3,5-dibromobenzaldehyde;2-(3,5-dibromophenyl)-1-phenylbenzimidazole;methane;2-N-phenylbenzene-1,2-diamine

C39H32Br4N4O — CID 158323623

IUPAC3,5-dibromobenzaldehyde;2-(3,5-dibromophenyl)-1-phenylbenzimidazole;methane;2-N-phenylbenzene-1,2-diamine
SMILESBrc1cc(Br)cc(-c2nc3ccccc3n2-c2ccccc2)c1.C.Nc1ccccc1Nc1ccccc1.O=Cc1cc(Br)cc(Br)c1
InChIInChI=1S/C19H12Br2N2.C12H12N2.C7H4Br2O.CH4/c20-14-10-13(11-15(21)12-14)19-22-17-8-4-5-9-18(17)23(19)16-6-2-1-3-7-16;13-11-8-4-5-9-12(11)14-10-6-2-1-3-7-10;8-6-1-5(4-10)2-7(9)3-6;/h1-12H;1-9,14H,13H2;1-4H;1H4
InChIKeyGPDKAICGSHKITJ-UHFFFAOYSA-N
MW892.33 g/mol
LogP12.89
Rot. Bonds5

About 3,5-dibromobenzaldehyde;2-(3,5-dibromophenyl)-1-phenylbenzimidazole;methane;2-N-phenylbenzene-1,2-diamine

3,5-dibromobenzaldehyde;2-(3,5-dibromophenyl)-1-phenylbenzimidazole;methane;2-N-phenylbenzene-1,2-diamine (PubChem CID 158323623) has the molecular formula C39H32Br4N4O and a molecular weight of 892.33 g/mol. Its IUPAC name is 3,5-dibromobenzaldehyde;2-(3,5-dibromophenyl)-1-phenylbenzimidazole;methane;2-N-phenylbenzene-1,2-diamine.

Molecular Properties

Compound Name3,5-dibromobenzaldehyde;2-(3,5-dibromophenyl)-1-phenylbenzimidazole;methane;2-N-phenylbenzene-1,2-diamine
PubChem CID158323623
Molecular FormulaC39H32Br4N4O
Molecular Weight892.33 g/mol
Exact Mass887.93
IUPAC Name3,5-dibromobenzaldehyde;2-(3,5-dibromophenyl)-1-phenylbenzimidazole;methane;2-N-phenylbenzene-1,2-diamine
SMILESBrc1cc(Br)cc(-c2nc3ccccc3n2-c2ccccc2)c1.C.Nc1ccccc1Nc1ccccc1.O=Cc1cc(Br)cc(Br)c1
InChIInChI=1S/C19H12Br2N2.C12H12N2.C7H4Br2O.CH4/c20-14-10-13(11-15(21)12-14)19-22-17-8-4-5-9-18(17)23(19)16-6-2-1-3-7-16;13-11-8-4-5-9-12(11)14-10-6-2-1-3-7-10;8-6-1-5(4-10)2-7(9)3-6;/h1-12H;1-9,14H,13H2;1-4H;1H4
InChIKeyGPDKAICGSHKITJ-UHFFFAOYSA-N
XLogP12.89
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500892.33
LogP ≤ 512.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-dibromobenzaldehyde;2-(3,5-dibromophenyl)-1-phenylbenzimidazole;methane;2-N-phenylbenzene-1,2-diamine?
The IUPAC name of 3,5-dibromobenzaldehyde;2-(3,5-dibromophenyl)-1-phenylbenzimidazole;methane;2-N-phenylbenzene-1,2-diamine (CID 158323623) is 3,5-dibromobenzaldehyde;2-(3,5-dibromophenyl)-1-phenylbenzimidazole;methane;2-N-phenylbenzene-1,2-diamine.
What is the SMILES notation for 3,5-dibromobenzaldehyde;2-(3,5-dibromophenyl)-1-phenylbenzimidazole;methane;2-N-phenylbenzene-1,2-diamine?
The canonical SMILES for 3,5-dibromobenzaldehyde;2-(3,5-dibromophenyl)-1-phenylbenzimidazole;methane;2-N-phenylbenzene-1,2-diamine is Brc1cc(Br)cc(-c2nc3ccccc3n2-c2ccccc2)c1.C.Nc1ccccc1Nc1ccccc1.O=Cc1cc(Br)cc(Br)c1.
What is the InChIKey of 3,5-dibromobenzaldehyde;2-(3,5-dibromophenyl)-1-phenylbenzimidazole;methane;2-N-phenylbenzene-1,2-diamine?
The InChIKey is GPDKAICGSHKITJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12Br2N2.C12H12N2.C7H4Br2O.CH4/c20-14-10-13(11-15(21)12-14)19-22-17-8-4-5-9-18(17)23(19)16-6-2-1-3-7-16;13-11-8-4-5-9-12(11)14-10-6-2-1-3-7-10;8-6-1-5(4-10)2-7(9)3-6;/h1-12H;1-9,14H,13H2;1-4H;1H4.
What are the key properties of 3,5-dibromobenzaldehyde;2-(3,5-dibromophenyl)-1-phenylbenzimidazole;methane;2-N-phenylbenzene-1,2-diamine?
3,5-dibromobenzaldehyde;2-(3,5-dibromophenyl)-1-phenylbenzimidazole;methane;2-N-phenylbenzene-1,2-diamine has a molecular weight of 892.33 g/mol, XLogP of 12.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromobenzaldehyde;2-(3,5-dibromophenyl)-1-phenylbenzimidazole;methane;2-N-phenylbenzene-1,2-diamine is sourced from PubChem (CID 158323623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).