7-(4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-3-yl)-3-(9-phenylcarbazol-3-yl)benzo[c]carbazole

C49H29N3 — CID 130326706

About 7-(4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-3-yl)-3-(9-phenylcarbazol-3-yl)benzo[c]carbazole

7-(4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-3-yl)-3-(9-phenylcarbazol-3-yl)benzo[c]carbazole (PubChem CID 130326706) has the molecular formula C49H29N3 and a molecular weight of 659.79 g/mol. Its IUPAC name is 7-(4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-3-yl)-3-(9-phenylcarbazol-3-yl)benzo[c]carbazole.

Molecular Properties

• Compound Name: 7-(4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-3-yl)-3-(9-phenylcarbazol-3-yl)benzo[c]carbazole
• PubChem CID: 130326706
• Molecular Formula: C49H29N3
• Molecular Weight: 659.79 g/mol
• Exact Mass: 659.24
• IUPAC Name: 7-(4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-3-yl)-3-(9-phenylcarbazol-3-yl)benzo[c]carbazole
• SMILES: c1ccc(-n2c3ccccc3c3cc(-c4ccc5c(ccc6c5c5ccccc5n6-c5cc6c7c(cccc7n5)-c5ccccc5-6)c4)ccc32)cc1
• InChI: InChI=1S/C49H29N3/c1-2-11-33(12-3-1)51-43-19-8-6-15-37(43)40-28-31(22-25-45(40)51)30-21-24-34-32(27-30)23-26-46-49(34)39-16-7-9-20-44(39)52(46)47-29-41-36-14-5-4-13-35(36)38-17-10-18-42(50-47)48(38)41/h1-29H
• InChIKey: DZSSCNPPOLEHAL-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 7-(4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-3-yl)-3-(9-phenylcarbazol-3-yl)benzo[c]carbazole?

The IUPAC name of 7-(4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-3-yl)-3-(9-phenylcarbazol-3-yl)benzo[c]carbazole (CID 130326706) is 7-(4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-3-yl)-3-(9-phenylcarbazol-3-yl)benzo[c]carbazole.

What is the SMILES notation for 7-(4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-3-yl)-3-(9-phenylcarbazol-3-yl)benzo[c]carbazole?

The canonical SMILES for 7-(4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-3-yl)-3-(9-phenylcarbazol-3-yl)benzo[c]carbazole is c1ccc(-n2c3ccccc3c3cc(-c4ccc5c(ccc6c5c5ccccc5n6-c5cc6c7c(cccc7n5)-c5ccccc5-6)c4)ccc32)cc1.

What is the InChIKey of 7-(4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-3-yl)-3-(9-phenylcarbazol-3-yl)benzo[c]carbazole?

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

What are the key properties of 7-(4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-3-yl)-3-(9-phenylcarbazol-3-yl)benzo[c]carbazole?

7-(4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-3-yl)-3-(9-phenylcarbazol-3-yl)benzo[c]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 7-(4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-3-yl)-3-(9-phenylcarbazol-3-yl)benzo[c]carbazole is sourced from PubChem (CID 130326706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).