8-[9-(2-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-6-yl)carbazol-3-yl]-11-phenylbenzo[a]carbazole

C49H29N3 — CID 130326404

About 8-[9-(2-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-6-yl)carbazol-3-yl]-11-phenylbenzo[a]carbazole

8-[9-(2-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-6-yl)carbazol-3-yl]-11-phenylbenzo[a]carbazole (PubChem CID 130326404) has the molecular formula C49H29N3 and a molecular weight of 659.79 g/mol. Its IUPAC name is 8-[9-(2-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-6-yl)carbazol-3-yl]-11-phenylbenzo[a]carbazole.

Molecular Properties

• Compound Name: 8-[9-(2-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-6-yl)carbazol-3-yl]-11-phenylbenzo[a]carbazole
• PubChem CID: 130326404
• Molecular Formula: C49H29N3
• Molecular Weight: 659.79 g/mol
• Exact Mass: 659.24
• IUPAC Name: 8-[9-(2-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-6-yl)carbazol-3-yl]-11-phenylbenzo[a]carbazole
• SMILES: c1ccc(-n2c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccc5c6c(nccc46)-c4ccccc4-5)cc3c3ccc4ccccc4c32)cc1
• InChI: InChI=1S/C49H29N3/c1-2-11-33(12-3-1)51-45-23-19-32(29-42(45)39-21-18-30-10-4-5-13-34(30)49(39)51)31-20-24-46-41(28-31)36-15-8-9-17-43(36)52(46)44-25-22-37-35-14-6-7-16-38(35)48-47(37)40(44)26-27-50-48/h1-29H
• InChIKey: JARWUOOMLGHQDL-UHFFFAOYSA-N
• XLogP: 12.90
• TPSA: 22.75 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.79
LogP ≤ 5	12.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 8-[9-(2-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-6-yl)carbazol-3-yl]-11-phenylbenzo[a]carbazole?

The IUPAC name of 8-[9-(2-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-6-yl)carbazol-3-yl]-11-phenylbenzo[a]carbazole (CID 130326404) is 8-[9-(2-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-6-yl)carbazol-3-yl]-11-phenylbenzo[a]carbazole.

What is the SMILES notation for 8-[9-(2-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-6-yl)carbazol-3-yl]-11-phenylbenzo[a]carbazole?

The canonical SMILES for 8-[9-(2-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-6-yl)carbazol-3-yl]-11-phenylbenzo[a]carbazole is c1ccc(-n2c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccc5c6c(nccc46)-c4ccccc4-5)cc3c3ccc4ccccc4c32)cc1.

What is the InChIKey of 8-[9-(2-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-6-yl)carbazol-3-yl]-11-phenylbenzo[a]carbazole?

The InChIKey is JARWUOOMLGHQDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H29N3/c1-2-11-33(12-3-1)51-45-23-19-32(29-42(45)39-21-18-30-10-4-5-13-34(30)49(39)51)31-20-24-46-41(28-31)36-15-8-9-17-43(36)52(46)44-25-22-37-35-14-6-7-16-38(35)48-47(37)40(44)26-27-50-48/h1-29H.

What are the key properties of 8-[9-(2-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-6-yl)carbazol-3-yl]-11-phenylbenzo[a]carbazole?

8-[9-(2-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-6-yl)carbazol-3-yl]-11-phenylbenzo[a]carbazole has a molecular weight of 659.79 g/mol, XLogP of 12.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[9-(2-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-6-yl)carbazol-3-yl]-11-phenylbenzo[a]carbazole is sourced from PubChem (CID 130326404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).