13-(4-tert-butylphenyl)-3,6,13-triazapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2,4,8,10,15(19),16-heptaene-7,12,14-trione

C26H19N3O3 — CID 152755110

IUPAC13-(4-tert-butylphenyl)-3,6,13-triazapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2,4,8,10,15(19),16-heptaene-7,12,14-trione
SMILESCC(C)(C)c1ccc(N2C(=O)c3ccc4c(=O)n5ccnc5c5ccc(c3c45)C2=O)cc1
InChIInChI=1S/C26H19N3O3/c1-26(2,3)14-4-6-15(7-5-14)29-24(31)18-9-8-16-20-17(10-11-19(21(18)20)25(29)32)23(30)28-13-12-27-22(16)28/h4-13H,1-3H3
InChIKeyULWFIGIKBGYZHT-UHFFFAOYSA-N
MW421.46 g/mol
LogP4.54
Rot. Bonds1

About 13-(4-tert-butylphenyl)-3,6,13-triazapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2,4,8,10,15(19),16-heptaene-7,12,14-trione

13-(4-tert-butylphenyl)-3,6,13-triazapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2,4,8,10,15(19),16-heptaene-7,12,14-trione (PubChem CID 152755110) has the molecular formula C26H19N3O3 and a molecular weight of 421.46 g/mol. Its IUPAC name is 13-(4-tert-butylphenyl)-3,6,13-triazapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2,4,8,10,15(19),16-heptaene-7,12,14-trione.

Molecular Properties

Compound Name13-(4-tert-butylphenyl)-3,6,13-triazapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2,4,8,10,15(19),16-heptaene-7,12,14-trione
PubChem CID152755110
Molecular FormulaC26H19N3O3
Molecular Weight421.46 g/mol
Exact Mass421.14
IUPAC Name13-(4-tert-butylphenyl)-3,6,13-triazapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2,4,8,10,15(19),16-heptaene-7,12,14-trione
SMILESCC(C)(C)c1ccc(N2C(=O)c3ccc4c(=O)n5ccnc5c5ccc(c3c45)C2=O)cc1
InChIInChI=1S/C26H19N3O3/c1-26(2,3)14-4-6-15(7-5-14)29-24(31)18-9-8-16-20-17(10-11-19(21(18)20)25(29)32)23(30)28-13-12-27-22(16)28/h4-13H,1-3H3
InChIKeyULWFIGIKBGYZHT-UHFFFAOYSA-N
XLogP4.54
TPSA71.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 13-(4-tert-butylphenyl)-3,6,13-triazapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2,4,8,10,15(19),16-heptaene-7,12,14-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-(4-tert-butylphenyl)-3,6,13-triazapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2,4,8,10,15(19),16-heptaene-7,12,14-trione?
The IUPAC name of 13-(4-tert-butylphenyl)-3,6,13-triazapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2,4,8,10,15(19),16-heptaene-7,12,14-trione (CID 152755110) is 13-(4-tert-butylphenyl)-3,6,13-triazapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2,4,8,10,15(19),16-heptaene-7,12,14-trione.
What is the SMILES notation for 13-(4-tert-butylphenyl)-3,6,13-triazapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2,4,8,10,15(19),16-heptaene-7,12,14-trione?
The canonical SMILES for 13-(4-tert-butylphenyl)-3,6,13-triazapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2,4,8,10,15(19),16-heptaene-7,12,14-trione is CC(C)(C)c1ccc(N2C(=O)c3ccc4c(=O)n5ccnc5c5ccc(c3c45)C2=O)cc1.
What is the InChIKey of 13-(4-tert-butylphenyl)-3,6,13-triazapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2,4,8,10,15(19),16-heptaene-7,12,14-trione?
The InChIKey is ULWFIGIKBGYZHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N3O3/c1-26(2,3)14-4-6-15(7-5-14)29-24(31)18-9-8-16-20-17(10-11-19(21(18)20)25(29)32)23(30)28-13-12-27-22(16)28/h4-13H,1-3H3.
What are the key properties of 13-(4-tert-butylphenyl)-3,6,13-triazapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2,4,8,10,15(19),16-heptaene-7,12,14-trione?
13-(4-tert-butylphenyl)-3,6,13-triazapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2,4,8,10,15(19),16-heptaene-7,12,14-trione has a molecular weight of 421.46 g/mol, XLogP of 4.54, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(4-tert-butylphenyl)-3,6,13-triazapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1(18),2,4,8,10,15(19),16-heptaene-7,12,14-trione is sourced from PubChem (CID 152755110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).