3-bromo-1,2,4,5,6,7,8-heptadeuterio-9-[1,2,4,5,6,7,8-heptadeuterio-9-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]carbazol-3-yl]carbazole

C36H23BrN2 — CID 170517677

About 3-bromo-1,2,4,5,6,7,8-heptadeuterio-9-[1,2,4,5,6,7,8-heptadeuterio-9-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]carbazol-3-yl]carbazole

3-bromo-1,2,4,5,6,7,8-heptadeuterio-9-[1,2,4,5,6,7,8-heptadeuterio-9-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]carbazol-3-yl]carbazole (PubChem CID 170517677) has the molecular formula C36H23BrN2 and a molecular weight of 582.61 g/mol. Its IUPAC name is 3-bromo-1,2,4,5,6,7,8-heptadeuterio-9-[1,2,4,5,6,7,8-heptadeuterio-9-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]carbazol-3-yl]carbazole.

Molecular Properties

• Compound Name: 3-bromo-1,2,4,5,6,7,8-heptadeuterio-9-[1,2,4,5,6,7,8-heptadeuterio-9-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]carbazol-3-yl]carbazole
• PubChem CID: 170517677
• Molecular Formula: C36H23BrN2
• Molecular Weight: 582.61 g/mol
• Exact Mass: 581.22
• IUPAC Name: 3-bromo-1,2,4,5,6,7,8-heptadeuterio-9-[1,2,4,5,6,7,8-heptadeuterio-9-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]carbazol-3-yl]carbazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2cccc(-n3c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c(-n5c6c([2H])c([2H])c([2H])c([2H])c6c6c([2H])c(Br)c([2H])c([2H])c65)c([2H])c([2H])c43)c2)c([2H])c1[2H]
• InChI: InChI=1S/C36H23BrN2/c37-26-17-19-35-31(22-26)29-13-4-6-15-33(29)39(35)28-18-20-36-32(23-28)30-14-5-7-16-34(30)38(36)27-12-8-11-25(21-27)24-9-2-1-3-10-24/h1-23H/i1D,2D,3D,4D,5D,6D,7D,9D,10D,13D,14D,15D,16D,17D,18D,19D,20D,22D,23D
• InChIKey: PKLDCBQGSKQZAV-UGSRQRLQSA-N
• XLogP: 10.31
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.61
LogP ≤ 5	10.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1,2,4,5,6,7,8-heptadeuterio-9-[1,2,4,5,6,7,8-heptadeuterio-9-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]carbazol-3-yl]carbazole?

The IUPAC name of 3-bromo-1,2,4,5,6,7,8-heptadeuterio-9-[1,2,4,5,6,7,8-heptadeuterio-9-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]carbazol-3-yl]carbazole (CID 170517677) is 3-bromo-1,2,4,5,6,7,8-heptadeuterio-9-[1,2,4,5,6,7,8-heptadeuterio-9-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]carbazol-3-yl]carbazole.

What is the SMILES notation for 3-bromo-1,2,4,5,6,7,8-heptadeuterio-9-[1,2,4,5,6,7,8-heptadeuterio-9-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]carbazol-3-yl]carbazole?

The canonical SMILES for 3-bromo-1,2,4,5,6,7,8-heptadeuterio-9-[1,2,4,5,6,7,8-heptadeuterio-9-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]carbazol-3-yl]carbazole is [2H]c1c([2H])c([2H])c(-c2cccc(-n3c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c(-n5c6c([2H])c([2H])c([2H])c([2H])c6c6c([2H])c(Br)c([2H])c([2H])c65)c([2H])c([2H])c43)c2)c([2H])c1[2H].

What is the InChIKey of 3-bromo-1,2,4,5,6,7,8-heptadeuterio-9-[1,2,4,5,6,7,8-heptadeuterio-9-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]carbazol-3-yl]carbazole?

The InChIKey is PKLDCBQGSKQZAV-UGSRQRLQSA-N. The full InChI is InChI=1S/C36H23BrN2/c37-26-17-19-35-31(22-26)29-13-4-6-15-33(29)39(35)28-18-20-36-32(23-28)30-14-5-7-16-34(30)38(36)27-12-8-11-25(21-27)24-9-2-1-3-10-24/h1-23H/i1D,2D,3D,4D,5D,6D,7D,9D,10D,13D,14D,15D,16D,17D,18D,19D,20D,22D,23D.

What are the key properties of 3-bromo-1,2,4,5,6,7,8-heptadeuterio-9-[1,2,4,5,6,7,8-heptadeuterio-9-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]carbazol-3-yl]carbazole?

3-bromo-1,2,4,5,6,7,8-heptadeuterio-9-[1,2,4,5,6,7,8-heptadeuterio-9-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]carbazol-3-yl]carbazole has a molecular weight of 582.61 g/mol, XLogP of 10.31, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-1,2,4,5,6,7,8-heptadeuterio-9-[1,2,4,5,6,7,8-heptadeuterio-9-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]carbazol-3-yl]carbazole is sourced from PubChem (CID 170517677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).