4-methyl-9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,3,8,15-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene

C31H20N6O — CID 140949948

About 4-methyl-9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,3,8,15-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene

4-methyl-9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,3,8,15-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene (PubChem CID 140949948) has the molecular formula C31H20N6O and a molecular weight of 492.54 g/mol. Its IUPAC name is 4-methyl-9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,3,8,15-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene.

Molecular Properties

• Compound Name: 4-methyl-9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,3,8,15-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene
• PubChem CID: 140949948
• Molecular Formula: C31H20N6O
• Molecular Weight: 492.54 g/mol
• Exact Mass: 492.17
• IUPAC Name: 4-methyl-9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,3,8,15-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene
• SMILES: Cc1cc2c3nc(Oc4ccc5c6ccccc6n(-c6ccccn6)c5c4)ccc3c3cnccc3n2n1
• InChI: InChI=1S/C31H20N6O/c1-19-16-28-31-23(24-18-32-15-13-26(24)37(28)35-19)11-12-30(34-31)38-20-9-10-22-21-6-2-3-7-25(21)36(27(22)17-20)29-8-4-5-14-33-29/h2-18H,1H3
• InChIKey: XNNCJKFGFREDOY-UHFFFAOYSA-N
• XLogP: 7.02
• TPSA: 70.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.54
LogP ≤ 5	7.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-methyl-9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,3,8,15-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene?

The IUPAC name of 4-methyl-9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,3,8,15-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene (CID 140949948) is 4-methyl-9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,3,8,15-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene.

What is the SMILES notation for 4-methyl-9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,3,8,15-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene?

The canonical SMILES for 4-methyl-9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,3,8,15-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene is Cc1cc2c3nc(Oc4ccc5c6ccccc6n(-c6ccccn6)c5c4)ccc3c3cnccc3n2n1.

What is the InChIKey of 4-methyl-9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,3,8,15-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene?

The InChIKey is XNNCJKFGFREDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H20N6O/c1-19-16-28-31-23(24-18-32-15-13-26(24)37(28)35-19)11-12-30(34-31)38-20-9-10-22-21-6-2-3-7-25(21)36(27(22)17-20)29-8-4-5-14-33-29/h2-18H,1H3.

What are the key properties of 4-methyl-9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,3,8,15-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene?

4-methyl-9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,3,8,15-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene has a molecular weight of 492.54 g/mol, XLogP of 7.02, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,3,8,15-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene is sourced from PubChem (CID 140949948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).