4,6-dimethyl-12,14-diphenyl-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),2,8-triene-5,7,11,13-tetrone

C23H17N5O4 — CID 14042826

IUPAC4,6-dimethyl-12,14-diphenyl-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),2,8-triene-5,7,11,13-tetrone
SMILESCn1c(=O)c2cc3c(=O)n(-c4ccccc4)c(=O)n(-c4ccccc4)c3nc2n(C)c1=O
InChIInChI=1S/C23H17N5O4/c1-25-18-16(20(29)26(2)22(25)31)13-17-19(24-18)27(14-9-5-3-6-10-14)23(32)28(21(17)30)15-11-7-4-8-12-15/h3-13H,1-2H3
InChIKeyQXTYBNWLDUMFDN-UHFFFAOYSA-N
MW427.42 g/mol
LogP1.09
Rot. Bonds2

About 4,6-dimethyl-12,14-diphenyl-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),2,8-triene-5,7,11,13-tetrone

4,6-dimethyl-12,14-diphenyl-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),2,8-triene-5,7,11,13-tetrone (PubChem CID 14042826) has the molecular formula C23H17N5O4 and a molecular weight of 427.42 g/mol. Its IUPAC name is 4,6-dimethyl-12,14-diphenyl-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),2,8-triene-5,7,11,13-tetrone.

Molecular Properties

Compound Name4,6-dimethyl-12,14-diphenyl-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),2,8-triene-5,7,11,13-tetrone
PubChem CID14042826
Molecular FormulaC23H17N5O4
Molecular Weight427.42 g/mol
Exact Mass427.13
IUPAC Name4,6-dimethyl-12,14-diphenyl-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),2,8-triene-5,7,11,13-tetrone
SMILESCn1c(=O)c2cc3c(=O)n(-c4ccccc4)c(=O)n(-c4ccccc4)c3nc2n(C)c1=O
InChIInChI=1S/C23H17N5O4/c1-25-18-16(20(29)26(2)22(25)31)13-17-19(24-18)27(14-9-5-3-6-10-14)23(32)28(21(17)30)15-11-7-4-8-12-15/h3-13H,1-2H3
InChIKeyQXTYBNWLDUMFDN-UHFFFAOYSA-N
XLogP1.09
TPSA100.89 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.42
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4,6-dimethyl-12,14-diphenyl-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),2,8-triene-5,7,11,13-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-12,14-diphenyl-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),2,8-triene-5,7,11,13-tetrone?
The IUPAC name of 4,6-dimethyl-12,14-diphenyl-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),2,8-triene-5,7,11,13-tetrone (CID 14042826) is 4,6-dimethyl-12,14-diphenyl-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),2,8-triene-5,7,11,13-tetrone.
What is the SMILES notation for 4,6-dimethyl-12,14-diphenyl-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),2,8-triene-5,7,11,13-tetrone?
The canonical SMILES for 4,6-dimethyl-12,14-diphenyl-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),2,8-triene-5,7,11,13-tetrone is Cn1c(=O)c2cc3c(=O)n(-c4ccccc4)c(=O)n(-c4ccccc4)c3nc2n(C)c1=O.
What is the InChIKey of 4,6-dimethyl-12,14-diphenyl-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),2,8-triene-5,7,11,13-tetrone?
The InChIKey is QXTYBNWLDUMFDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N5O4/c1-25-18-16(20(29)26(2)22(25)31)13-17-19(24-18)27(14-9-5-3-6-10-14)23(32)28(21(17)30)15-11-7-4-8-12-15/h3-13H,1-2H3.
What are the key properties of 4,6-dimethyl-12,14-diphenyl-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),2,8-triene-5,7,11,13-tetrone?
4,6-dimethyl-12,14-diphenyl-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),2,8-triene-5,7,11,13-tetrone has a molecular weight of 427.42 g/mol, XLogP of 1.09, 2 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-12,14-diphenyl-2,4,6,12,14-pentazatricyclo[8.4.0.03,8]tetradeca-1(10),2,8-triene-5,7,11,13-tetrone is sourced from PubChem (CID 14042826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).