carbonyl dichloride;1-isocyanato-2-methyl-4-nitrobenzene;2-methyl-4-nitroaniline;1,3,5-tris(4-amino-2-methylphenyl)-1,3,5-triazinane-2,4,6-trione;1,3,5-tris(2-methyl-4-nitrophenyl)-1,3,5-triazinane-2,4,6-trione

C64H56Cl2N16O18 — CID 159952812

About carbonyl dichloride;1-isocyanato-2-methyl-4-nitrobenzene;2-methyl-4-nitroaniline;1,3,5-tris(4-amino-2-methylphenyl)-1,3,5-triazinane-2,4,6-trione;1,3,5-tris(2-methyl-4-nitrophenyl)-1,3,5-triazinane-2,4,6-trione

carbonyl dichloride;1-isocyanato-2-methyl-4-nitrobenzene;2-methyl-4-nitroaniline;1,3,5-tris(4-amino-2-methylphenyl)-1,3,5-triazinane-2,4,6-trione;1,3,5-tris(2-methyl-4-nitrophenyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 159952812) has the molecular formula C64H56Cl2N16O18 and a molecular weight of 1408.15 g/mol. Its IUPAC name is carbonyl dichloride;1-isocyanato-2-methyl-4-nitrobenzene;2-methyl-4-nitroaniline;1,3,5-tris(4-amino-2-methylphenyl)-1,3,5-triazinane-2,4,6-trione;1,3,5-tris(2-methyl-4-nitrophenyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

• Compound Name: carbonyl dichloride;1-isocyanato-2-methyl-4-nitrobenzene;2-methyl-4-nitroaniline;1,3,5-tris(4-amino-2-methylphenyl)-1,3,5-triazinane-2,4,6-trione;1,3,5-tris(2-methyl-4-nitrophenyl)-1,3,5-triazinane-2,4,6-trione
• PubChem CID: 159952812
• Molecular Formula: C64H56Cl2N16O18
• Molecular Weight: 1408.15 g/mol
• Exact Mass: 1406.33
• IUPAC Name: carbonyl dichloride;1-isocyanato-2-methyl-4-nitrobenzene;2-methyl-4-nitroaniline;1,3,5-tris(4-amino-2-methylphenyl)-1,3,5-triazinane-2,4,6-trione;1,3,5-tris(2-methyl-4-nitrophenyl)-1,3,5-triazinane-2,4,6-trione
• SMILES: Cc1cc(N)ccc1-n1c(=O)n(-c2ccc(N)cc2C)c(=O)n(-c2ccc(N)cc2C)c1=O.Cc1cc([N+](=O)[O-])ccc1-n1c(=O)n(-c2ccc([N+](=O)[O-])cc2C)c(=O)n(-c2ccc([N+](=O)[O-])cc2C)c1=O.Cc1cc([N+](=O)[O-])ccc1N.Cc1cc([N+](=O)[O-])ccc1N=C=O.O=C(Cl)Cl
• InChI: InChI=1S/C24H18N6O9.C24H24N6O3.C8H6N2O3.C7H8N2O2.CCl2O/c1-13-10-16(28(34)35)4-7-19(13)25-22(31)26(20-8-5-17(29(36)37)11-14(20)2)24(33)27(23(25)32)21-9-6-18(30(38)39)12-15(21)3;1-13-10-16(25)4-7-19(13)28-22(31)29(20-8-5-17(26)11-14(20)2)24(33)30(23(28)32)21-9-6-18(27)12-15(21)3;1-6-4-7(10(12)13)2-3-8(6)9-5-11;1-5-4-6(9(10)11)2-3-7(5)8;2-1(3)4/h4-12H,1-3H3;4-12H,25-27H2,1-3H3;2-4H,1H3;2-4H,8H2,1H3
• InChIKey: OCIFNYAMJIUQRG-UHFFFAOYSA-N
• XLogP: 9.54
• TPSA: 498.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 29
• Rotatable Bonds: 12
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1408.15
LogP ≤ 5	9.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of carbonyl dichloride;1-isocyanato-2-methyl-4-nitrobenzene;2-methyl-4-nitroaniline;1,3,5-tris(4-amino-2-methylphenyl)-1,3,5-triazinane-2,4,6-trione;1,3,5-tris(2-methyl-4-nitrophenyl)-1,3,5-triazinane-2,4,6-trione?

