3-[8-(9-phenylcarbazol-4-yl)dibenzothiophen-2-yl]-2,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene

C44H25N3S — CID 122434531

About 3-[8-(9-phenylcarbazol-4-yl)dibenzothiophen-2-yl]-2,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene

3-[8-(9-phenylcarbazol-4-yl)dibenzothiophen-2-yl]-2,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene (PubChem CID 122434531) has the molecular formula C44H25N3S and a molecular weight of 627.77 g/mol. Its IUPAC name is 3-[8-(9-phenylcarbazol-4-yl)dibenzothiophen-2-yl]-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-[8-(9-phenylcarbazol-4-yl)dibenzothiophen-2-yl]-2,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene
• PubChem CID: 122434531
• Molecular Formula: C44H25N3S
• Molecular Weight: 627.77 g/mol
• Exact Mass: 627.18
• IUPAC Name: 3-[8-(9-phenylcarbazol-4-yl)dibenzothiophen-2-yl]-2,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene
• SMILES: c1ccc(-n2c3ccccc3c3c(-c4ccc5sc6ccc(-c7nc8c9c(cccc9n7)-c7ccccc7-8)cc6c5c4)cccc32)cc1
• InChI: InChI=1S/C44H25N3S/c1-2-10-28(11-3-1)47-37-18-7-6-14-33(37)41-29(15-9-19-38(41)47)26-20-22-39-34(24-26)35-25-27(21-23-40(35)48-39)44-45-36-17-8-16-31-30-12-4-5-13-32(30)43(46-44)42(31)36/h1-25H
• InChIKey: ZXXCVNUFILMFKR-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-[8-(9-phenylcarbazol-4-yl)dibenzothiophen-2-yl]-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-[8-(9-phenylcarbazol-4-yl)dibenzothiophen-2-yl]-2,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene (CID 122434531) is 3-[8-(9-phenylcarbazol-4-yl)dibenzothiophen-2-yl]-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-[8-(9-phenylcarbazol-4-yl)dibenzothiophen-2-yl]-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-[8-(9-phenylcarbazol-4-yl)dibenzothiophen-2-yl]-2,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene is c1ccc(-n2c3ccccc3c3c(-c4ccc5sc6ccc(-c7nc8c9c(cccc9n7)-c7ccccc7-8)cc6c5c4)cccc32)cc1.

What is the InChIKey of 3-[8-(9-phenylcarbazol-4-yl)dibenzothiophen-2-yl]-2,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene?

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

What are the key properties of 3-[8-(9-phenylcarbazol-4-yl)dibenzothiophen-2-yl]-2,4-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene?

3-[8-(9-phenylcarbazol-4-yl)dibenzothiophen-2-yl]-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-[8-(9-phenylcarbazol-4-yl)dibenzothiophen-2-yl]-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 122434531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).