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

C46H31N15O3 — CID 157070051

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

carbon dioxide;4-isocyano-8-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-isocyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;N-(5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl)formamide (PubChem CID 157070051) has the molecular formula C46H31N15O3 and a molecular weight of 841.86 g/mol. Its IUPAC name is carbon dioxide;4-isocyano-8-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-isocyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;N-(5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl)formamide.

Molecular Properties

• Compound Name: carbon dioxide;4-isocyano-8-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-isocyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;N-(5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl)formamide
• PubChem CID: 157070051
• Molecular Formula: C46H31N15O3
• Molecular Weight: 841.86 g/mol
• Exact Mass: 841.27
• IUPAC Name: carbon dioxide;4-isocyano-8-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-isocyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;N-(5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl)formamide
• SMILES: Cc1cc2c(cn1)[nH]c1ncccc12.O=C=O.O=CNc1cc2c(cn1)[nH]c1ncccc12.[C-]#[N+]c1cc2c(cn1)[nH]c1ncccc12.[C-]#[N+]c1cc2c3cccnc3n(C)c2cn1
• InChI: InChI=1S/C12H8N4.C11H8N4O.C11H6N4.C11H9N3.CO2/c1-13-11-6-9-8-4-3-5-14-12(8)16(2)10(9)7-15-11;16-6-14-10-4-8-7-2-1-3-12-11(7)15-9(8)5-13-10;1-12-10-5-8-7-3-2-4-13-11(7)15-9(8)6-14-10;1-7-5-9-8-3-2-4-12-11(8)14-10(9)6-13-7;2-1-3/h3-7H,2H3;1-6H,(H,12,15)(H,13,14,16);2-6H,(H,13,15);2-6H,1H3,(H,12,14)
• InChIKey: ACIACHOMNXCNSR-UHFFFAOYSA-N
• XLogP: 8.85
• TPSA: 227.38 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 2
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	841.86
LogP ≤ 5	8.85
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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

The IUPAC name of carbon dioxide;4-isocyano-8-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-isocyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;N-(5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl)formamide (CID 157070051) is carbon dioxide;4-isocyano-8-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-isocyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;N-(5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl)formamide.

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

The canonical SMILES for carbon dioxide;4-isocyano-8-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-isocyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;N-(5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl)formamide is Cc1cc2c(cn1)[nH]c1ncccc12.O=C=O.O=CNc1cc2c(cn1)[nH]c1ncccc12.[C-]#[N+]c1cc2c(cn1)[nH]c1ncccc12.[C-]#[N+]c1cc2c3cccnc3n(C)c2cn1.

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

The InChIKey is ACIACHOMNXCNSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N4.C11H8N4O.C11H6N4.C11H9N3.CO2/c1-13-11-6-9-8-4-3-5-14-12(8)16(2)10(9)7-15-11;16-6-14-10-4-8-7-2-1-3-12-11(7)15-9(8)5-13-10;1-12-10-5-8-7-3-2-4-13-11(7)15-9(8)6-14-10;1-7-5-9-8-3-2-4-12-11(8)14-10(9)6-13-7;2-1-3/h3-7H,2H3;1-6H,(H,12,15)(H,13,14,16);2-6H,(H,13,15);2-6H,1H3,(H,12,14);.

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

carbon dioxide;4-isocyano-8-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-isocyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;N-(5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl)formamide has a molecular weight of 841.86 g/mol, XLogP of 8.85, 2 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for carbon dioxide;4-isocyano-8-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-isocyano-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene;4-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;N-(5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-4-yl)formamide is sourced from PubChem (CID 157070051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).