The IUPAC name of carbonyl dichloride;1-isocyanato-2-methyl-4-nitrobenzene;2-methyl-4-nitroaniline;1,3,5-tris(4-amino-2-methylphenyl)-1,3,5-triazinane-2,4,6-trione;1,3,5-tris(2-methyl-4-nitrophenyl)-1,3,5-triazinane-2,4,6-trione (CID 159952812) is carbonyl dichloride;1-isocyanato-2-methyl-4-nitrobenzene;2-methyl-4-nitroaniline;1,3,5-tris(4-amino-2-methylphenyl)-1,3,5-triazinane-2,4,6-trione;1,3,5-tris(2-methyl-4-nitrophenyl)-1,3,5-triazinane-2,4,6-trione.

What is the SMILES notation for carbonyl dichloride;1-isocyanato-2-methyl-4-nitrobenzene;2-methyl-4-nitroaniline;1,3,5-tris(4-amino-2-methylphenyl)-1,3,5-triazinane-2,4,6-trione;1,3,5-tris(2-methyl-4-nitrophenyl)-1,3,5-triazinane-2,4,6-trione?

The canonical SMILES for carbonyl dichloride;1-isocyanato-2-methyl-4-nitrobenzene;2-methyl-4-nitroaniline;1,3,5-tris(4-amino-2-methylphenyl)-1,3,5-triazinane-2,4,6-trione;1,3,5-tris(2-methyl-4-nitrophenyl)-1,3,5-triazinane-2,4,6-trione is Cc1cc(N)ccc1-n1c(=O)n(-c2ccc(N)cc2C)c(=O)n(-c2ccc(N)cc2C)c1=O.Cc1cc([N+](=O)[O-])ccc1-n1c(=O)n(-c2ccc([N+](=O)[O-])cc2C)c(=O)n(-c2ccc([N+](=O)[O-])cc2C)c1=O.Cc1cc([N+](=O)[O-])ccc1N.Cc1cc([N+](=O)[O-])ccc1N=C=O.O=C(Cl)Cl.

What is the InChIKey of carbonyl dichloride;1-isocyanato-2-methyl-4-nitrobenzene;2-methyl-4-nitroaniline;1,3,5-tris(4-amino-2-methylphenyl)-1,3,5-triazinane-2,4,6-trione;1,3,5-tris(2-methyl-4-nitrophenyl)-1,3,5-triazinane-2,4,6-trione?

The InChIKey is OCIFNYAMJIUQRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N6O9.C24H24N6O3.C8H6N2O3.C7H8N2O2.CCl2O/c1-13-10-16(28(34)35)4-7-19(13)25-22(31)26(20-8-5-17(29(36)37)11-14(20)2)24(33)27(23(25)32)21-9-6-18(30(38)39)12-15(21)3;1-13-10-16(25)4-7-19(13)28-22(31)29(20-8-5-17(26)11-14(20)2)24(33)30(23(28)32)21-9-6-18(27)12-15(21)3;1-6-4-7(10(12)13)2-3-8(6)9-5-11;1-5-4-6(9(10)11)2-3-7(5)8;2-1(3)4/h4-12H,1-3H3;4-12H,25-27H2,1-3H3;2-4H,1H3;2-4H,8H2,1H3;.

What are the key properties of carbonyl dichloride;1-isocyanato-2-methyl-4-nitrobenzene;2-methyl-4-nitroaniline;1,3,5-tris(4-amino-2-methylphenyl)-1,3,5-triazinane-2,4,6-trione;1,3,5-tris(2-methyl-4-nitrophenyl)-1,3,5-triazinane-2,4,6-trione?

carbonyl dichloride;1-isocyanato-2-methyl-4-nitrobenzene;2-methyl-4-nitroaniline;1,3,5-tris(4-amino-2-methylphenyl)-1,3,5-triazinane-2,4,6-trione;1,3,5-tris(2-methyl-4-nitrophenyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 1408.15 g/mol, XLogP of 9.54, 12 rotatable bonds, 4 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for carbonyl dichloride;1-isocyanato-2-methyl-4-nitrobenzene;2-methyl-4-nitroaniline;1,3,5-tris(4-amino-2-methylphenyl)-1,3,5-triazinane-2,4,6-trione;1,3,5-tris(2-methyl-4-nitrophenyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 159952812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).