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

C25H20N8O — CID 127043718

IUPAC12-[(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
SMILESO=Cc1c(-c2ccccc2)nc2n1ccc1nc(-c3ccccc3)c(/C=N/NC3=NCCN3)n12
InChIInChI=1S/C25H20N8O/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)/b28-15+
InChIKeyVYHABLCAISEULS-RWPZCVJISA-N
MW448.49 g/mol
LogP3.01
Rot. Bonds5

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

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 (PubChem CID 127043718) has the molecular formula C25H20N8O and a molecular weight of 448.49 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.

Molecular Properties

Compound Name12-[(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
PubChem CID127043718
Molecular FormulaC25H20N8O
Molecular Weight448.49 g/mol
Exact Mass448.18
IUPAC Name12-[(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
SMILESO=Cc1c(-c2ccccc2)nc2n1ccc1nc(-c3ccccc3)c(/C=N/NC3=NCCN3)n12
InChIInChI=1S/C25H20N8O/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)/b28-15+
InChIKeyVYHABLCAISEULS-RWPZCVJISA-N
XLogP3.01
TPSA100.45 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.49
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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'}

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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?
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 (CID 127043718) 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.
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?
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 is 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?
The InChIKey is VYHABLCAISEULS-RWPZCVJISA-N. The full InChI is InChI=1S/C25H20N8O/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)/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?
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 has a molecular weight of 448.49 g/mol, XLogP of 3.01, 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 is sourced from PubChem (CID 127043718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).