2-[9-(2,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-3-yl)carbazol-3-yl]-5-phenylbenzo[b]carbazole

C48H28N4 — CID 130325936

About 2-[9-(2,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-3-yl)carbazol-3-yl]-5-phenylbenzo[b]carbazole

2-[9-(2,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-3-yl)carbazol-3-yl]-5-phenylbenzo[b]carbazole (PubChem CID 130325936) has the molecular formula C48H28N4 and a molecular weight of 660.78 g/mol. Its IUPAC name is 2-[9-(2,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-3-yl)carbazol-3-yl]-5-phenylbenzo[b]carbazole.

Molecular Properties

• Compound Name: 2-[9-(2,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-3-yl)carbazol-3-yl]-5-phenylbenzo[b]carbazole
• PubChem CID: 130325936
• Molecular Formula: C48H28N4
• Molecular Weight: 660.78 g/mol
• Exact Mass: 660.23
• IUPAC Name: 2-[9-(2,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-3-yl)carbazol-3-yl]-5-phenylbenzo[b]carbazole
• SMILES: c1ccc(-n2c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4nc5c6c(cccc6n4)-c4ccccc4-5)cc3c3cc4ccccc4cc32)cc1
• InChI: InChI=1S/C48H28N4/c1-2-13-33(14-3-1)51-43-23-21-32(27-39(43)40-25-29-11-4-5-12-30(29)28-45(40)51)31-22-24-44-38(26-31)35-16-8-9-20-42(35)52(44)48-49-41-19-10-18-36-34-15-6-7-17-37(34)47(50-48)46(36)41/h1-28H
• InChIKey: RDINYUWLUXSQTD-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 2-[9-(2,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-3-yl)carbazol-3-yl]-5-phenylbenzo[b]carbazole?

The IUPAC name of 2-[9-(2,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-3-yl)carbazol-3-yl]-5-phenylbenzo[b]carbazole (CID 130325936) is 2-[9-(2,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-3-yl)carbazol-3-yl]-5-phenylbenzo[b]carbazole.

What is the SMILES notation for 2-[9-(2,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-3-yl)carbazol-3-yl]-5-phenylbenzo[b]carbazole?

The canonical SMILES for 2-[9-(2,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-3-yl)carbazol-3-yl]-5-phenylbenzo[b]carbazole is c1ccc(-n2c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4nc5c6c(cccc6n4)-c4ccccc4-5)cc3c3cc4ccccc4cc32)cc1.

What is the InChIKey of 2-[9-(2,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-3-yl)carbazol-3-yl]-5-phenylbenzo[b]carbazole?

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

What are the key properties of 2-[9-(2,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-3-yl)carbazol-3-yl]-5-phenylbenzo[b]carbazole?

2-[9-(2,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-3-yl)carbazol-3-yl]-5-phenylbenzo[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 2-[9-(2,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaen-3-yl)carbazol-3-yl]-5-phenylbenzo[b]carbazole is sourced from PubChem (CID 130325936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).