5-(3,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaen-13-yl)-2-(9-phenylcarbazol-3-yl)benzo[b]carbazole

C48H28N4 — CID 130326521

About 5-(3,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaen-13-yl)-2-(9-phenylcarbazol-3-yl)benzo[b]carbazole

5-(3,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaen-13-yl)-2-(9-phenylcarbazol-3-yl)benzo[b]carbazole (PubChem CID 130326521) has the molecular formula C48H28N4 and a molecular weight of 660.78 g/mol. Its IUPAC name is 5-(3,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaen-13-yl)-2-(9-phenylcarbazol-3-yl)benzo[b]carbazole.

Molecular Properties

• Compound Name: 5-(3,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaen-13-yl)-2-(9-phenylcarbazol-3-yl)benzo[b]carbazole
• PubChem CID: 130326521
• Molecular Formula: C48H28N4
• Molecular Weight: 660.78 g/mol
• Exact Mass: 660.23
• IUPAC Name: 5-(3,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaen-13-yl)-2-(9-phenylcarbazol-3-yl)benzo[b]carbazole
• SMILES: c1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4cc6ccccc6cc4n5-c4ccc5c(n4)-c4cncc6cccc-5c46)ccc32)cc1
• InChI: InChI=1S/C48H28N4/c1-2-12-34(13-3-1)51-42-16-7-6-14-35(42)38-24-31(17-20-43(38)51)32-18-21-44-39(25-32)40-23-29-9-4-5-10-30(29)26-45(40)52(44)46-22-19-37-36-15-8-11-33-27-49-28-41(47(33)36)48(37)50-46/h1-28H
• InChIKey: GYQWSQQFQUTOGW-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-(3,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaen-13-yl)-2-(9-phenylcarbazol-3-yl)benzo[b]carbazole?

The IUPAC name of 5-(3,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaen-13-yl)-2-(9-phenylcarbazol-3-yl)benzo[b]carbazole (CID 130326521) is 5-(3,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaen-13-yl)-2-(9-phenylcarbazol-3-yl)benzo[b]carbazole.

What is the SMILES notation for 5-(3,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaen-13-yl)-2-(9-phenylcarbazol-3-yl)benzo[b]carbazole?

The canonical SMILES for 5-(3,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaen-13-yl)-2-(9-phenylcarbazol-3-yl)benzo[b]carbazole is c1ccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4cc6ccccc6cc4n5-c4ccc5c(n4)-c4cncc6cccc-5c46)ccc32)cc1.

What is the InChIKey of 5-(3,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaen-13-yl)-2-(9-phenylcarbazol-3-yl)benzo[b]carbazole?

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

What are the key properties of 5-(3,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaen-13-yl)-2-(9-phenylcarbazol-3-yl)benzo[b]carbazole?

5-(3,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaen-13-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-(3,14-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaen-13-yl)-2-(9-phenylcarbazol-3-yl)benzo[b]carbazole is sourced from PubChem (CID 130326521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).