10-(3-chlorophenyl)-5-(3,4-dichlorophenyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

C18H9Cl3N6 — CID 4212165

About 10-(3-chlorophenyl)-5-(3,4-dichlorophenyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene

10-(3-chlorophenyl)-5-(3,4-dichlorophenyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (PubChem CID 4212165) has the molecular formula C18H9Cl3N6 and a molecular weight of 415.67 g/mol. Its IUPAC name is 10-(3-chlorophenyl)-5-(3,4-dichlorophenyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.

Molecular Properties

• Compound Name: 10-(3-chlorophenyl)-5-(3,4-dichlorophenyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
• PubChem CID: 4212165
• Molecular Formula: C18H9Cl3N6
• Molecular Weight: 415.67 g/mol
• Exact Mass: 414.00
• IUPAC Name: 10-(3-chlorophenyl)-5-(3,4-dichlorophenyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene
• SMILES: Clc1cccc(-n2ncc3c2ncn2c(-c4ccc(Cl)c(Cl)c4)nnc32)c1
• InChI: InChI=1S/C18H9Cl3N6/c19-11-2-1-3-12(7-11)27-17-13(8-23-27)18-25-24-16(26(18)9-22-17)10-4-5-14(20)15(21)6-10/h1-9H
• InChIKey: CCTFWPVEJVHBDG-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 60.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	415.67
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 10-(3-chlorophenyl)-5-(3,4-dichlorophenyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?

The IUPAC name of 10-(3-chlorophenyl)-5-(3,4-dichlorophenyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene (CID 4212165) is 10-(3-chlorophenyl)-5-(3,4-dichlorophenyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene.

What is the SMILES notation for 10-(3-chlorophenyl)-5-(3,4-dichlorophenyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?

The canonical SMILES for 10-(3-chlorophenyl)-5-(3,4-dichlorophenyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is Clc1cccc(-n2ncc3c2ncn2c(-c4ccc(Cl)c(Cl)c4)nnc32)c1.

What is the InChIKey of 10-(3-chlorophenyl)-5-(3,4-dichlorophenyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?

The InChIKey is CCTFWPVEJVHBDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9Cl3N6/c19-11-2-1-3-12(7-11)27-17-13(8-23-27)18-25-24-16(26(18)9-22-17)10-4-5-14(20)15(21)6-10/h1-9H.

What are the key properties of 10-(3-chlorophenyl)-5-(3,4-dichlorophenyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene?

10-(3-chlorophenyl)-5-(3,4-dichlorophenyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene has a molecular weight of 415.67 g/mol, XLogP of 5.09, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 10-(3-chlorophenyl)-5-(3,4-dichlorophenyl)-3,4,6,8,10,11-hexazatricyclo[7.3.0.02,6]dodeca-1(9),2,4,7,11-pentaene is sourced from PubChem (CID 4212165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).