(12Z)-12-[(2,4-dichlorophenyl)methylidene]-10-ethyl-1,10,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-3(11),4,6,8,13,15,17,19-octaen-2-one

C26H17Cl2N3O — CID 12847923

About (12Z)-12-[(2,4-dichlorophenyl)methylidene]-10-ethyl-1,10,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-3(11),4,6,8,13,15,17,19-octaen-2-one

(12Z)-12-[(2,4-dichlorophenyl)methylidene]-10-ethyl-1,10,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-3(11),4,6,8,13,15,17,19-octaen-2-one (PubChem CID 12847923) has the molecular formula C26H17Cl2N3O and a molecular weight of 458.35 g/mol. Its IUPAC name is (12Z)-12-[(2,4-dichlorophenyl)methylidene]-10-ethyl-1,10,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-3(11),4,6,8,13,15,17,19-octaen-2-one.

Molecular Properties

• Compound Name: (12Z)-12-[(2,4-dichlorophenyl)methylidene]-10-ethyl-1,10,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-3(11),4,6,8,13,15,17,19-octaen-2-one
• PubChem CID: 12847923
• Molecular Formula: C26H17Cl2N3O
• Molecular Weight: 458.35 g/mol
• Exact Mass: 457.07
• IUPAC Name: (12Z)-12-[(2,4-dichlorophenyl)methylidene]-10-ethyl-1,10,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-3(11),4,6,8,13,15,17,19-octaen-2-one
• SMILES: CCn1c2ccccc2c2c(=O)n3c(nc4ccccc43)/c(=C\c3ccc(Cl)cc3Cl)c21
• InChI: InChI=1S/C26H17Cl2N3O/c1-2-30-21-9-5-3-7-17(21)23-24(30)18(13-15-11-12-16(27)14-19(15)28)25-29-20-8-4-6-10-22(20)31(25)26(23)32/h3-14H,2H2,1H3/b18-13-
• InChIKey: VMRQUWHFXLGWBH-AQTBWJFISA-N
• XLogP: 5.83
• TPSA: 39.30 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.35
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (12Z)-12-[(2,4-dichlorophenyl)methylidene]-10-ethyl-1,10,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-3(11),4,6,8,13,15,17,19-octaen-2-one?

The IUPAC name of (12Z)-12-[(2,4-dichlorophenyl)methylidene]-10-ethyl-1,10,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-3(11),4,6,8,13,15,17,19-octaen-2-one (CID 12847923) is (12Z)-12-[(2,4-dichlorophenyl)methylidene]-10-ethyl-1,10,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-3(11),4,6,8,13,15,17,19-octaen-2-one.

What is the SMILES notation for (12Z)-12-[(2,4-dichlorophenyl)methylidene]-10-ethyl-1,10,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-3(11),4,6,8,13,15,17,19-octaen-2-one?

The canonical SMILES for (12Z)-12-[(2,4-dichlorophenyl)methylidene]-10-ethyl-1,10,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-3(11),4,6,8,13,15,17,19-octaen-2-one is CCn1c2ccccc2c2c(=O)n3c(nc4ccccc43)/c(=C\c3ccc(Cl)cc3Cl)c21.

What is the InChIKey of (12Z)-12-[(2,4-dichlorophenyl)methylidene]-10-ethyl-1,10,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-3(11),4,6,8,13,15,17,19-octaen-2-one?

The InChIKey is VMRQUWHFXLGWBH-AQTBWJFISA-N. The full InChI is InChI=1S/C26H17Cl2N3O/c1-2-30-21-9-5-3-7-17(21)23-24(30)18(13-15-11-12-16(27)14-19(15)28)25-29-20-8-4-6-10-22(20)31(25)26(23)32/h3-14H,2H2,1H3/b18-13-.

What are the key properties of (12Z)-12-[(2,4-dichlorophenyl)methylidene]-10-ethyl-1,10,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-3(11),4,6,8,13,15,17,19-octaen-2-one?

(12Z)-12-[(2,4-dichlorophenyl)methylidene]-10-ethyl-1,10,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-3(11),4,6,8,13,15,17,19-octaen-2-one has a molecular weight of 458.35 g/mol, XLogP of 5.83, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (12Z)-12-[(2,4-dichlorophenyl)methylidene]-10-ethyl-1,10,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-3(11),4,6,8,13,15,17,19-octaen-2-one is sourced from PubChem (CID 12847923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).