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

C37H22N6 — CID 176776078

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

3,4-di(carbazol-9-yl)-2,5,11,16-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene (PubChem CID 176776078) has the molecular formula C37H22N6 and a molecular weight of 550.63 g/mol. Its IUPAC name is 3,4-di(carbazol-9-yl)-2,5,11,16-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene.

Molecular Properties

• Compound Name: 3,4-di(carbazol-9-yl)-2,5,11,16-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene
• PubChem CID: 176776078
• Molecular Formula: C37H22N6
• Molecular Weight: 550.63 g/mol
• Exact Mass: 550.19
• IUPAC Name: 3,4-di(carbazol-9-yl)-2,5,11,16-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene
• SMILES: c1ccc2c(c1)c1ccccc1n2-c1nc2c3cccnc3c3ccncc3n2c1-n1c2ccccc2c2ccccc21
• InChI: InChI=1S/C37H22N6/c1-5-15-29-23(10-1)24-11-2-6-16-30(24)41(29)36-37(42-31-17-7-3-12-25(31)26-13-4-8-18-32(26)42)43-33-22-38-21-19-27(33)34-28(35(43)40-36)14-9-20-39-34/h1-22H
• InChIKey: GKWQMQVIQKEDNB-UHFFFAOYSA-N
• XLogP: 8.62
• TPSA: 52.94 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.63
LogP ≤ 5	8.62
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 3,4-di(carbazol-9-yl)-2,5,11,16-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene?

The IUPAC name of 3,4-di(carbazol-9-yl)-2,5,11,16-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene (CID 176776078) is 3,4-di(carbazol-9-yl)-2,5,11,16-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 3,4-di(carbazol-9-yl)-2,5,11,16-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene?

The canonical SMILES for 3,4-di(carbazol-9-yl)-2,5,11,16-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene is c1ccc2c(c1)c1ccccc1n2-c1nc2c3cccnc3c3ccncc3n2c1-n1c2ccccc2c2ccccc21.

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

The InChIKey is GKWQMQVIQKEDNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H22N6/c1-5-15-29-23(10-1)24-11-2-6-16-30(24)41(29)36-37(42-31-17-7-3-12-25(31)26-13-4-8-18-32(26)42)43-33-22-38-21-19-27(33)34-28(35(43)40-36)14-9-20-39-34/h1-22H.

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

3,4-di(carbazol-9-yl)-2,5,11,16-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 550.63 g/mol, XLogP of 8.62, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-di(carbazol-9-yl)-2,5,11,16-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 176776078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).