3-carbazol-9-yl-4-(2,4,6-trimethylphenyl)-2,5,11,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene

C34H25N5 — CID 176776052

About 3-carbazol-9-yl-4-(2,4,6-trimethylphenyl)-2,5,11,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene

3-carbazol-9-yl-4-(2,4,6-trimethylphenyl)-2,5,11,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene (PubChem CID 176776052) has the molecular formula C34H25N5 and a molecular weight of 503.61 g/mol. Its IUPAC name is 3-carbazol-9-yl-4-(2,4,6-trimethylphenyl)-2,5,11,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene.

Molecular Properties

• Compound Name: 3-carbazol-9-yl-4-(2,4,6-trimethylphenyl)-2,5,11,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene
• PubChem CID: 176776052
• Molecular Formula: C34H25N5
• Molecular Weight: 503.61 g/mol
• Exact Mass: 503.21
• IUPAC Name: 3-carbazol-9-yl-4-(2,4,6-trimethylphenyl)-2,5,11,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene
• SMILES: Cc1cc(C)c(-c2nc3c4cccnc4c4cccnc4n3c2-n2c3ccccc3c3ccccc32)c(C)c1
• InChI: InChI=1S/C34H25N5/c1-20-18-21(2)29(22(3)19-20)31-34(38-27-14-6-4-10-23(27)24-11-5-7-15-28(24)38)39-32-25(12-9-17-36-32)30-26(33(39)37-31)13-8-16-35-30/h4-19H,1-3H3
• InChIKey: KZBDQNXRRNGJGO-UHFFFAOYSA-N
• XLogP: 8.12
• TPSA: 48.01 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.61
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-carbazol-9-yl-4-(2,4,6-trimethylphenyl)-2,5,11,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene?

The IUPAC name of 3-carbazol-9-yl-4-(2,4,6-trimethylphenyl)-2,5,11,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene (CID 176776052) is 3-carbazol-9-yl-4-(2,4,6-trimethylphenyl)-2,5,11,17-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 3-carbazol-9-yl-4-(2,4,6-trimethylphenyl)-2,5,11,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene?

The canonical SMILES for 3-carbazol-9-yl-4-(2,4,6-trimethylphenyl)-2,5,11,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene is Cc1cc(C)c(-c2nc3c4cccnc4c4cccnc4n3c2-n2c3ccccc3c3ccccc32)c(C)c1.

What is the InChIKey of 3-carbazol-9-yl-4-(2,4,6-trimethylphenyl)-2,5,11,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene?

The InChIKey is KZBDQNXRRNGJGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H25N5/c1-20-18-21(2)29(22(3)19-20)31-34(38-27-14-6-4-10-23(27)24-11-5-7-15-28(24)38)39-32-25(12-9-17-36-32)30-26(33(39)37-31)13-8-16-35-30/h4-19H,1-3H3.

What are the key properties of 3-carbazol-9-yl-4-(2,4,6-trimethylphenyl)-2,5,11,17-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene?

3-carbazol-9-yl-4-(2,4,6-trimethylphenyl)-2,5,11,17-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 503.61 g/mol, XLogP of 8.12, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-carbazol-9-yl-4-(2,4,6-trimethylphenyl)-2,5,11,17-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 176776052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).