5-(4,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10(15),11,13-octaen-3-yl)-2-(9-phenylcarbazol-3-yl)benzo[b]carbazole

C48H28N4 — CID 130326073

About 5-(4,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10(15),11,13-octaen-3-yl)-2-(9-phenylcarbazol-3-yl)benzo[b]carbazole

5-(4,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10(15),11,13-octaen-3-yl)-2-(9-phenylcarbazol-3-yl)benzo[b]carbazole (PubChem CID 130326073) has the molecular formula C48H28N4 and a molecular weight of 660.78 g/mol. Its IUPAC name is 5-(4,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10(15),11,13-octaen-3-yl)-2-(9-phenylcarbazol-3-yl)benzo[b]carbazole.

Molecular Properties

• Compound Name: 5-(4,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10(15),11,13-octaen-3-yl)-2-(9-phenylcarbazol-3-yl)benzo[b]carbazole
• PubChem CID: 130326073
• Molecular Formula: C48H28N4
• Molecular Weight: 660.78 g/mol
• Exact Mass: 660.23
• IUPAC Name: 5-(4,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10(15),11,13-octaen-3-yl)-2-(9-phenylcarbazol-3-yl)benzo[b]carbazole
• SMILES: c1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4cc6ccccc6cc4n5-c4cc5c6c(cccc6n4)-c4cccnc4-5)ccc32)cc1
• InChI: InChI=1S/C48H28N4/c1-2-12-33(13-3-1)51-42-18-7-6-14-34(42)37-25-31(19-21-43(37)51)32-20-22-44-38(26-32)39-24-29-10-4-5-11-30(29)27-45(39)52(44)46-28-40-47-35(15-8-17-41(47)50-46)36-16-9-23-49-48(36)40/h1-28H
• InChIKey: QGBCWSQCRGBVOF-UHFFFAOYSA-N
• XLogP: 12.29
• TPSA: 35.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.78
LogP ≤ 5	12.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-(4,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10(15),11,13-octaen-3-yl)-2-(9-phenylcarbazol-3-yl)benzo[b]carbazole?

The IUPAC name of 5-(4,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10(15),11,13-octaen-3-yl)-2-(9-phenylcarbazol-3-yl)benzo[b]carbazole (CID 130326073) is 5-(4,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10(15),11,13-octaen-3-yl)-2-(9-phenylcarbazol-3-yl)benzo[b]carbazole.

What is the SMILES notation for 5-(4,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10(15),11,13-octaen-3-yl)-2-(9-phenylcarbazol-3-yl)benzo[b]carbazole?

The canonical SMILES for 5-(4,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10(15),11,13-octaen-3-yl)-2-(9-phenylcarbazol-3-yl)benzo[b]carbazole is c1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4cc6ccccc6cc4n5-c4cc5c6c(cccc6n4)-c4cccnc4-5)ccc32)cc1.

What is the InChIKey of 5-(4,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10(15),11,13-octaen-3-yl)-2-(9-phenylcarbazol-3-yl)benzo[b]carbazole?

The InChIKey is QGBCWSQCRGBVOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28N4/c1-2-12-33(13-3-1)51-42-18-7-6-14-34(42)37-25-31(19-21-43(37)51)32-20-22-44-38(26-32)39-24-29-10-4-5-11-30(29)27-45(39)52(44)46-28-40-47-35(15-8-17-41(47)50-46)36-16-9-23-49-48(36)40/h1-28H.

What are the key properties of 5-(4,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10(15),11,13-octaen-3-yl)-2-(9-phenylcarbazol-3-yl)benzo[b]carbazole?

5-(4,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10(15),11,13-octaen-3-yl)-2-(9-phenylcarbazol-3-yl)benzo[b]carbazole has a molecular weight of 660.78 g/mol, XLogP of 12.29, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10(15),11,13-octaen-3-yl)-2-(9-phenylcarbazol-3-yl)benzo[b]carbazole is sourced from PubChem (CID 130326073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).