6,11,13-trimethyl-8-(3-nitrophenyl)-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraene-10,12-dione

C23H18N6O4 — CID 102516933

IUPAC6,11,13-trimethyl-8-(3-nitrophenyl)-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraene-10,12-dione
SMILESCc1nn(-c2ccccc2)c2nc3c(c(-c4cccc([N+](=O)[O-])c4)c12)c(=O)n(C)c(=O)n3C
InChIInChI=1S/C23H18N6O4/c1-13-17-18(14-8-7-11-16(12-14)29(32)33)19-20(26(2)23(31)27(3)22(19)30)24-21(17)28(25-13)15-9-5-4-6-10-15/h4-12H,1-3H3
InChIKeyQIJIPOXAYIPXFE-UHFFFAOYSA-N
MW442.44 g/mol
LogP2.85
Rot. Bonds3

About 6,11,13-trimethyl-8-(3-nitrophenyl)-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraene-10,12-dione

6,11,13-trimethyl-8-(3-nitrophenyl)-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraene-10,12-dione (PubChem CID 102516933) has the molecular formula C23H18N6O4 and a molecular weight of 442.44 g/mol. Its IUPAC name is 6,11,13-trimethyl-8-(3-nitrophenyl)-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraene-10,12-dione.

Molecular Properties

Compound Name6,11,13-trimethyl-8-(3-nitrophenyl)-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraene-10,12-dione
PubChem CID102516933
Molecular FormulaC23H18N6O4
Molecular Weight442.44 g/mol
Exact Mass442.14
IUPAC Name6,11,13-trimethyl-8-(3-nitrophenyl)-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraene-10,12-dione
SMILESCc1nn(-c2ccccc2)c2nc3c(c(-c4cccc([N+](=O)[O-])c4)c12)c(=O)n(C)c(=O)n3C
InChIInChI=1S/C23H18N6O4/c1-13-17-18(14-8-7-11-16(12-14)29(32)33)19-20(26(2)23(31)27(3)22(19)30)24-21(17)28(25-13)15-9-5-4-6-10-15/h4-12H,1-3H3
InChIKeyQIJIPOXAYIPXFE-UHFFFAOYSA-N
XLogP2.85
TPSA117.85 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.44
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6,11,13-trimethyl-8-(3-nitrophenyl)-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraene-10,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,11,13-trimethyl-8-(3-nitrophenyl)-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraene-10,12-dione?
The IUPAC name of 6,11,13-trimethyl-8-(3-nitrophenyl)-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraene-10,12-dione (CID 102516933) is 6,11,13-trimethyl-8-(3-nitrophenyl)-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraene-10,12-dione.
What is the SMILES notation for 6,11,13-trimethyl-8-(3-nitrophenyl)-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraene-10,12-dione?
The canonical SMILES for 6,11,13-trimethyl-8-(3-nitrophenyl)-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraene-10,12-dione is Cc1nn(-c2ccccc2)c2nc3c(c(-c4cccc([N+](=O)[O-])c4)c12)c(=O)n(C)c(=O)n3C.
What is the InChIKey of 6,11,13-trimethyl-8-(3-nitrophenyl)-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraene-10,12-dione?
The InChIKey is QIJIPOXAYIPXFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N6O4/c1-13-17-18(14-8-7-11-16(12-14)29(32)33)19-20(26(2)23(31)27(3)22(19)30)24-21(17)28(25-13)15-9-5-4-6-10-15/h4-12H,1-3H3.
What are the key properties of 6,11,13-trimethyl-8-(3-nitrophenyl)-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraene-10,12-dione?
6,11,13-trimethyl-8-(3-nitrophenyl)-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraene-10,12-dione has a molecular weight of 442.44 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6,11,13-trimethyl-8-(3-nitrophenyl)-4-phenyl-2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraene-10,12-dione is sourced from PubChem (CID 102516933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).