3-[3-(3-dibenzothiophen-2-ylcarbazol-9-yl)phenyl]-2,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene

C44H25N3S — CID 130325812

About 3-[3-(3-dibenzothiophen-2-ylcarbazol-9-yl)phenyl]-2,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene

3-[3-(3-dibenzothiophen-2-ylcarbazol-9-yl)phenyl]-2,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene (PubChem CID 130325812) has the molecular formula C44H25N3S and a molecular weight of 627.77 g/mol. Its IUPAC name is 3-[3-(3-dibenzothiophen-2-ylcarbazol-9-yl)phenyl]-2,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene.

Molecular Properties

• Compound Name: 3-[3-(3-dibenzothiophen-2-ylcarbazol-9-yl)phenyl]-2,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene
• PubChem CID: 130325812
• Molecular Formula: C44H25N3S
• Molecular Weight: 627.77 g/mol
• Exact Mass: 627.18
• IUPAC Name: 3-[3-(3-dibenzothiophen-2-ylcarbazol-9-yl)phenyl]-2,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene
• SMILES: c1cc(-c2nc3c4c(cccc4n2)-c2ccccc2-3)cc(-n2c3ccccc3c3cc(-c4ccc5sc6ccccc6c5c4)ccc32)c1
• InChI: InChI=1S/C44H25N3S/c1-2-14-34-30(11-1)33-15-8-16-37-42(33)43(34)46-44(45-37)28-9-7-10-29(23-28)47-38-17-5-3-12-31(38)35-24-26(19-21-39(35)47)27-20-22-41-36(25-27)32-13-4-6-18-40(32)48-41/h1-25H
• InChIKey: JLSXWMIXUHDZHB-UHFFFAOYSA-N
• XLogP: 12.08
• TPSA: 30.71 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.77
LogP ≤ 5	12.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-dibenzothiophen-2-ylcarbazol-9-yl)phenyl]-2,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene?

The IUPAC name of 3-[3-(3-dibenzothiophen-2-ylcarbazol-9-yl)phenyl]-2,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene (CID 130325812) is 3-[3-(3-dibenzothiophen-2-ylcarbazol-9-yl)phenyl]-2,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene.

What is the SMILES notation for 3-[3-(3-dibenzothiophen-2-ylcarbazol-9-yl)phenyl]-2,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene?

The canonical SMILES for 3-[3-(3-dibenzothiophen-2-ylcarbazol-9-yl)phenyl]-2,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene is c1cc(-c2nc3c4c(cccc4n2)-c2ccccc2-3)cc(-n2c3ccccc3c3cc(-c4ccc5sc6ccccc6c5c4)ccc32)c1.

What is the InChIKey of 3-[3-(3-dibenzothiophen-2-ylcarbazol-9-yl)phenyl]-2,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene?

The InChIKey is JLSXWMIXUHDZHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H25N3S/c1-2-14-34-30(11-1)33-15-8-16-37-42(33)43(34)46-44(45-37)28-9-7-10-29(23-28)47-38-17-5-3-12-31(38)35-24-26(19-21-39(35)47)27-20-22-41-36(25-27)32-13-4-6-18-40(32)48-41/h1-25H.

What are the key properties of 3-[3-(3-dibenzothiophen-2-ylcarbazol-9-yl)phenyl]-2,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene?

3-[3-(3-dibenzothiophen-2-ylcarbazol-9-yl)phenyl]-2,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene has a molecular weight of 627.77 g/mol, XLogP of 12.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(3-dibenzothiophen-2-ylcarbazol-9-yl)phenyl]-2,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene is sourced from PubChem (CID 130325812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).