17-[4-(dimethylamino)phenyl]-1-methyl-15,17,19-triazapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione;17-[4-(dimethylamino)phenyl]-1-phenyl-15,17,19-triazapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

C55H46N8O4 — CID 161061221

About 17-[4-(dimethylamino)phenyl]-1-methyl-15,17,19-triazapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione;17-[4-(dimethylamino)phenyl]-1-phenyl-15,17,19-triazapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione

17-[4-(dimethylamino)phenyl]-1-methyl-15,17,19-triazapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione;17-[4-(dimethylamino)phenyl]-1-phenyl-15,17,19-triazapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (PubChem CID 161061221) has the molecular formula C55H46N8O4 and a molecular weight of 883.03 g/mol. Its IUPAC name is 17-[4-(dimethylamino)phenyl]-1-methyl-15,17,19-triazapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione;17-[4-(dimethylamino)phenyl]-1-phenyl-15,17,19-triazapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.

Molecular Properties

• Compound Name: 17-[4-(dimethylamino)phenyl]-1-methyl-15,17,19-triazapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione;17-[4-(dimethylamino)phenyl]-1-phenyl-15,17,19-triazapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
• PubChem CID: 161061221
• Molecular Formula: C55H46N8O4
• Molecular Weight: 883.03 g/mol
• Exact Mass: 882.36
• IUPAC Name: 17-[4-(dimethylamino)phenyl]-1-methyl-15,17,19-triazapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione;17-[4-(dimethylamino)phenyl]-1-phenyl-15,17,19-triazapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
• SMILES: CN(C)c1ccc(-n2c(=O)n3n(c2=O)C2(C)c4ccccc4C3c3ccccc32)cc1.CN(C)c1ccc(-n2c(=O)n3n(c2=O)C2(c4ccccc4)c4ccccc4C3c3ccccc32)cc1
• InChI: InChI=1S/C30H24N4O2.C25H22N4O2/c1-31(2)21-16-18-22(19-17-21)32-28(35)33-27-23-12-6-8-14-25(23)30(34(33)29(32)36,20-10-4-3-5-11-20)26-15-9-7-13-24(26)27;1-25-20-10-6-4-8-18(20)22(19-9-5-7-11-21(19)25)28-23(30)27(24(31)29(25)28)17-14-12-16(13-15-17)26(2)3/h3-19,27H,1-2H3;4-15,22H,1-3H3
• InChIKey: UDKNYIAOYZBHGW-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 104.34 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	883.03
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 17-[4-(dimethylamino)phenyl]-1-methyl-15,17,19-triazapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione;17-[4-(dimethylamino)phenyl]-1-phenyl-15,17,19-triazapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?

The IUPAC name of 17-[4-(dimethylamino)phenyl]-1-methyl-15,17,19-triazapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione;17-[4-(dimethylamino)phenyl]-1-phenyl-15,17,19-triazapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione (CID 161061221) is 17-[4-(dimethylamino)phenyl]-1-methyl-15,17,19-triazapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione;17-[4-(dimethylamino)phenyl]-1-phenyl-15,17,19-triazapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione.

What is the SMILES notation for 17-[4-(dimethylamino)phenyl]-1-methyl-15,17,19-triazapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione;17-[4-(dimethylamino)phenyl]-1-phenyl-15,17,19-triazapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?

The canonical SMILES for 17-[4-(dimethylamino)phenyl]-1-methyl-15,17,19-triazapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione;17-[4-(dimethylamino)phenyl]-1-phenyl-15,17,19-triazapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is CN(C)c1ccc(-n2c(=O)n3n(c2=O)C2(C)c4ccccc4C3c3ccccc32)cc1.CN(C)c1ccc(-n2c(=O)n3n(c2=O)C2(c4ccccc4)c4ccccc4C3c3ccccc32)cc1.

What is the InChIKey of 17-[4-(dimethylamino)phenyl]-1-methyl-15,17,19-triazapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione;17-[4-(dimethylamino)phenyl]-1-phenyl-15,17,19-triazapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?

The InChIKey is UDKNYIAOYZBHGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N4O2.C25H22N4O2/c1-31(2)21-16-18-22(19-17-21)32-28(35)33-27-23-12-6-8-14-25(23)30(34(33)29(32)36,20-10-4-3-5-11-20)26-15-9-7-13-24(26)27;1-25-20-10-6-4-8-18(20)22(19-9-5-7-11-21(19)25)28-23(30)27(24(31)29(25)28)17-14-12-16(13-15-17)26(2)3/h3-19,27H,1-2H3;4-15,22H,1-3H3.

What are the key properties of 17-[4-(dimethylamino)phenyl]-1-methyl-15,17,19-triazapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione;17-[4-(dimethylamino)phenyl]-1-phenyl-15,17,19-triazapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione?

17-[4-(dimethylamino)phenyl]-1-methyl-15,17,19-triazapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione;17-[4-(dimethylamino)phenyl]-1-phenyl-15,17,19-triazapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione has a molecular weight of 883.03 g/mol, XLogP of 6.91, 5 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 17-[4-(dimethylamino)phenyl]-1-methyl-15,17,19-triazapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione;17-[4-(dimethylamino)phenyl]-1-phenyl-15,17,19-triazapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione is sourced from PubChem (CID 161061221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).