1,3,5-tris[(4-isocyanatophenyl)methyl]-1,3,5-triazinane-2,4,6-trione

C27H18N6O6 — CID 102249764

IUPAC1,3,5-tris[(4-isocyanatophenyl)methyl]-1,3,5-triazinane-2,4,6-trione
SMILESO=C=Nc1ccc(Cn2c(=O)n(Cc3ccc(N=C=O)cc3)c(=O)n(Cc3ccc(N=C=O)cc3)c2=O)cc1
InChIInChI=1S/C27H18N6O6/c34-16-28-22-7-1-19(2-8-22)13-31-25(37)32(14-20-3-9-23(10-4-20)29-17-35)27(39)33(26(31)38)15-21-5-11-24(12-6-21)30-18-36/h1-12H,13-15H2
InChIKeyJEYWTNPAGBDYFG-UHFFFAOYSA-N
MW522.48 g/mol
LogP2.22
Rot. Bonds9

About 1,3,5-tris[(4-isocyanatophenyl)methyl]-1,3,5-triazinane-2,4,6-trione

1,3,5-tris[(4-isocyanatophenyl)methyl]-1,3,5-triazinane-2,4,6-trione (PubChem CID 102249764) has the molecular formula C27H18N6O6 and a molecular weight of 522.48 g/mol. Its IUPAC name is 1,3,5-tris[(4-isocyanatophenyl)methyl]-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3,5-tris[(4-isocyanatophenyl)methyl]-1,3,5-triazinane-2,4,6-trione
PubChem CID102249764
Molecular FormulaC27H18N6O6
Molecular Weight522.48 g/mol
Exact Mass522.13
IUPAC Name1,3,5-tris[(4-isocyanatophenyl)methyl]-1,3,5-triazinane-2,4,6-trione
SMILESO=C=Nc1ccc(Cn2c(=O)n(Cc3ccc(N=C=O)cc3)c(=O)n(Cc3ccc(N=C=O)cc3)c2=O)cc1
InChIInChI=1S/C27H18N6O6/c34-16-28-22-7-1-19(2-8-22)13-31-25(37)32(14-20-3-9-23(10-4-20)29-17-35)27(39)33(26(31)38)15-21-5-11-24(12-6-21)30-18-36/h1-12H,13-15H2
InChIKeyJEYWTNPAGBDYFG-UHFFFAOYSA-N
XLogP2.22
TPSA154.29 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.48
LogP ≤ 52.22
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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Related Compounds

1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene;prop-2-enamide
CID 174974366
1-isocyanato-4-(2-methoxyethyl)benzene
CID 119083053
1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene;1-isocyanato-4-[2-(4-isocyanatophenyl)propan-2-yl]benzene
CID 19004851
O-[4-[(4-isocyanatophenyl)methyl]phenyl]hydroxylamine
CID 89253250
(4-isocyanatophenyl)methyl-trimethoxysilane
CID 19019615
1-isocyanato-4-octadecylbenzene
CID 89155729
1-[[3-[[3,5-bis[[3-(isocyanatomethyl)phenyl]methyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl]phenyl]methyl]-3,5-bis[[3-(isocyanatomethyl)phenyl]methyl]-1,3,5-triazinane-2,4,6-trione
CID 163909782
1-[(4-isocyanatophenyl)methylsulfonyl]piperidine
CID 135223101
1,2-diisocyanatobenzene;1,4-diisocyanatobenzene
CID 160659088
4-isocyanato-N-(4-isocyanatophenyl)aniline
CID 15607500
1-isocyanato-4-(10,10,10-trifluorodecyl)benzene
CID 150888891
1-isocyanato-4-(1-isocyanatoethyl)benzene
CID 22025760

Frequently Asked Questions

What is the IUPAC name of 1,3,5-tris[(4-isocyanatophenyl)methyl]-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1,3,5-tris[(4-isocyanatophenyl)methyl]-1,3,5-triazinane-2,4,6-trione (CID 102249764) is 1,3,5-tris[(4-isocyanatophenyl)methyl]-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1,3,5-tris[(4-isocyanatophenyl)methyl]-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1,3,5-tris[(4-isocyanatophenyl)methyl]-1,3,5-triazinane-2,4,6-trione is O=C=Nc1ccc(Cn2c(=O)n(Cc3ccc(N=C=O)cc3)c(=O)n(Cc3ccc(N=C=O)cc3)c2=O)cc1.
What is the InChIKey of 1,3,5-tris[(4-isocyanatophenyl)methyl]-1,3,5-triazinane-2,4,6-trione?
The InChIKey is JEYWTNPAGBDYFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18N6O6/c34-16-28-22-7-1-19(2-8-22)13-31-25(37)32(14-20-3-9-23(10-4-20)29-17-35)27(39)33(26(31)38)15-21-5-11-24(12-6-21)30-18-36/h1-12H,13-15H2.
What are the key properties of 1,3,5-tris[(4-isocyanatophenyl)methyl]-1,3,5-triazinane-2,4,6-trione?
1,3,5-tris[(4-isocyanatophenyl)methyl]-1,3,5-triazinane-2,4,6-trione has a molecular weight of 522.48 g/mol, XLogP of 2.22, 9 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-isocyanatophenyl)methyl]-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 102249764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).