12-bromo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;methane;12-methyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;octadeca-1,3,5,7,9,11,13,15,17-nonayne;4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene

C66H41BrN12 — CID 158827859

About 12-bromo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;methane;12-methyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;octadeca-1,3,5,7,9,11,13,15,17-nonayne;4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene

12-bromo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;methane;12-methyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;octadeca-1,3,5,7,9,11,13,15,17-nonayne;4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene (PubChem CID 158827859) has the molecular formula C66H41BrN12 and a molecular weight of 1082.04 g/mol. Its IUPAC name is 12-bromo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;methane;12-methyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;octadeca-1,3,5,7,9,11,13,15,17-nonayne;4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene.

Molecular Properties

• Compound Name: 12-bromo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;methane;12-methyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;octadeca-1,3,5,7,9,11,13,15,17-nonayne;4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
• PubChem CID: 158827859
• Molecular Formula: C66H41BrN12
• Molecular Weight: 1082.04 g/mol
• Exact Mass: 1080.28
• IUPAC Name: 12-bromo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;methane;12-methyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;octadeca-1,3,5,7,9,11,13,15,17-nonayne;4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
• SMILES: Brc1cnc2[nH]c3cnc(-c4cccnc4)cc3c2c1.C.C.C#CC#CC#CC#CC#CC#CC#CC#CC#C.Cc1cnc2[nH]c3cnc(-c4cccnc4)cc3c2c1.c1cncc(-c2cc3c(cn2)[nH]c2ncccc23)c1
• InChI: InChI=1S/C18H2.C16H12N4.C15H9BrN4.C15H10N4.2CH4/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2;1-10-5-13-12-6-14(11-3-2-4-17-8-11)18-9-15(12)20-16(13)19-7-10;16-10-4-12-11-5-13(9-2-1-3-17-6-9)18-8-14(11)20-15(12)19-7-10;1-3-10(8-16-5-1)13-7-12-11-4-2-6-17-15(11)19-14(12)9-18-13;;/h1-2H;2-9H,1H3,(H,19,20);1-8H,(H,19,20);1-9H,(H,17,19);2*1H4
• InChIKey: IWQZUFDHWSFWBE-UHFFFAOYSA-N
• XLogP: 12.14
• TPSA: 163.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1082.04
LogP ≤ 5	12.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-bromo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;methane;12-methyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;octadeca-1,3,5,7,9,11,13,15,17-nonayne;4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?

The IUPAC name of 12-bromo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;methane;12-methyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;octadeca-1,3,5,7,9,11,13,15,17-nonayne;4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene (CID 158827859) is 12-bromo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;methane;12-methyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;octadeca-1,3,5,7,9,11,13,15,17-nonayne;4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene.

What is the SMILES notation for 12-bromo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;methane;12-methyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;octadeca-1,3,5,7,9,11,13,15,17-nonayne;4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?

The canonical SMILES for 12-bromo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;methane;12-methyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;octadeca-1,3,5,7,9,11,13,15,17-nonayne;4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene is Brc1cnc2[nH]c3cnc(-c4cccnc4)cc3c2c1.C.C.C#CC#CC#CC#CC#CC#CC#CC#CC#C.Cc1cnc2[nH]c3cnc(-c4cccnc4)cc3c2c1.c1cncc(-c2cc3c(cn2)[nH]c2ncccc23)c1.

What is the InChIKey of 12-bromo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;methane;12-methyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;octadeca-1,3,5,7,9,11,13,15,17-nonayne;4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?

The InChIKey is IWQZUFDHWSFWBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H2.C16H12N4.C15H9BrN4.C15H10N4.2CH4/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2;1-10-5-13-12-6-14(11-3-2-4-17-8-11)18-9-15(12)20-16(13)19-7-10;16-10-4-12-11-5-13(9-2-1-3-17-6-9)18-8-14(11)20-15(12)19-7-10;1-3-10(8-16-5-1)13-7-12-11-4-2-6-17-15(11)19-14(12)9-18-13;;/h1-2H;2-9H,1H3,(H,19,20);1-8H,(H,19,20);1-9H,(H,17,19);2*1H4.

What are the key properties of 12-bromo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;methane;12-methyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;octadeca-1,3,5,7,9,11,13,15,17-nonayne;4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?

12-bromo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;methane;12-methyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;octadeca-1,3,5,7,9,11,13,15,17-nonayne;4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene has a molecular weight of 1082.04 g/mol, XLogP of 12.14, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 12-bromo-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;methane;12-methyl-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;octadeca-1,3,5,7,9,11,13,15,17-nonayne;4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene is sourced from PubChem (CID 158827859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).