3-(2,6-dimethylphenyl)-10-methyl-9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,4,5,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,9,11,13,15-octaene

C39H28N6O — CID 153411687

About 3-(2,6-dimethylphenyl)-10-methyl-9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,4,5,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,9,11,13,15-octaene

3-(2,6-dimethylphenyl)-10-methyl-9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,4,5,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,9,11,13,15-octaene (PubChem CID 153411687) has the molecular formula C39H28N6O and a molecular weight of 596.69 g/mol. Its IUPAC name is 3-(2,6-dimethylphenyl)-10-methyl-9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,4,5,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,9,11,13,15-octaene.

Molecular Properties

• Compound Name: 3-(2,6-dimethylphenyl)-10-methyl-9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,4,5,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,9,11,13,15-octaene
• PubChem CID: 153411687
• Molecular Formula: C39H28N6O
• Molecular Weight: 596.69 g/mol
• Exact Mass: 596.23
• IUPAC Name: 3-(2,6-dimethylphenyl)-10-methyl-9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,4,5,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,9,11,13,15-octaene
• SMILES: Cc1cccc(C)c1-c1nnc2c3cc(Oc4ccc5c6ccccc6n(-c6ccccn6)c5c4)c(C)nc3c3ccccc3n12
• InChI: InChI=1S/C39H28N6O/c1-23-11-10-12-24(2)36(23)39-43-42-38-30-22-34(25(3)41-37(30)29-14-5-7-16-32(29)45(38)39)46-26-18-19-28-27-13-4-6-15-31(27)44(33(28)21-26)35-17-8-9-20-40-35/h4-22H,1-3H3
• InChIKey: VLEGURCOTJFAGP-UHFFFAOYSA-N
• XLogP: 9.31
• TPSA: 70.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.69
LogP ≤ 5	9.31
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 3-(2,6-dimethylphenyl)-10-methyl-9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,4,5,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,9,11,13,15-octaene?

The IUPAC name of 3-(2,6-dimethylphenyl)-10-methyl-9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,4,5,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,9,11,13,15-octaene (CID 153411687) is 3-(2,6-dimethylphenyl)-10-methyl-9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,4,5,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,9,11,13,15-octaene.

What is the SMILES notation for 3-(2,6-dimethylphenyl)-10-methyl-9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,4,5,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,9,11,13,15-octaene?

The canonical SMILES for 3-(2,6-dimethylphenyl)-10-methyl-9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,4,5,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,9,11,13,15-octaene is Cc1cccc(C)c1-c1nnc2c3cc(Oc4ccc5c6ccccc6n(-c6ccccn6)c5c4)c(C)nc3c3ccccc3n12.

What is the InChIKey of 3-(2,6-dimethylphenyl)-10-methyl-9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,4,5,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,9,11,13,15-octaene?

The InChIKey is VLEGURCOTJFAGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H28N6O/c1-23-11-10-12-24(2)36(23)39-43-42-38-30-22-34(25(3)41-37(30)29-14-5-7-16-32(29)45(38)39)46-26-18-19-28-27-13-4-6-15-31(27)44(33(28)21-26)35-17-8-9-20-40-35/h4-22H,1-3H3.

What are the key properties of 3-(2,6-dimethylphenyl)-10-methyl-9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,4,5,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,9,11,13,15-octaene?

3-(2,6-dimethylphenyl)-10-methyl-9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,4,5,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,9,11,13,15-octaene has a molecular weight of 596.69 g/mol, XLogP of 9.31, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,6-dimethylphenyl)-10-methyl-9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,4,5,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),3,5,7,9,11,13,15-octaene is sourced from PubChem (CID 153411687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).