12-bromo-4-isocyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;12-bromo-4-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;N-(12-bromo-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl)formamide;bis(carbon dioxide);4-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C46H29Br3N14O5 — CID 157383520

About 12-bromo-4-isocyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;12-bromo-4-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;N-(12-bromo-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl)formamide;bis(carbon dioxide);4-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

12-bromo-4-isocyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;12-bromo-4-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;N-(12-bromo-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl)formamide;bis(carbon dioxide);4-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 157383520) has the molecular formula C46H29Br3N14O5 and a molecular weight of 1097.54 g/mol. Its IUPAC name is 12-bromo-4-isocyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;12-bromo-4-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;N-(12-bromo-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl)formamide;bis(carbon dioxide);4-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

• Compound Name: 12-bromo-4-isocyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;12-bromo-4-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;N-(12-bromo-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl)formamide;bis(carbon dioxide);4-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
• PubChem CID: 157383520
• Molecular Formula: C46H29Br3N14O5
• Molecular Weight: 1097.54 g/mol
• Exact Mass: 1094.00
• IUPAC Name: 12-bromo-4-isocyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;12-bromo-4-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;N-(12-bromo-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl)formamide;bis(carbon dioxide);4-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
• SMILES: Cc1cc2c(cn1)[nH]c1ncc(Br)cc12.Cc1cc2c(cn1)[nH]c1ncccc12.O=C=O.O=C=O.O=CNc1cc2c(cn1)[nH]c1ncc(Br)cc12.[C-]#[N+]c1cc2c(cn1)[nH]c1ncc(Br)cc12
• InChI: InChI=1S/C11H7BrN4O.C11H5BrN4.C11H8BrN3.C11H9N3.2CO2/c12-6-1-8-7-2-10(15-5-17)13-4-9(7)16-11(8)14-3-6;1-13-10-3-7-8-2-6(12)4-15-11(8)16-9(7)5-14-10;1-6-2-8-9-3-7(12)4-14-11(9)15-10(8)5-13-6;1-7-5-9-8-3-2-4-12-11(8)14-10(9)6-13-7;2*2-1-3/h1-5H,(H,14,16)(H,13,15,17);2-5H,(H,15,16);2-5H,1H3,(H,14,15);2-6H,1H3,(H,12,14)
• InChIKey: BLDWGSSXKWWCMR-UHFFFAOYSA-N
• XLogP: 10.30
• TPSA: 268.02 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 2
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1097.54
LogP ≤ 5	10.30
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 12-bromo-4-isocyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;12-bromo-4-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;N-(12-bromo-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl)formamide;bis(carbon dioxide);4-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

The IUPAC name of 12-bromo-4-isocyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;12-bromo-4-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;N-(12-bromo-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl)formamide;bis(carbon dioxide);4-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 157383520) is 12-bromo-4-isocyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;12-bromo-4-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;N-(12-bromo-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl)formamide;bis(carbon dioxide);4-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

What is the SMILES notation for 12-bromo-4-isocyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;12-bromo-4-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;N-(12-bromo-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl)formamide;bis(carbon dioxide);4-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

The canonical SMILES for 12-bromo-4-isocyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;12-bromo-4-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;N-(12-bromo-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl)formamide;bis(carbon dioxide);4-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is Cc1cc2c(cn1)[nH]c1ncc(Br)cc12.Cc1cc2c(cn1)[nH]c1ncccc12.O=C=O.O=C=O.O=CNc1cc2c(cn1)[nH]c1ncc(Br)cc12.[C-]#[N+]c1cc2c(cn1)[nH]c1ncc(Br)cc12.

What is the InChIKey of 12-bromo-4-isocyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;12-bromo-4-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;N-(12-bromo-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl)formamide;bis(carbon dioxide);4-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

The InChIKey is BLDWGSSXKWWCMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrN4O.C11H5BrN4.C11H8BrN3.C11H9N3.2CO2/c12-6-1-8-7-2-10(15-5-17)13-4-9(7)16-11(8)14-3-6;1-13-10-3-7-8-2-6(12)4-15-11(8)16-9(7)5-14-10;1-6-2-8-9-3-7(12)4-14-11(9)15-10(8)5-13-6;1-7-5-9-8-3-2-4-12-11(8)14-10(9)6-13-7;2*2-1-3/h1-5H,(H,14,16)(H,13,15,17);2-5H,(H,15,16);2-5H,1H3,(H,14,15);2-6H,1H3,(H,12,14);;.

What are the key properties of 12-bromo-4-isocyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;12-bromo-4-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;N-(12-bromo-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl)formamide;bis(carbon dioxide);4-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

12-bromo-4-isocyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;12-bromo-4-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;N-(12-bromo-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl)formamide;bis(carbon dioxide);4-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 1097.54 g/mol, XLogP of 10.30, 2 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 12-bromo-4-isocyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;12-bromo-4-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;N-(12-bromo-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl)formamide;bis(carbon dioxide);4-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 157383520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).