8-[9-(3-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaen-14-yl)carbazol-3-yl]-11-phenylbenzo[a]carbazole

C49H29N3 — CID 130326655

About 8-[9-(3-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaen-14-yl)carbazol-3-yl]-11-phenylbenzo[a]carbazole

8-[9-(3-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaen-14-yl)carbazol-3-yl]-11-phenylbenzo[a]carbazole (PubChem CID 130326655) has the molecular formula C49H29N3 and a molecular weight of 659.79 g/mol. Its IUPAC name is 8-[9-(3-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaen-14-yl)carbazol-3-yl]-11-phenylbenzo[a]carbazole.

Molecular Properties

• Compound Name: 8-[9-(3-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaen-14-yl)carbazol-3-yl]-11-phenylbenzo[a]carbazole
• PubChem CID: 130326655
• Molecular Formula: C49H29N3
• Molecular Weight: 659.79 g/mol
• Exact Mass: 659.24
• IUPAC Name: 8-[9-(3-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaen-14-yl)carbazol-3-yl]-11-phenylbenzo[a]carbazole
• SMILES: c1ccc(-n2c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4cccc5c4-c4cncc6cccc-5c46)cc3c3ccc4ccccc4c32)cc1
• InChI: InChI=1S/C49H29N3/c1-2-12-34(13-3-1)51-44-24-21-32(27-41(44)39-23-20-30-10-4-5-14-35(30)49(39)51)31-22-25-45-40(26-31)36-15-6-7-18-43(36)52(45)46-19-9-17-38-37-16-8-11-33-28-50-29-42(47(33)37)48(38)46/h1-29H
• InChIKey: BAOLRUQNLOCRHP-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-(3-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaen-14-yl)carbazol-3-yl]-11-phenylbenzo[a]carbazole?

The IUPAC name of 8-[9-(3-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaen-14-yl)carbazol-3-yl]-11-phenylbenzo[a]carbazole (CID 130326655) is 8-[9-(3-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaen-14-yl)carbazol-3-yl]-11-phenylbenzo[a]carbazole.

What is the SMILES notation for 8-[9-(3-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaen-14-yl)carbazol-3-yl]-11-phenylbenzo[a]carbazole?

The canonical SMILES for 8-[9-(3-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaen-14-yl)carbazol-3-yl]-11-phenylbenzo[a]carbazole is c1ccc(-n2c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4cccc5c4-c4cncc6cccc-5c46)cc3c3ccc4ccccc4c32)cc1.

What is the InChIKey of 8-[9-(3-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaen-14-yl)carbazol-3-yl]-11-phenylbenzo[a]carbazole?

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

What are the key properties of 8-[9-(3-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaen-14-yl)carbazol-3-yl]-11-phenylbenzo[a]carbazole?

8-[9-(3-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaen-14-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-(3-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10(15),11,13-octaen-14-yl)carbazol-3-yl]-11-phenylbenzo[a]carbazole is sourced from PubChem (CID 130326655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).