1,3,5-tris(4-isocyanato-3-methylphenyl)-1,3,5-triazinane-2,4,6-trione

C27H18N6O6 — CID 176796513

IUPAC1,3,5-tris(4-isocyanato-3-methylphenyl)-1,3,5-triazinane-2,4,6-trione
SMILESCc1cc(-n2c(=O)n(-c3ccc(N=C=O)c(C)c3)c(=O)n(-c3ccc(N=C=O)c(C)c3)c2=O)ccc1N=C=O
InChIInChI=1S/C27H18N6O6/c1-16-10-19(4-7-22(16)28-13-34)31-25(37)32(20-5-8-23(29-14-35)17(2)11-20)27(39)33(26(31)38)21-6-9-24(30-15-36)18(3)12-21/h4-12H,1-3H3
InChIKeyVHHJKVUGTMYMSD-UHFFFAOYSA-N
MW522.48 g/mol
LogP2.97
Rot. Bonds6

About 1,3,5-tris(4-isocyanato-3-methylphenyl)-1,3,5-triazinane-2,4,6-trione

1,3,5-tris(4-isocyanato-3-methylphenyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 176796513) has the molecular formula C27H18N6O6 and a molecular weight of 522.48 g/mol. Its IUPAC name is 1,3,5-tris(4-isocyanato-3-methylphenyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3,5-tris(4-isocyanato-3-methylphenyl)-1,3,5-triazinane-2,4,6-trione
PubChem CID176796513
Molecular FormulaC27H18N6O6
Molecular Weight522.48 g/mol
Exact Mass522.13
IUPAC Name1,3,5-tris(4-isocyanato-3-methylphenyl)-1,3,5-triazinane-2,4,6-trione
SMILESCc1cc(-n2c(=O)n(-c3ccc(N=C=O)c(C)c3)c(=O)n(-c3ccc(N=C=O)c(C)c3)c2=O)ccc1N=C=O
InChIInChI=1S/C27H18N6O6/c1-16-10-19(4-7-22(16)28-13-34)31-25(37)32(20-5-8-23(29-14-35)17(2)11-20)27(39)33(26(31)38)21-6-9-24(30-15-36)18(3)12-21/h4-12H,1-3H3
InChIKeyVHHJKVUGTMYMSD-UHFFFAOYSA-N
XLogP2.97
TPSA154.29 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.48
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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-tris(4-isocyanato-3-methylphenyl)-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1,3,5-tris(4-isocyanato-3-methylphenyl)-1,3,5-triazinane-2,4,6-trione (CID 176796513) is 1,3,5-tris(4-isocyanato-3-methylphenyl)-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1,3,5-tris(4-isocyanato-3-methylphenyl)-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1,3,5-tris(4-isocyanato-3-methylphenyl)-1,3,5-triazinane-2,4,6-trione is Cc1cc(-n2c(=O)n(-c3ccc(N=C=O)c(C)c3)c(=O)n(-c3ccc(N=C=O)c(C)c3)c2=O)ccc1N=C=O.
What is the InChIKey of 1,3,5-tris(4-isocyanato-3-methylphenyl)-1,3,5-triazinane-2,4,6-trione?
The InChIKey is VHHJKVUGTMYMSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18N6O6/c1-16-10-19(4-7-22(16)28-13-34)31-25(37)32(20-5-8-23(29-14-35)17(2)11-20)27(39)33(26(31)38)21-6-9-24(30-15-36)18(3)12-21/h4-12H,1-3H3.
What are the key properties of 1,3,5-tris(4-isocyanato-3-methylphenyl)-1,3,5-triazinane-2,4,6-trione?
1,3,5-tris(4-isocyanato-3-methylphenyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 522.48 g/mol, XLogP of 2.97, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-tris(4-isocyanato-3-methylphenyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 176796513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).