16-(3-carbazol-9-ylphenyl)-10-methyl-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene

C33H22N4 — CID 59359197

About 16-(3-carbazol-9-ylphenyl)-10-methyl-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene

16-(3-carbazol-9-ylphenyl)-10-methyl-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene (PubChem CID 59359197) has the molecular formula C33H22N4 and a molecular weight of 474.57 g/mol. Its IUPAC name is 16-(3-carbazol-9-ylphenyl)-10-methyl-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene.

Molecular Properties

• Compound Name: 16-(3-carbazol-9-ylphenyl)-10-methyl-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene
• PubChem CID: 59359197
• Molecular Formula: C33H22N4
• Molecular Weight: 474.57 g/mol
• Exact Mass: 474.18
• IUPAC Name: 16-(3-carbazol-9-ylphenyl)-10-methyl-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene
• SMILES: Cc1ccc2c(n1)c1ccc(-c3cccc(-n4c5ccccc5c5ccccc54)c3)cc1n1ccnc21
• InChI: InChI=1S/C33H22N4/c1-21-13-15-28-32(35-21)27-16-14-23(20-31(27)36-18-17-34-33(28)36)22-7-6-8-24(19-22)37-29-11-4-2-9-25(29)26-10-3-5-12-30(26)37/h2-20H,1H3
• InChIKey: MBANKLWANYKXIY-UHFFFAOYSA-N
• XLogP: 8.11
• TPSA: 35.12 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.57
LogP ≤ 5	8.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 16-(3-carbazol-9-ylphenyl)-10-methyl-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene?

The IUPAC name of 16-(3-carbazol-9-ylphenyl)-10-methyl-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene (CID 59359197) is 16-(3-carbazol-9-ylphenyl)-10-methyl-2,5,11-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 16-(3-carbazol-9-ylphenyl)-10-methyl-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene?

The canonical SMILES for 16-(3-carbazol-9-ylphenyl)-10-methyl-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene is Cc1ccc2c(n1)c1ccc(-c3cccc(-n4c5ccccc5c5ccccc54)c3)cc1n1ccnc21.

What is the InChIKey of 16-(3-carbazol-9-ylphenyl)-10-methyl-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene?

The InChIKey is MBANKLWANYKXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H22N4/c1-21-13-15-28-32(35-21)27-16-14-23(20-31(27)36-18-17-34-33(28)36)22-7-6-8-24(19-22)37-29-11-4-2-9-25(29)26-10-3-5-12-30(26)37/h2-20H,1H3.

What are the key properties of 16-(3-carbazol-9-ylphenyl)-10-methyl-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene?

16-(3-carbazol-9-ylphenyl)-10-methyl-2,5,11-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 474.57 g/mol, XLogP of 8.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 16-(3-carbazol-9-ylphenyl)-10-methyl-2,5,11-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 59359197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).