1,2,3,4-tetradeuterio-9-[9-[3-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzothiophen-1-yl]carbazol-3-yl]carbazole

C48H30N2S — CID 170517831

About 1,2,3,4-tetradeuterio-9-[9-[3-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzothiophen-1-yl]carbazol-3-yl]carbazole

1,2,3,4-tetradeuterio-9-[9-[3-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzothiophen-1-yl]carbazol-3-yl]carbazole (PubChem CID 170517831) has the molecular formula C48H30N2S and a molecular weight of 679.93 g/mol. Its IUPAC name is 1,2,3,4-tetradeuterio-9-[9-[3-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzothiophen-1-yl]carbazol-3-yl]carbazole.

Molecular Properties

• Compound Name: 1,2,3,4-tetradeuterio-9-[9-[3-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzothiophen-1-yl]carbazol-3-yl]carbazole
• PubChem CID: 170517831
• Molecular Formula: C48H30N2S
• Molecular Weight: 679.93 g/mol
• Exact Mass: 679.29
• IUPAC Name: 1,2,3,4-tetradeuterio-9-[9-[3-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzothiophen-1-yl]carbazol-3-yl]carbazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c([2H])c(-c3cc(-n4c5ccccc5c5cc(-n6c7ccccc7c7c([2H])c([2H])c([2H])c([2H])c76)ccc54)c4c(c3)sc3ccccc34)c2[2H])c([2H])c1[2H]
• InChI: InChI=1S/C48H30N2S/c1-2-13-31(14-3-1)32-15-12-16-33(27-32)34-28-45(48-39-20-7-11-24-46(39)51-47(48)29-34)50-43-23-10-6-19-38(43)40-30-35(25-26-44(40)50)49-41-21-8-4-17-36(41)37-18-5-9-22-42(37)49/h1-30H/i1D,2D,3D,4D,8D,12D,13D,14D,15D,16D,17D,21D,27D
• InChIKey: LYQPAOVJXDCWHI-BSHKYICMSA-N
• XLogP: 13.58
• TPSA: 9.86 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.93
LogP ≤ 5	13.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4-tetradeuterio-9-[9-[3-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzothiophen-1-yl]carbazol-3-yl]carbazole?

The IUPAC name of 1,2,3,4-tetradeuterio-9-[9-[3-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzothiophen-1-yl]carbazol-3-yl]carbazole (CID 170517831) is 1,2,3,4-tetradeuterio-9-[9-[3-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzothiophen-1-yl]carbazol-3-yl]carbazole.

What is the SMILES notation for 1,2,3,4-tetradeuterio-9-[9-[3-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzothiophen-1-yl]carbazol-3-yl]carbazole?

The canonical SMILES for 1,2,3,4-tetradeuterio-9-[9-[3-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzothiophen-1-yl]carbazol-3-yl]carbazole is [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c([2H])c(-c3cc(-n4c5ccccc5c5cc(-n6c7ccccc7c7c([2H])c([2H])c([2H])c([2H])c76)ccc54)c4c(c3)sc3ccccc34)c2[2H])c([2H])c1[2H].

What is the InChIKey of 1,2,3,4-tetradeuterio-9-[9-[3-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzothiophen-1-yl]carbazol-3-yl]carbazole?

The InChIKey is LYQPAOVJXDCWHI-BSHKYICMSA-N. The full InChI is InChI=1S/C48H30N2S/c1-2-13-31(14-3-1)32-15-12-16-33(27-32)34-28-45(48-39-20-7-11-24-46(39)51-47(48)29-34)50-43-23-10-6-19-38(43)40-30-35(25-26-44(40)50)49-41-21-8-4-17-36(41)37-18-5-9-22-42(37)49/h1-30H/i1D,2D,3D,4D,8D,12D,13D,14D,15D,16D,17D,21D,27D.

What are the key properties of 1,2,3,4-tetradeuterio-9-[9-[3-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzothiophen-1-yl]carbazol-3-yl]carbazole?

1,2,3,4-tetradeuterio-9-[9-[3-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzothiophen-1-yl]carbazol-3-yl]carbazole has a molecular weight of 679.93 g/mol, XLogP of 13.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,4-tetradeuterio-9-[9-[3-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzothiophen-1-yl]carbazol-3-yl]carbazole is sourced from PubChem (CID 170517831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).