12-[(E)-(4,5-dihydro-1H-imidazol-2-ylhydrazinylidene)methyl]-4,11-diphenyl-1,3,6,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,7,9,11-pentaene-5-carbaldehyde;hydrobromide

C25H21BrN8O — CID 127044608

About 12-[(E)-(4,5-dihydro-1H-imidazol-2-ylhydrazinylidene)methyl]-4,11-diphenyl-1,3,6,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,7,9,11-pentaene-5-carbaldehyde;hydrobromide

12-[(E)-(4,5-dihydro-1H-imidazol-2-ylhydrazinylidene)methyl]-4,11-diphenyl-1,3,6,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,7,9,11-pentaene-5-carbaldehyde;hydrobromide (PubChem CID 127044608) has the molecular formula C25H21BrN8O and a molecular weight of 529.40 g/mol. Its IUPAC name is 12-[(E)-(4,5-dihydro-1H-imidazol-2-ylhydrazinylidene)methyl]-4,11-diphenyl-1,3,6,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,7,9,11-pentaene-5-carbaldehyde;hydrobromide.

Molecular Properties

• Compound Name: 12-[(E)-(4,5-dihydro-1H-imidazol-2-ylhydrazinylidene)methyl]-4,11-diphenyl-1,3,6,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,7,9,11-pentaene-5-carbaldehyde;hydrobromide
• PubChem CID: 127044608
• Molecular Formula: C25H21BrN8O
• Molecular Weight: 529.40 g/mol
• Exact Mass: 528.10
• IUPAC Name: 12-[(E)-(4,5-dihydro-1H-imidazol-2-ylhydrazinylidene)methyl]-4,11-diphenyl-1,3,6,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,7,9,11-pentaene-5-carbaldehyde;hydrobromide
• SMILES: Br.O=Cc1c(-c2ccccc2)nc2n1ccc1nc(-c3ccccc3)c(/C=N/NC3=NCCN3)n12
• InChI: InChI=1S/C25H20N8O.BrH/c34-16-20-23(18-9-5-2-6-10-18)30-25-32(20)14-11-21-29-22(17-7-3-1-4-8-17)19(33(21)25)15-28-31-24-26-12-13-27-24;/h1-11,14-16H,12-13H2,(H2,26,27,31);1H/b28-15+
• InChIKey: WRAYOWHFSYILAY-JVIVJJPTSA-N
• XLogP: 3.59
• TPSA: 100.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.40
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 12-[(E)-(4,5-dihydro-1H-imidazol-2-ylhydrazinylidene)methyl]-4,11-diphenyl-1,3,6,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,7,9,11-pentaene-5-carbaldehyde;hydrobromide?

The IUPAC name of 12-[(E)-(4,5-dihydro-1H-imidazol-2-ylhydrazinylidene)methyl]-4,11-diphenyl-1,3,6,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,7,9,11-pentaene-5-carbaldehyde;hydrobromide (CID 127044608) is 12-[(E)-(4,5-dihydro-1H-imidazol-2-ylhydrazinylidene)methyl]-4,11-diphenyl-1,3,6,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,7,9,11-pentaene-5-carbaldehyde;hydrobromide.

What is the SMILES notation for 12-[(E)-(4,5-dihydro-1H-imidazol-2-ylhydrazinylidene)methyl]-4,11-diphenyl-1,3,6,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,7,9,11-pentaene-5-carbaldehyde;hydrobromide?

The canonical SMILES for 12-[(E)-(4,5-dihydro-1H-imidazol-2-ylhydrazinylidene)methyl]-4,11-diphenyl-1,3,6,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,7,9,11-pentaene-5-carbaldehyde;hydrobromide is Br.O=Cc1c(-c2ccccc2)nc2n1ccc1nc(-c3ccccc3)c(/C=N/NC3=NCCN3)n12.

What is the InChIKey of 12-[(E)-(4,5-dihydro-1H-imidazol-2-ylhydrazinylidene)methyl]-4,11-diphenyl-1,3,6,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,7,9,11-pentaene-5-carbaldehyde;hydrobromide?

The InChIKey is WRAYOWHFSYILAY-JVIVJJPTSA-N. The full InChI is InChI=1S/C25H20N8O.BrH/c34-16-20-23(18-9-5-2-6-10-18)30-25-32(20)14-11-21-29-22(17-7-3-1-4-8-17)19(33(21)25)15-28-31-24-26-12-13-27-24;/h1-11,14-16H,12-13H2,(H2,26,27,31);1H/b28-15+;.

What are the key properties of 12-[(E)-(4,5-dihydro-1H-imidazol-2-ylhydrazinylidene)methyl]-4,11-diphenyl-1,3,6,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,7,9,11-pentaene-5-carbaldehyde;hydrobromide?

12-[(E)-(4,5-dihydro-1H-imidazol-2-ylhydrazinylidene)methyl]-4,11-diphenyl-1,3,6,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,7,9,11-pentaene-5-carbaldehyde;hydrobromide has a molecular weight of 529.40 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[(E)-(4,5-dihydro-1H-imidazol-2-ylhydrazinylidene)methyl]-4,11-diphenyl-1,3,6,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,7,9,11-pentaene-5-carbaldehyde;hydrobromide is sourced from PubChem (CID 127044608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).