1,3,4,6-tetrakis(chloromethyl)-3a,6a-diphenylimidazo[4,5-d]imidazole-2,5-dione

C20H18Cl4N4O2 — CID 10863871

IUPAC1,3,4,6-tetrakis(chloromethyl)-3a,6a-diphenylimidazo[4,5-d]imidazole-2,5-dione
SMILESO=C1N(CCl)C2(c3ccccc3)N(CCl)C(=O)N(CCl)C2(c2ccccc2)N1CCl
InChIInChI=1S/C20H18Cl4N4O2/c21-11-25-17(29)27(13-23)20(16-9-5-2-6-10-16)19(25,15-7-3-1-4-8-15)26(12-22)18(30)28(20)14-24/h1-10H,11-14H2
InChIKeyLNMAZAOHNCZQFZ-UHFFFAOYSA-N
MW488.20 g/mol
LogP4.95
Rot. Bonds6

About 1,3,4,6-tetrakis(chloromethyl)-3a,6a-diphenylimidazo[4,5-d]imidazole-2,5-dione

1,3,4,6-tetrakis(chloromethyl)-3a,6a-diphenylimidazo[4,5-d]imidazole-2,5-dione (PubChem CID 10863871) has the molecular formula C20H18Cl4N4O2 and a molecular weight of 488.20 g/mol. Its IUPAC name is 1,3,4,6-tetrakis(chloromethyl)-3a,6a-diphenylimidazo[4,5-d]imidazole-2,5-dione.

Molecular Properties

Compound Name1,3,4,6-tetrakis(chloromethyl)-3a,6a-diphenylimidazo[4,5-d]imidazole-2,5-dione
PubChem CID10863871
Molecular FormulaC20H18Cl4N4O2
Molecular Weight488.20 g/mol
Exact Mass486.02
IUPAC Name1,3,4,6-tetrakis(chloromethyl)-3a,6a-diphenylimidazo[4,5-d]imidazole-2,5-dione
SMILESO=C1N(CCl)C2(c3ccccc3)N(CCl)C(=O)N(CCl)C2(c2ccccc2)N1CCl
InChIInChI=1S/C20H18Cl4N4O2/c21-11-25-17(29)27(13-23)20(16-9-5-2-6-10-16)19(25,15-7-3-1-4-8-15)26(12-22)18(30)28(20)14-24/h1-10H,11-14H2
InChIKeyLNMAZAOHNCZQFZ-UHFFFAOYSA-N
XLogP4.95
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.20
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3,4,6-tetrakis(chloromethyl)-3a,6a-diphenylimidazo[4,5-d]imidazole-2,5-dione?
The IUPAC name of 1,3,4,6-tetrakis(chloromethyl)-3a,6a-diphenylimidazo[4,5-d]imidazole-2,5-dione (CID 10863871) is 1,3,4,6-tetrakis(chloromethyl)-3a,6a-diphenylimidazo[4,5-d]imidazole-2,5-dione.
What is the SMILES notation for 1,3,4,6-tetrakis(chloromethyl)-3a,6a-diphenylimidazo[4,5-d]imidazole-2,5-dione?
The canonical SMILES for 1,3,4,6-tetrakis(chloromethyl)-3a,6a-diphenylimidazo[4,5-d]imidazole-2,5-dione is O=C1N(CCl)C2(c3ccccc3)N(CCl)C(=O)N(CCl)C2(c2ccccc2)N1CCl.
What is the InChIKey of 1,3,4,6-tetrakis(chloromethyl)-3a,6a-diphenylimidazo[4,5-d]imidazole-2,5-dione?
The InChIKey is LNMAZAOHNCZQFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl4N4O2/c21-11-25-17(29)27(13-23)20(16-9-5-2-6-10-16)19(25,15-7-3-1-4-8-15)26(12-22)18(30)28(20)14-24/h1-10H,11-14H2.
What are the key properties of 1,3,4,6-tetrakis(chloromethyl)-3a,6a-diphenylimidazo[4,5-d]imidazole-2,5-dione?
1,3,4,6-tetrakis(chloromethyl)-3a,6a-diphenylimidazo[4,5-d]imidazole-2,5-dione has a molecular weight of 488.20 g/mol, XLogP of 4.95, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,4,6-tetrakis(chloromethyl)-3a,6a-diphenylimidazo[4,5-d]imidazole-2,5-dione is sourced from PubChem (CID 10863871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).