenyl] N-(3-triethoxysilylpropyl)carbamate (PubChem CID 58085394) has the molecular formula C28H31Cl6N5O6Si and a molecular weight of 774.39 g/mol. Its IUPAC name is [4-[[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]carbamoyl]phenyl] N-(3-triethoxysilylpropyl)carbamate.

Molecular Properties

Compound Name[4-[[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]carbamoyl]phenyl] N-(3-triethoxysilylpropyl)carbamate
PubChem CID58085394
Molecular FormulaC28H31Cl6N5O6Si
Molecular Weight774.39 g/mol
Exact Mass771.02
IUPAC Name[4-[[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]carbamoyl]phenyl] N-(3-triethoxysilylpropyl)carbamate
SMILESCCO[Si](CCCNC(=O)Oc1ccc(C(=O)Nc2ccc(-c3nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n3)cc2)cc1)(OCC)OCC
InChIInChI=1S/C28H31Cl6N5O6Si/c1-4-42-46(43-5-2,44-6-3)17-7-16-35-26(41)45-21-14-10-19(11-15-21)23(40)36-20-12-8-18(9-13-20)22-37-24(27(29,30)31)39-25(38-22)28(32,33)34/h8-15H,4-7,16-17H2,1-3H3,(H,35,41)(H,36,40)
InChIKeyNMUTWCJNVSSATQ-UHFFFAOYSA-N
XLogP7.97
TPSA133.79 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.39
LogP ≤ 57.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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'}

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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-triethoxysilylpropyl)carbamate?
The IUPAC name of [4-[[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]carbamoyl]phenyl] N-(3-triethoxysilylpropyl)carbamate (CID 58085394) is [4-[[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]carbamoyl]phenyl] N-(3-triethoxysilylpropyl)carbamate.
What is the SMILES notation for [4-[[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]carbamoyl]phenyl] N-(3-triethoxysilylpropyl)carbamate?
The canonical SMILES for [4-[[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]carbamoyl]phenyl] N-(3-triethoxysilylpropyl)carbamate is CCO[Si](CCCNC(=O)Oc1ccc(C(=O)Nc2ccc(-c3nc(C(Cl)(Cl)Cl)nc(C(Cl)(Cl)Cl)n3)cc2)cc1)(OCC)OCC.
What is the InChIKey of [4-[[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]carbamoyl]phenyl] N-(3-triethoxysilylpropyl)carbamate?
The InChIKey is NMUTWCJNVSSATQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31Cl6N5O6Si/c1-4-42-46(43-5-2,44-6-3)17-7-16-35-26(41)45-21-14-10-19(11-15-21)23(40)36-20-12-8-18(9-13-20)22-37-24(27(29,30)31)39-25(38-22)28(32,33)34/h8-15H,4-7,16-17H2,1-3H3,(H,35,41)(H,36,40).
What are the key properties of [4-[[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]carbamoyl]phenyl] N-(3-triethoxysilylpropyl)carbamate?
[4-[[4-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]phenyl]carbamoyl]phenyl] N-(3-triethoxysilylpropyl)carbamate has a molecular weight of 774.39 g/mol, XLogP of 7.97, 14 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-triethoxysilylpropyl)carbamate is sourced from PubChem (CID 58085394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).