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

C48H31N3 — CID 170517742

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

1,2,3,4,5,6,7,8-octadeuterio-9-[9-[1,2,4,5,6,7,8-heptadeuterio-9-[3-(2,6-dideuteriophenyl)phenyl]carbazol-3-yl]carbazol-3-yl]carbazole (PubChem CID 170517742) has the molecular formula C48H31N3 and a molecular weight of 666.90 g/mol. Its IUPAC name is 1,2,3,4,5,6,7,8-octadeuterio-9-[9-[1,2,4,5,6,7,8-heptadeuterio-9-[3-(2,6-dideuteriophenyl)phenyl]carbazol-3-yl]carbazol-3-yl]carbazole.

Molecular Properties

• Compound Name: 1,2,3,4,5,6,7,8-octadeuterio-9-[9-[1,2,4,5,6,7,8-heptadeuterio-9-[3-(2,6-dideuteriophenyl)phenyl]carbazol-3-yl]carbazol-3-yl]carbazole
• PubChem CID: 170517742
• Molecular Formula: C48H31N3
• Molecular Weight: 666.90 g/mol
• Exact Mass: 666.36
• IUPAC Name: 1,2,3,4,5,6,7,8-octadeuterio-9-[9-[1,2,4,5,6,7,8-heptadeuterio-9-[3-(2,6-dideuteriophenyl)phenyl]carbazol-3-yl]carbazol-3-yl]carbazole
• SMILES: [2H]c1cccc([2H])c1-c1cccc(-n2c3c([2H])c([2H])c([2H])c([2H])c3c3c([2H])c(-n4c5ccccc5c5cc(-n6c7c([2H])c([2H])c([2H])c([2H])c7c7c([2H])c([2H])c([2H])c([2H])c76)ccc54)c([2H])c([2H])c32)c1
• InChI: InChI=1S/C48H31N3/c1-2-13-32(14-3-1)33-15-12-16-34(29-33)49-45-23-10-6-19-39(45)41-31-36(26-27-47(41)49)51-46-24-11-7-20-40(46)42-30-35(25-28-48(42)51)50-43-21-8-4-17-37(43)38-18-5-9-22-44(38)50/h1-31H/i4D,5D,6D,8D,9D,10D,13D,14D,17D,18D,19D,21D,22D,23D,26D,27D,31D
• InChIKey: YNXNIENBLLDSRE-YTGCDCLLSA-N
• XLogP: 12.64
• TPSA: 14.79 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.90
LogP ≤ 5	12.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 1,2,3,4,5,6,7,8-octadeuterio-9-[9-[1,2,4,5,6,7,8-heptadeuterio-9-[3-(2,6-dideuteriophenyl)phenyl]carbazol-3-yl]carbazol-3-yl]carbazole (CID 170517742) is 1,2,3,4,5,6,7,8-octadeuterio-9-[9-[1,2,4,5,6,7,8-heptadeuterio-9-[3-(2,6-dideuteriophenyl)phenyl]carbazol-3-yl]carbazol-3-yl]carbazole.

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

The canonical SMILES for 1,2,3,4,5,6,7,8-octadeuterio-9-[9-[1,2,4,5,6,7,8-heptadeuterio-9-[3-(2,6-dideuteriophenyl)phenyl]carbazol-3-yl]carbazol-3-yl]carbazole is [2H]c1cccc([2H])c1-c1cccc(-n2c3c([2H])c([2H])c([2H])c([2H])c3c3c([2H])c(-n4c5ccccc5c5cc(-n6c7c([2H])c([2H])c([2H])c([2H])c7c7c([2H])c([2H])c([2H])c([2H])c76)ccc54)c([2H])c([2H])c32)c1.

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

The InChIKey is YNXNIENBLLDSRE-YTGCDCLLSA-N. The full InChI is InChI=1S/C48H31N3/c1-2-13-32(14-3-1)33-15-12-16-34(29-33)49-45-23-10-6-19-39(45)41-31-36(26-27-47(41)49)51-46-24-11-7-20-40(46)42-30-35(25-28-48(42)51)50-43-21-8-4-17-37(43)38-18-5-9-22-44(38)50/h1-31H/i4D,5D,6D,8D,9D,10D,13D,14D,17D,18D,19D,21D,22D,23D,26D,27D,31D.

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

1,2,3,4,5,6,7,8-octadeuterio-9-[9-[1,2,4,5,6,7,8-heptadeuterio-9-[3-(2,6-dideuteriophenyl)phenyl]carbazol-3-yl]carbazol-3-yl]carbazole has a molecular weight of 666.90 g/mol, XLogP of 12.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,4,5,6,7,8-octadeuterio-9-[9-[1,2,4,5,6,7,8-heptadeuterio-9-[3-(2,6-dideuteriophenyl)phenyl]carbazol-3-yl]carbazol-3-yl]carbazole is sourced from PubChem (CID 170517742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).