3-(2,6-dimethylphenyl)-9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene

C39H27N5O — CID 140948574

About 3-(2,6-dimethylphenyl)-9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene

3-(2,6-dimethylphenyl)-9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene (PubChem CID 140948574) has the molecular formula C39H27N5O and a molecular weight of 581.68 g/mol. Its IUPAC name is 3-(2,6-dimethylphenyl)-9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene.

Molecular Properties

• Compound Name: 3-(2,6-dimethylphenyl)-9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene
• PubChem CID: 140948574
• Molecular Formula: C39H27N5O
• Molecular Weight: 581.68 g/mol
• Exact Mass: 581.22
• IUPAC Name: 3-(2,6-dimethylphenyl)-9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene
• SMILES: Cc1cccc(C)c1-c1cnc2c3cc(Oc4ccc5c6ccccc6n(-c6ccccn6)c5c4)ccc3c3ncccc3n12
• InChI: InChI=1S/C39H27N5O/c1-24-9-7-10-25(2)37(24)35-23-42-39-31-21-26(16-18-30(31)38-33(44(35)39)13-8-20-41-38)45-27-15-17-29-28-11-3-4-12-32(28)43(34(29)22-27)36-14-5-6-19-40-36/h3-23H,1-2H3
• InChIKey: MXFRELWHQNWQIQ-UHFFFAOYSA-N
• XLogP: 9.60
• TPSA: 57.24 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.68
LogP ≤ 5	9.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethylphenyl)-9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene?

The IUPAC name of 3-(2,6-dimethylphenyl)-9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene (CID 140948574) is 3-(2,6-dimethylphenyl)-9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,5,14-triazatetracyclo[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 3-(2,6-dimethylphenyl)-9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene?

The canonical SMILES for 3-(2,6-dimethylphenyl)-9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene is Cc1cccc(C)c1-c1cnc2c3cc(Oc4ccc5c6ccccc6n(-c6ccccn6)c5c4)ccc3c3ncccc3n12.

What is the InChIKey of 3-(2,6-dimethylphenyl)-9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene?

The InChIKey is MXFRELWHQNWQIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H27N5O/c1-24-9-7-10-25(2)37(24)35-23-42-39-31-21-26(16-18-30(31)38-33(44(35)39)13-8-20-41-38)45-27-15-17-29-28-11-3-4-12-32(28)43(34(29)22-27)36-14-5-6-19-40-36/h3-23H,1-2H3.

What are the key properties of 3-(2,6-dimethylphenyl)-9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene?

3-(2,6-dimethylphenyl)-9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene has a molecular weight of 581.68 g/mol, XLogP of 9.60, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,6-dimethylphenyl)-9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,5,14-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene is sourced from PubChem (CID 140948574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).