[3-[3-(3-cyanato-2-methylphenyl)-5-(3-isocyanato-2-methylphenyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-methylphenyl] cyanate

C27H18N6O6 — CID 134573877

IUPAC[3-[3-(3-cyanato-2-methylphenyl)-5-(3-isocyanato-2-methylphenyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-methylphenyl] cyanate
SMILESCc1c(N=C=O)cccc1-n1c(=O)n(-c2cccc(OC#N)c2C)c(=O)n(-c2cccc(OC#N)c2C)c1=O
InChIInChI=1S/C27H18N6O6/c1-16-19(30-15-34)7-4-8-20(16)31-25(35)32(21-9-5-11-23(17(21)2)38-13-28)27(37)33(26(31)36)22-10-6-12-24(18(22)3)39-14-29/h4-12H,1-3H3
InChIKeyLNORDQOUVZHKLZ-UHFFFAOYSA-N
MW522.48 g/mol
LogP2.75
Rot. Bonds6

About [3-[3-(3-cyanato-2-methylphenyl)-5-(3-isocyanato-2-methylphenyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-methylphenyl] cyanate

[3-[3-(3-cyanato-2-methylphenyl)-5-(3-isocyanato-2-methylphenyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-methylphenyl] cyanate (PubChem CID 134573877) has the molecular formula C27H18N6O6 and a molecular weight of 522.48 g/mol. Its IUPAC name is [3-[3-(3-cyanato-2-methylphenyl)-5-(3-isocyanato-2-methylphenyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-methylphenyl] cyanate.

Molecular Properties

Compound Name[3-[3-(3-cyanato-2-methylphenyl)-5-(3-isocyanato-2-methylphenyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-methylphenyl] cyanate
PubChem CID134573877
Molecular FormulaC27H18N6O6
Molecular Weight522.48 g/mol
Exact Mass522.13
IUPAC Name[3-[3-(3-cyanato-2-methylphenyl)-5-(3-isocyanato-2-methylphenyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-methylphenyl] cyanate
SMILESCc1c(N=C=O)cccc1-n1c(=O)n(-c2cccc(OC#N)c2C)c(=O)n(-c2cccc(OC#N)c2C)c1=O
InChIInChI=1S/C27H18N6O6/c1-16-19(30-15-34)7-4-8-20(16)31-25(35)32(21-9-5-11-23(17(21)2)38-13-28)27(37)33(26(31)36)22-10-6-12-24(18(22)3)39-14-29/h4-12H,1-3H3
InChIKeyLNORDQOUVZHKLZ-UHFFFAOYSA-N
XLogP2.75
TPSA161.47 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.48
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [3-[3-(3-cyanato-2-methylphenyl)-5-(3-isocyanato-2-methylphenyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-methylphenyl] cyanate with MolForge

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Related Compounds

(6-isocyanato-1,5-dimethylnaphthalen-2-yl) cyanate
CID 121356792
(3,5-diisocyanato-2-methylphenyl) cyanate
CID 22157796
[5-[1-(3-cyanato-5-isocyanato-4-methylphenyl)-3-(3,5-diisocyanato-4-methylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]-3-isocyanato-2-methylphenyl] cyanate
CID 123449934
(3-isocyanato-2-methylphenyl) 2-methylprop-2-enoate
CID 15109973
1-[3-[3,5-bis(3-isocyanato-4-methylphenyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-4-methylphenyl]-3,5-bis(3-isocyanato-4-methylphenyl)-1,3,5-triazinane-2,4,6-trione
CID 23555825
1-isocyanato-2-(2-isocyanatophenoxy)benzene;isocyanic acid
CID 175007682
2-iodo-1-isocyanato-3-methoxybenzene
CID 91870840
2-chloro-1-isocyanato-3-methoxybenzene
CID 21184848
(2,5-diisocyanato-3,6-dimethylphenyl) cyanate
CID 118067980
(4-cyanato-2,3-diisocyanato-5,6-dimethylphenyl) cyanate
CID 118068005
7-isocyanato-3-methyl-1,2-benzoxazole
CID 83914679
2-bromo-1,3-diisocyanatobenzene;ethane
CID 159499230

Frequently Asked Questions

What is the IUPAC name of [3-[3-(3-cyanato-2-methylphenyl)-5-(3-isocyanato-2-methylphenyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-methylphenyl] cyanate?
The IUPAC name of [3-[3-(3-cyanato-2-methylphenyl)-5-(3-isocyanato-2-methylphenyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-methylphenyl] cyanate (CID 134573877) is [3-[3-(3-cyanato-2-methylphenyl)-5-(3-isocyanato-2-methylphenyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-methylphenyl] cyanate.
What is the SMILES notation for [3-[3-(3-cyanato-2-methylphenyl)-5-(3-isocyanato-2-methylphenyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-methylphenyl] cyanate?
The canonical SMILES for [3-[3-(3-cyanato-2-methylphenyl)-5-(3-isocyanato-2-methylphenyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-methylphenyl] cyanate is Cc1c(N=C=O)cccc1-n1c(=O)n(-c2cccc(OC#N)c2C)c(=O)n(-c2cccc(OC#N)c2C)c1=O.
What is the InChIKey of [3-[3-(3-cyanato-2-methylphenyl)-5-(3-isocyanato-2-methylphenyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-methylphenyl] cyanate?
The InChIKey is LNORDQOUVZHKLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18N6O6/c1-16-19(30-15-34)7-4-8-20(16)31-25(35)32(21-9-5-11-23(17(21)2)38-13-28)27(37)33(26(31)36)22-10-6-12-24(18(22)3)39-14-29/h4-12H,1-3H3.
What are the key properties of [3-[3-(3-cyanato-2-methylphenyl)-5-(3-isocyanato-2-methylphenyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-methylphenyl] cyanate?
[3-[3-(3-cyanato-2-methylphenyl)-5-(3-isocyanato-2-methylphenyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-methylphenyl] cyanate has a molecular weight of 522.48 g/mol, XLogP of 2.75, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(3-cyanato-2-methylphenyl)-5-(3-isocyanato-2-methylphenyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-methylphenyl] cyanate is sourced from PubChem (CID 134573877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).