4,11-diphenyl-1,3,6,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,7,9,11-pentaene-5,12-dicarbaldehyde

C22H14N4O2 — CID 50878389

IUPAC4,11-diphenyl-1,3,6,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,7,9,11-pentaene-5,12-dicarbaldehyde
SMILESO=Cc1c(-c2ccccc2)nc2n1ccc1nc(-c3ccccc3)c(C=O)n12
InChIInChI=1S/C22H14N4O2/c27-13-17-20(15-7-3-1-4-8-15)24-22-25(17)12-11-19-23-21(18(14-28)26(19)22)16-9-5-2-6-10-16/h1-14H
InChIKeyYEKAYHNXZXXJRY-UHFFFAOYSA-N
MW366.38 g/mol
LogP3.94
Rot. Bonds4

About 4,11-diphenyl-1,3,6,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,7,9,11-pentaene-5,12-dicarbaldehyde

4,11-diphenyl-1,3,6,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,7,9,11-pentaene-5,12-dicarbaldehyde (PubChem CID 50878389) has the molecular formula C22H14N4O2 and a molecular weight of 366.38 g/mol. Its IUPAC name is 4,11-diphenyl-1,3,6,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,7,9,11-pentaene-5,12-dicarbaldehyde.

Molecular Properties

Compound Name4,11-diphenyl-1,3,6,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,7,9,11-pentaene-5,12-dicarbaldehyde
PubChem CID50878389
Molecular FormulaC22H14N4O2
Molecular Weight366.38 g/mol
Exact Mass366.11
IUPAC Name4,11-diphenyl-1,3,6,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,7,9,11-pentaene-5,12-dicarbaldehyde
SMILESO=Cc1c(-c2ccccc2)nc2n1ccc1nc(-c3ccccc3)c(C=O)n12
InChIInChI=1S/C22H14N4O2/c27-13-17-20(15-7-3-1-4-8-15)24-22-25(17)12-11-19-23-21(18(14-28)26(19)22)16-9-5-2-6-10-16/h1-14H
InChIKeyYEKAYHNXZXXJRY-UHFFFAOYSA-N
XLogP3.94
TPSA68.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.38
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4,11-diphenyl-1,3,6,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,7,9,11-pentaene-5,12-dicarbaldehyde with MolForge

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Related Compounds

5-ethyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbaldehyde
CID 9843950
2-(4-Fluorophenyl)imidazo[1,2-a]pyridine-3-carbaldehyde
CID 712408
3-Formyl-2-phenylimidazo(1,2-a)pyridine
CID 820933
5-phenyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbaldehyde
CID 19763341
1-Ethyl-3-[(1-phenacylbenzimidazol-2-yl)methyl]benzimidazol-2-one
CID 23551356
1-Ethyl-2-phenylbenzimidazole-4,7-dione
CID 46933600
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
2-[(E)-(5-formyl-4,11-diphenyl-1,3,6,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,7,9,11-pentaen-12-yl)methylideneamino]guanidine
CID 168283090
2-(2-Benzoyl-1H-benzimidazol-1-yl)-1-phenylethanone
CID 384459
2-(2-acetyl-1H-benzimidazol-1-yl)-1-phenylethanone
CID 384454
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
5-ethyl-3-[[2-methyl-4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2-propylimidazole-4-carbaldehyde
CID 44303248

Frequently Asked Questions

What is the IUPAC name of 4,11-diphenyl-1,3,6,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,7,9,11-pentaene-5,12-dicarbaldehyde?
The IUPAC name of 4,11-diphenyl-1,3,6,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,7,9,11-pentaene-5,12-dicarbaldehyde (CID 50878389) is 4,11-diphenyl-1,3,6,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,7,9,11-pentaene-5,12-dicarbaldehyde.
What is the SMILES notation for 4,11-diphenyl-1,3,6,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,7,9,11-pentaene-5,12-dicarbaldehyde?
The canonical SMILES for 4,11-diphenyl-1,3,6,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,7,9,11-pentaene-5,12-dicarbaldehyde is O=Cc1c(-c2ccccc2)nc2n1ccc1nc(-c3ccccc3)c(C=O)n12.
What is the InChIKey of 4,11-diphenyl-1,3,6,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,7,9,11-pentaene-5,12-dicarbaldehyde?
The InChIKey is YEKAYHNXZXXJRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N4O2/c27-13-17-20(15-7-3-1-4-8-15)24-22-25(17)12-11-19-23-21(18(14-28)26(19)22)16-9-5-2-6-10-16/h1-14H.
What are the key properties of 4,11-diphenyl-1,3,6,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,7,9,11-pentaene-5,12-dicarbaldehyde?
4,11-diphenyl-1,3,6,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,7,9,11-pentaene-5,12-dicarbaldehyde has a molecular weight of 366.38 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,11-diphenyl-1,3,6,10-tetrazatricyclo[7.3.0.02,6]dodeca-2,4,7,9,11-pentaene-5,12-dicarbaldehyde is sourced from PubChem (CID 50878389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).