5-[[3,5-dibromo-2-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione

C29H16Br2N4O8 — CID 126090410

IUPAC5-[[3,5-dibromo-2-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione
SMILESO=C1C(=Cc2cc(Br)cc(Br)c2Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C(=O)N(c2ccccc2)C(=O)N1c1ccccc1
InChIInChI=1S/C29H16Br2N4O8/c30-18-13-17(26(23(31)15-18)43-25-12-11-21(34(39)40)16-24(25)35(41)42)14-22-27(36)32(19-7-3-1-4-8-19)29(38)33(28(22)37)20-9-5-2-6-10-20/h1-16H
InChIKeyWTCGZZBDELRESE-UHFFFAOYSA-N
MW708.28 g/mol
LogP7.40
Rot. Bonds7

About 5-[[3,5-dibromo-2-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione

5-[[3,5-dibromo-2-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione (PubChem CID 126090410) has the molecular formula C29H16Br2N4O8 and a molecular weight of 708.28 g/mol. Its IUPAC name is 5-[[3,5-dibromo-2-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[[3,5-dibromo-2-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione
PubChem CID126090410
Molecular FormulaC29H16Br2N4O8
Molecular Weight708.28 g/mol
Exact Mass705.93
IUPAC Name5-[[3,5-dibromo-2-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione
SMILESO=C1C(=Cc2cc(Br)cc(Br)c2Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C(=O)N(c2ccccc2)C(=O)N1c1ccccc1
InChIInChI=1S/C29H16Br2N4O8/c30-18-13-17(26(23(31)15-18)43-25-12-11-21(34(39)40)16-24(25)35(41)42)14-22-27(36)32(19-7-3-1-4-8-19)29(38)33(28(22)37)20-9-5-2-6-10-20/h1-16H
InChIKeyWTCGZZBDELRESE-UHFFFAOYSA-N
XLogP7.40
TPSA153.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.28
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[3,5-dibromo-2-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[[3,5-dibromo-2-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione (CID 126090410) is 5-[[3,5-dibromo-2-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[[3,5-dibromo-2-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[[3,5-dibromo-2-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione is O=C1C(=Cc2cc(Br)cc(Br)c2Oc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C(=O)N(c2ccccc2)C(=O)N1c1ccccc1.
What is the InChIKey of 5-[[3,5-dibromo-2-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione?
The InChIKey is WTCGZZBDELRESE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H16Br2N4O8/c30-18-13-17(26(23(31)15-18)43-25-12-11-21(34(39)40)16-24(25)35(41)42)14-22-27(36)32(19-7-3-1-4-8-19)29(38)33(28(22)37)20-9-5-2-6-10-20/h1-16H.
What are the key properties of 5-[[3,5-dibromo-2-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione?
5-[[3,5-dibromo-2-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione has a molecular weight of 708.28 g/mol, XLogP of 7.40, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3,5-dibromo-2-(2,4-dinitrophenoxy)phenyl]methylidene]-1,3-diphenyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126090410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).