5,13-diphenyl-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9,13-pentaene-7,11-dione

C21H13N5O2 — CID 135869738

IUPAC5,13-diphenyl-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9,13-pentaene-7,11-dione
SMILESO=c1[nH]c(-c2ccccc2)nc2nc3nc(-c4ccccc4)[nH]c(=O)c3cc12
InChIInChI=1S/C21H13N5O2/c27-20-14-11-15-19(23-17(26-21(15)28)13-9-5-2-6-10-13)24-18(14)22-16(25-20)12-7-3-1-4-8-12/h1-11H,(H2,22,23,24,25,26,27,28)
InChIKeyMODUNDUZUCZUJG-UHFFFAOYSA-N
MW367.37 g/mol
LogP2.89
Rot. Bonds2

About 5,13-diphenyl-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9,13-pentaene-7,11-dione

5,13-diphenyl-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9,13-pentaene-7,11-dione (PubChem CID 135869738) has the molecular formula C21H13N5O2 and a molecular weight of 367.37 g/mol. Its IUPAC name is 5,13-diphenyl-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9,13-pentaene-7,11-dione.

Molecular Properties

Compound Name5,13-diphenyl-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9,13-pentaene-7,11-dione
PubChem CID135869738
Molecular FormulaC21H13N5O2
Molecular Weight367.37 g/mol
Exact Mass367.11
IUPAC Name5,13-diphenyl-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9,13-pentaene-7,11-dione
SMILESO=c1[nH]c(-c2ccccc2)nc2nc3nc(-c4ccccc4)[nH]c(=O)c3cc12
InChIInChI=1S/C21H13N5O2/c27-20-14-11-15-19(23-17(26-21(15)28)13-9-5-2-6-10-13)24-18(14)22-16(25-20)12-7-3-1-4-8-12/h1-11H,(H2,22,23,24,25,26,27,28)
InChIKeyMODUNDUZUCZUJG-UHFFFAOYSA-N
XLogP2.89
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.37
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-phenyl-3H-pyrimido[4,5-b]quinolin-4-one
CID 135603555
6,7-dihydroxy-2-phenyl-3H-quinazolin-4-one
CID 137014833
6-fluoro-2-phenyl-3H-quinazolin-4-one
CID 135741351
2-phenyl-1,7-dihydropurin-6-one
CID 135531822
2-phenyl-6-propan-2-yl-3H-quinazolin-4-one
CID 176911970
6-phenoxy-2-phenyl-3H-quinazolin-4-one
CID 166196696
6-acetyl-2-phenyl-3H-quinazolin-4-one
CID 137082893
1-methyl-6-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 135455617
2,5-diphenyl-6H-triazolo[4,5-d]pyrimidin-7-one
CID 137189873
2-(4-bromophenyl)-3H-quinazolin-4-one
CID 135421564
2-(4-fluorophenyl)-6-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 53268728
7-chloro-2-phenyl-3H-benzo[g]pteridin-4-one
CID 135822658

Frequently Asked Questions

What is the IUPAC name of 5,13-diphenyl-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9,13-pentaene-7,11-dione?
The IUPAC name of 5,13-diphenyl-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9,13-pentaene-7,11-dione (CID 135869738) is 5,13-diphenyl-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9,13-pentaene-7,11-dione.
What is the SMILES notation for 5,13-diphenyl-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9,13-pentaene-7,11-dione?
The canonical SMILES for 5,13-diphenyl-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9,13-pentaene-7,11-dione is O=c1[nH]c(-c2ccccc2)nc2nc3nc(-c4ccccc4)[nH]c(=O)c3cc12.
What is the InChIKey of 5,13-diphenyl-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9,13-pentaene-7,11-dione?
The InChIKey is MODUNDUZUCZUJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13N5O2/c27-20-14-11-15-19(23-17(26-21(15)28)13-9-5-2-6-10-13)24-18(14)22-16(25-20)12-7-3-1-4-8-12/h1-11H,(H2,22,23,24,25,26,27,28).
What are the key properties of 5,13-diphenyl-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9,13-pentaene-7,11-dione?
5,13-diphenyl-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9,13-pentaene-7,11-dione has a molecular weight of 367.37 g/mol, XLogP of 2.89, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,13-diphenyl-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9,13-pentaene-7,11-dione is sourced from PubChem (CID 135869738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).