11-(4-amino-2-chlorophenyl)-7-tert-butyl-12-(4-chlorophenyl)-3,4,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,7,9,11-pentaen-5-one

C24H20Cl2N6O — CID 89231215

IUPAC11-(4-amino-2-chlorophenyl)-7-tert-butyl-12-(4-chlorophenyl)-3,4,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,7,9,11-pentaen-5-one
SMILESCC(C)(C)c1nc2nc(-c3ccc(N)cc3Cl)c(-c3ccc(Cl)cc3)cc2c2n[nH]c(=O)n12
InChIInChI=1S/C24H20Cl2N6O/c1-24(2,3)22-29-20-17(21-30-31-23(33)32(21)22)11-16(12-4-6-13(25)7-5-12)19(28-20)15-9-8-14(27)10-18(15)26/h4-11H,27H2,1-3H3,(H,31,33)
InChIKeyCHFBOAIFIZWQIV-UHFFFAOYSA-N
MW479.37 g/mol
LogP5.49
Rot. Bonds2

About 11-(4-amino-2-chlorophenyl)-7-tert-butyl-12-(4-chlorophenyl)-3,4,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,7,9,11-pentaen-5-one

11-(4-amino-2-chlorophenyl)-7-tert-butyl-12-(4-chlorophenyl)-3,4,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,7,9,11-pentaen-5-one (PubChem CID 89231215) has the molecular formula C24H20Cl2N6O and a molecular weight of 479.37 g/mol. Its IUPAC name is 11-(4-amino-2-chlorophenyl)-7-tert-butyl-12-(4-chlorophenyl)-3,4,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,7,9,11-pentaen-5-one.

Molecular Properties

Compound Name11-(4-amino-2-chlorophenyl)-7-tert-butyl-12-(4-chlorophenyl)-3,4,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,7,9,11-pentaen-5-one
PubChem CID89231215
Molecular FormulaC24H20Cl2N6O
Molecular Weight479.37 g/mol
Exact Mass478.11
IUPAC Name11-(4-amino-2-chlorophenyl)-7-tert-butyl-12-(4-chlorophenyl)-3,4,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,7,9,11-pentaen-5-one
SMILESCC(C)(C)c1nc2nc(-c3ccc(N)cc3Cl)c(-c3ccc(Cl)cc3)cc2c2n[nH]c(=O)n12
InChIInChI=1S/C24H20Cl2N6O/c1-24(2,3)22-29-20-17(21-30-31-23(33)32(21)22)11-16(12-4-6-13(25)7-5-12)19(28-20)15-9-8-14(27)10-18(15)26/h4-11H,27H2,1-3H3,(H,31,33)
InChIKeyCHFBOAIFIZWQIV-UHFFFAOYSA-N
XLogP5.49
TPSA101.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.37
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 11-(4-amino-2-chlorophenyl)-7-tert-butyl-12-(4-chlorophenyl)-3,4,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,7,9,11-pentaen-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 11-(4-amino-2-chlorophenyl)-7-tert-butyl-12-(4-chlorophenyl)-3,4,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,7,9,11-pentaen-5-one?
The IUPAC name of 11-(4-amino-2-chlorophenyl)-7-tert-butyl-12-(4-chlorophenyl)-3,4,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,7,9,11-pentaen-5-one (CID 89231215) is 11-(4-amino-2-chlorophenyl)-7-tert-butyl-12-(4-chlorophenyl)-3,4,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,7,9,11-pentaen-5-one.
What is the SMILES notation for 11-(4-amino-2-chlorophenyl)-7-tert-butyl-12-(4-chlorophenyl)-3,4,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,7,9,11-pentaen-5-one?
The canonical SMILES for 11-(4-amino-2-chlorophenyl)-7-tert-butyl-12-(4-chlorophenyl)-3,4,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,7,9,11-pentaen-5-one is CC(C)(C)c1nc2nc(-c3ccc(N)cc3Cl)c(-c3ccc(Cl)cc3)cc2c2n[nH]c(=O)n12.
What is the InChIKey of 11-(4-amino-2-chlorophenyl)-7-tert-butyl-12-(4-chlorophenyl)-3,4,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,7,9,11-pentaen-5-one?
The InChIKey is CHFBOAIFIZWQIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20Cl2N6O/c1-24(2,3)22-29-20-17(21-30-31-23(33)32(21)22)11-16(12-4-6-13(25)7-5-12)19(28-20)15-9-8-14(27)10-18(15)26/h4-11H,27H2,1-3H3,(H,31,33).
What are the key properties of 11-(4-amino-2-chlorophenyl)-7-tert-butyl-12-(4-chlorophenyl)-3,4,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,7,9,11-pentaen-5-one?
11-(4-amino-2-chlorophenyl)-7-tert-butyl-12-(4-chlorophenyl)-3,4,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,7,9,11-pentaen-5-one has a molecular weight of 479.37 g/mol, XLogP of 5.49, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(4-amino-2-chlorophenyl)-7-tert-butyl-12-(4-chlorophenyl)-3,4,6,8,10-pentazatricyclo[7.4.0.02,6]trideca-1(13),2,7,9,11-pentaen-5-one is sourced from PubChem (CID 89231215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).