12-bromo-8,10-dimethyl-5-thia-1,3,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;8,10-dimethyl-12-(3-methyl-4-pyridinyl)-5-thia-1,3,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;8,10-dimethyl-12-(6-methyl-3-pyridinyl)-5-thia-1,3,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

C39H33BrN14S3 — CID 90047323

About 12-bromo-8,10-dimethyl-5-thia-1,3,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;8,10-dimethyl-12-(3-methyl-4-pyridinyl)-5-thia-1,3,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;8,10-dimethyl-12-(6-methyl-3-pyridinyl)-5-thia-1,3,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

12-bromo-8,10-dimethyl-5-thia-1,3,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;8,10-dimethyl-12-(3-methyl-4-pyridinyl)-5-thia-1,3,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;8,10-dimethyl-12-(6-methyl-3-pyridinyl)-5-thia-1,3,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (PubChem CID 90047323) has the molecular formula C39H33BrN14S3 and a molecular weight of 873.90 g/mol. Its IUPAC name is 12-bromo-8,10-dimethyl-5-thia-1,3,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;8,10-dimethyl-12-(3-methyl-4-pyridinyl)-5-thia-1,3,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;8,10-dimethyl-12-(6-methyl-3-pyridinyl)-5-thia-1,3,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.

Molecular Properties

• Compound Name: 12-bromo-8,10-dimethyl-5-thia-1,3,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;8,10-dimethyl-12-(3-methyl-4-pyridinyl)-5-thia-1,3,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;8,10-dimethyl-12-(6-methyl-3-pyridinyl)-5-thia-1,3,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
• PubChem CID: 90047323
• Molecular Formula: C39H33BrN14S3
• Molecular Weight: 873.90 g/mol
• Exact Mass: 872.14
• IUPAC Name: 12-bromo-8,10-dimethyl-5-thia-1,3,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;8,10-dimethyl-12-(3-methyl-4-pyridinyl)-5-thia-1,3,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;8,10-dimethyl-12-(6-methyl-3-pyridinyl)-5-thia-1,3,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
• SMILES: Cc1ccc(-c2nc(C)c3c(C)nc4scnc4n23)cn1.Cc1cnccc1-c1nc(C)c2c(C)nc3scnc3n12.Cc1nc(Br)n2c1c(C)nc1scnc12
• InChI: InChI=1S/2C15H13N5S.C9H7BrN4S/c1-8-6-16-5-4-11(8)13-18-9(2)12-10(3)19-15-14(20(12)13)17-7-21-15;1-8-4-5-11(6-16-8)13-18-9(2)12-10(3)19-15-14(20(12)13)17-7-21-15;1-4-6-5(2)13-9(10)14(6)7-8(12-4)15-3-11-7/h2*4-7H,1-3H3;3H,1-2H3
• InChIKey: JPWHZWXQWKFDNS-UHFFFAOYSA-N
• XLogP: 9.37
• TPSA: 155.02 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 2
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	873.90
LogP ≤ 5	9.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 12-bromo-8,10-dimethyl-5-thia-1,3,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;8,10-dimethyl-12-(3-methyl-4-pyridinyl)-5-thia-1,3,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;8,10-dimethyl-12-(6-methyl-3-pyridinyl)-5-thia-1,3,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?

The IUPAC name of 12-bromo-8,10-dimethyl-5-thia-1,3,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;8,10-dimethyl-12-(3-methyl-4-pyridinyl)-5-thia-1,3,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;8,10-dimethyl-12-(6-methyl-3-pyridinyl)-5-thia-1,3,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (CID 90047323) is 12-bromo-8,10-dimethyl-5-thia-1,3,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;8,10-dimethyl-12-(3-methyl-4-pyridinyl)-5-thia-1,3,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;8,10-dimethyl-12-(6-methyl-3-pyridinyl)-5-thia-1,3,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.

What is the SMILES notation for 12-bromo-8,10-dimethyl-5-thia-1,3,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;8,10-dimethyl-12-(3-methyl-4-pyridinyl)-5-thia-1,3,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;8,10-dimethyl-12-(6-methyl-3-pyridinyl)-5-thia-1,3,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?

The canonical SMILES for 12-bromo-8,10-dimethyl-5-thia-1,3,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;8,10-dimethyl-12-(3-methyl-4-pyridinyl)-5-thia-1,3,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;8,10-dimethyl-12-(6-methyl-3-pyridinyl)-5-thia-1,3,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is Cc1ccc(-c2nc(C)c3c(C)nc4scnc4n23)cn1.Cc1cnccc1-c1nc(C)c2c(C)nc3scnc3n12.Cc1nc(Br)n2c1c(C)nc1scnc12.

What is the InChIKey of 12-bromo-8,10-dimethyl-5-thia-1,3,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;8,10-dimethyl-12-(3-methyl-4-pyridinyl)-5-thia-1,3,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;8,10-dimethyl-12-(6-methyl-3-pyridinyl)-5-thia-1,3,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?

The InChIKey is JPWHZWXQWKFDNS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H13N5S.C9H7BrN4S/c1-8-6-16-5-4-11(8)13-18-9(2)12-10(3)19-15-14(20(12)13)17-7-21-15;1-8-4-5-11(6-16-8)13-18-9(2)12-10(3)19-15-14(20(12)13)17-7-21-15;1-4-6-5(2)13-9(10)14(6)7-8(12-4)15-3-11-7/h2*4-7H,1-3H3;3H,1-2H3.

What are the key properties of 12-bromo-8,10-dimethyl-5-thia-1,3,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;8,10-dimethyl-12-(3-methyl-4-pyridinyl)-5-thia-1,3,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;8,10-dimethyl-12-(6-methyl-3-pyridinyl)-5-thia-1,3,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?

12-bromo-8,10-dimethyl-5-thia-1,3,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;8,10-dimethyl-12-(3-methyl-4-pyridinyl)-5-thia-1,3,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;8,10-dimethyl-12-(6-methyl-3-pyridinyl)-5-thia-1,3,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene has a molecular weight of 873.90 g/mol, XLogP of 9.37, 2 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 12-bromo-8,10-dimethyl-5-thia-1,3,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;8,10-dimethyl-12-(3-methyl-4-pyridinyl)-5-thia-1,3,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;8,10-dimethyl-12-(6-methyl-3-pyridinyl)-5-thia-1,3,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is sourced from PubChem (CID 90047323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).