3-[3-(3-dibenzothiophen-2-ylcarbazol-9-yl)phenyl]-2-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10,12,14-octaene

C45H26N2S — CID 130325759

About 3-[3-(3-dibenzothiophen-2-ylcarbazol-9-yl)phenyl]-2-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10,12,14-octaene

3-[3-(3-dibenzothiophen-2-ylcarbazol-9-yl)phenyl]-2-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10,12,14-octaene (PubChem CID 130325759) has the molecular formula C45H26N2S and a molecular weight of 626.78 g/mol. Its IUPAC name is 3-[3-(3-dibenzothiophen-2-ylcarbazol-9-yl)phenyl]-2-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10,12,14-octaene.

Molecular Properties

• Compound Name: 3-[3-(3-dibenzothiophen-2-ylcarbazol-9-yl)phenyl]-2-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10,12,14-octaene
• PubChem CID: 130325759
• Molecular Formula: C45H26N2S
• Molecular Weight: 626.78 g/mol
• Exact Mass: 626.18
• IUPAC Name: 3-[3-(3-dibenzothiophen-2-ylcarbazol-9-yl)phenyl]-2-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10,12,14-octaene
• SMILES: c1cc(-c2cc3cccc4c3c(n2)-c2ccccc2-4)cc(-n2c3ccccc3c3cc(-c4ccc5sc6ccccc6c5c4)ccc32)c1
• InChI: InChI=1S/C45H26N2S/c1-2-15-36-32(12-1)35-16-8-10-30-26-39(46-45(36)44(30)35)29-9-7-11-31(23-29)47-40-17-5-3-13-33(40)37-24-27(19-21-41(37)47)28-20-22-43-38(25-28)34-14-4-6-18-42(34)48-43/h1-26H
• InChIKey: HFFNTHFFNDNMJB-UHFFFAOYSA-N
• XLogP: 12.68
• TPSA: 17.82 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.78
LogP ≤ 5	12.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-dibenzothiophen-2-ylcarbazol-9-yl)phenyl]-2-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10,12,14-octaene?

The IUPAC name of 3-[3-(3-dibenzothiophen-2-ylcarbazol-9-yl)phenyl]-2-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10,12,14-octaene (CID 130325759) is 3-[3-(3-dibenzothiophen-2-ylcarbazol-9-yl)phenyl]-2-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10,12,14-octaene.

What is the SMILES notation for 3-[3-(3-dibenzothiophen-2-ylcarbazol-9-yl)phenyl]-2-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10,12,14-octaene?

The canonical SMILES for 3-[3-(3-dibenzothiophen-2-ylcarbazol-9-yl)phenyl]-2-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10,12,14-octaene is c1cc(-c2cc3cccc4c3c(n2)-c2ccccc2-4)cc(-n2c3ccccc3c3cc(-c4ccc5sc6ccccc6c5c4)ccc32)c1.

What is the InChIKey of 3-[3-(3-dibenzothiophen-2-ylcarbazol-9-yl)phenyl]-2-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10,12,14-octaene?

The InChIKey is HFFNTHFFNDNMJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H26N2S/c1-2-15-36-32(12-1)35-16-8-10-30-26-39(46-45(36)44(30)35)29-9-7-11-31(23-29)47-40-17-5-3-13-33(40)37-24-27(19-21-41(37)47)28-20-22-43-38(25-28)34-14-4-6-18-42(34)48-43/h1-26H.

What are the key properties of 3-[3-(3-dibenzothiophen-2-ylcarbazol-9-yl)phenyl]-2-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10,12,14-octaene?

3-[3-(3-dibenzothiophen-2-ylcarbazol-9-yl)phenyl]-2-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10,12,14-octaene has a molecular weight of 626.78 g/mol, XLogP of 12.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(3-dibenzothiophen-2-ylcarbazol-9-yl)phenyl]-2-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1(16),2,4,6,8,10,12,14-octaene is sourced from PubChem (CID 130325759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).