1,3,5-triethyl-2,4,6-tris(isocyanatomethyl)benzene

C18H21N3O3 — CID 134812046

IUPAC1,3,5-triethyl-2,4,6-tris(isocyanatomethyl)benzene
SMILESCCc1c(CN=C=O)c(CC)c(CN=C=O)c(CC)c1CN=C=O
InChIInChI=1S/C18H21N3O3/c1-4-13-16(7-19-10-22)14(5-2)18(9-21-12-24)15(6-3)17(13)8-20-11-23/h4-9H2,1-3H3
InChIKeyMTMPURUOQALIOM-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.88
Rot. Bonds9

About 1,3,5-triethyl-2,4,6-tris(isocyanatomethyl)benzene

1,3,5-triethyl-2,4,6-tris(isocyanatomethyl)benzene (PubChem CID 134812046) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is 1,3,5-triethyl-2,4,6-tris(isocyanatomethyl)benzene.

Molecular Properties

Compound Name1,3,5-triethyl-2,4,6-tris(isocyanatomethyl)benzene
PubChem CID134812046
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name1,3,5-triethyl-2,4,6-tris(isocyanatomethyl)benzene
SMILESCCc1c(CN=C=O)c(CC)c(CN=C=O)c(CC)c1CN=C=O
InChIInChI=1S/C18H21N3O3/c1-4-13-16(7-19-10-22)14(5-2)18(9-21-12-24)15(6-3)17(13)8-20-11-23/h4-9H2,1-3H3
InChIKeyMTMPURUOQALIOM-UHFFFAOYSA-N
XLogP2.88
TPSA88.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3,5-triethyl-2,4,6-tris(isocyanatomethyl)benzene?
The IUPAC name of 1,3,5-triethyl-2,4,6-tris(isocyanatomethyl)benzene (CID 134812046) is 1,3,5-triethyl-2,4,6-tris(isocyanatomethyl)benzene.
What is the SMILES notation for 1,3,5-triethyl-2,4,6-tris(isocyanatomethyl)benzene?
The canonical SMILES for 1,3,5-triethyl-2,4,6-tris(isocyanatomethyl)benzene is CCc1c(CN=C=O)c(CC)c(CN=C=O)c(CC)c1CN=C=O.
What is the InChIKey of 1,3,5-triethyl-2,4,6-tris(isocyanatomethyl)benzene?
The InChIKey is MTMPURUOQALIOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-4-13-16(7-19-10-22)14(5-2)18(9-21-12-24)15(6-3)17(13)8-20-11-23/h4-9H2,1-3H3.
What are the key properties of 1,3,5-triethyl-2,4,6-tris(isocyanatomethyl)benzene?
1,3,5-triethyl-2,4,6-tris(isocyanatomethyl)benzene has a molecular weight of 327.38 g/mol, XLogP of 2.88, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-triethyl-2,4,6-tris(isocyanatomethyl)benzene is sourced from PubChem (CID 134812046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).