15,16-diisocyano-4-methyl-9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,3,8-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene

C34H19N7O — CID 140950621

About 15,16-diisocyano-4-methyl-9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,3,8-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene

15,16-diisocyano-4-methyl-9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,3,8-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene (PubChem CID 140950621) has the molecular formula C34H19N7O and a molecular weight of 541.57 g/mol. Its IUPAC name is 15,16-diisocyano-4-methyl-9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,3,8-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene.

Molecular Properties

• Compound Name: 15,16-diisocyano-4-methyl-9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,3,8-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene
• PubChem CID: 140950621
• Molecular Formula: C34H19N7O
• Molecular Weight: 541.57 g/mol
• Exact Mass: 541.17
• IUPAC Name: 15,16-diisocyano-4-methyl-9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,3,8-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene
• SMILES: [C-]#[N+]c1cc2c3ccc(Oc4ccc5c6ccccc6n(-c6ccccn6)c5c4)nc3c3cc(C)nn3c2cc1[N+]#[C-]
• InChI: InChI=1S/C34H19N7O/c1-20-16-31-34-24(25-18-26(35-2)27(36-3)19-30(25)41(31)39-20)13-14-33(38-34)42-21-11-12-23-22-8-4-5-9-28(22)40(29(23)17-21)32-10-6-7-15-37-32/h4-19H,1H3
• InChIKey: BZUYUMRWUUKQSP-UHFFFAOYSA-N
• XLogP: 8.73
• TPSA: 65.96 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.57
LogP ≤ 5	8.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 15,16-diisocyano-4-methyl-9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,3,8-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene?

The IUPAC name of 15,16-diisocyano-4-methyl-9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,3,8-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene (CID 140950621) is 15,16-diisocyano-4-methyl-9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,3,8-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene.

What is the SMILES notation for 15,16-diisocyano-4-methyl-9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,3,8-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene?

The canonical SMILES for 15,16-diisocyano-4-methyl-9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,3,8-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene is [C-]#[N+]c1cc2c3ccc(Oc4ccc5c6ccccc6n(-c6ccccn6)c5c4)nc3c3cc(C)nn3c2cc1[N+]#[C-].

What is the InChIKey of 15,16-diisocyano-4-methyl-9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,3,8-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene?

The InChIKey is BZUYUMRWUUKQSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H19N7O/c1-20-16-31-34-24(25-18-26(35-2)27(36-3)19-30(25)41(31)39-20)13-14-33(38-34)42-21-11-12-23-22-8-4-5-9-28(22)40(29(23)17-21)32-10-6-7-15-37-32/h4-19H,1H3.

What are the key properties of 15,16-diisocyano-4-methyl-9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,3,8-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene?

15,16-diisocyano-4-methyl-9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,3,8-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene has a molecular weight of 541.57 g/mol, XLogP of 8.73, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 15,16-diisocyano-4-methyl-9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,3,8-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7(12),8,10,13,15-octaene is sourced from PubChem (CID 140950621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).