(11Z)-11-(1-anilinoethylidene)-3-methyl-5,12-diphenyl-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-triene-8,10-dione

C30H24N4O2 — CID 136716740

About (11Z)-11-(1-anilinoethylidene)-3-methyl-5,12-diphenyl-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-triene-8,10-dione

(11Z)-11-(1-anilinoethylidene)-3-methyl-5,12-diphenyl-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-triene-8,10-dione (PubChem CID 136716740) has the molecular formula C30H24N4O2 and a molecular weight of 472.55 g/mol. Its IUPAC name is (11Z)-11-(1-anilinoethylidene)-3-methyl-5,12-diphenyl-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-triene-8,10-dione.

Molecular Properties

• Compound Name: (11Z)-11-(1-anilinoethylidene)-3-methyl-5,12-diphenyl-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-triene-8,10-dione
• PubChem CID: 136716740
• Molecular Formula: C30H24N4O2
• Molecular Weight: 472.55 g/mol
• Exact Mass: 472.19
• IUPAC Name: (11Z)-11-(1-anilinoethylidene)-3-methyl-5,12-diphenyl-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-triene-8,10-dione
• SMILES: C/C(Nc1ccccc1)=C1/C(=O)c2c(c3c(C)nn(-c4ccccc4)c3[nH]c2=O)C1c1ccccc1
• InChI: InChI=1S/C30H24N4O2/c1-18(31-21-14-8-4-9-15-21)23-25(20-12-6-3-7-13-20)26-24-19(2)33-34(22-16-10-5-11-17-22)29(24)32-30(36)27(26)28(23)35/h3-17,25,31H,1-2H3,(H,32,36)/b23-18-
• InChIKey: LDNQVOCGCDKVJM-NKFKGCMQSA-N
• XLogP: 5.74
• TPSA: 79.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.55
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (11Z)-11-(1-anilinoethylidene)-3-methyl-5,12-diphenyl-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-triene-8,10-dione?

The IUPAC name of (11Z)-11-(1-anilinoethylidene)-3-methyl-5,12-diphenyl-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-triene-8,10-dione (CID 136716740) is (11Z)-11-(1-anilinoethylidene)-3-methyl-5,12-diphenyl-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-triene-8,10-dione.

What is the SMILES notation for (11Z)-11-(1-anilinoethylidene)-3-methyl-5,12-diphenyl-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-triene-8,10-dione?

The canonical SMILES for (11Z)-11-(1-anilinoethylidene)-3-methyl-5,12-diphenyl-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-triene-8,10-dione is C/C(Nc1ccccc1)=C1/C(=O)c2c(c3c(C)nn(-c4ccccc4)c3[nH]c2=O)C1c1ccccc1.

What is the InChIKey of (11Z)-11-(1-anilinoethylidene)-3-methyl-5,12-diphenyl-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-triene-8,10-dione?

The InChIKey is LDNQVOCGCDKVJM-NKFKGCMQSA-N. The full InChI is InChI=1S/C30H24N4O2/c1-18(31-21-14-8-4-9-15-21)23-25(20-12-6-3-7-13-20)26-24-19(2)33-34(22-16-10-5-11-17-22)29(24)32-30(36)27(26)28(23)35/h3-17,25,31H,1-2H3,(H,32,36)/b23-18-.

What are the key properties of (11Z)-11-(1-anilinoethylidene)-3-methyl-5,12-diphenyl-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-triene-8,10-dione?

(11Z)-11-(1-anilinoethylidene)-3-methyl-5,12-diphenyl-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-triene-8,10-dione has a molecular weight of 472.55 g/mol, XLogP of 5.74, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (11Z)-11-(1-anilinoethylidene)-3-methyl-5,12-diphenyl-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3-triene-8,10-dione is sourced from PubChem (CID 136716740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).