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

C42H28N2 — CID 170518251

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

1,2,3,4,5,6,7,8-octadeuterio-9-[1,2,4,5,6,7,8-heptadeuterio-9-[3-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]carbazol-3-yl]carbazole (PubChem CID 170518251) has the molecular formula C42H28N2 and a molecular weight of 580.82 g/mol. Its IUPAC name is 1,2,3,4,5,6,7,8-octadeuterio-9-[1,2,4,5,6,7,8-heptadeuterio-9-[3-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]carbazol-3-yl]carbazole.

Molecular Properties

• Compound Name: 1,2,3,4,5,6,7,8-octadeuterio-9-[1,2,4,5,6,7,8-heptadeuterio-9-[3-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]carbazol-3-yl]carbazole
• PubChem CID: 170518251
• Molecular Formula: C42H28N2
• Molecular Weight: 580.82 g/mol
• Exact Mass: 580.35
• IUPAC Name: 1,2,3,4,5,6,7,8-octadeuterio-9-[1,2,4,5,6,7,8-heptadeuterio-9-[3-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]carbazol-3-yl]carbazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2cccc(-c3cccc(-n4c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c(-n6c7c([2H])c([2H])c([2H])c([2H])c7c7c([2H])c([2H])c([2H])c([2H])c76)c([2H])c([2H])c54)c3)c2)c([2H])c1[2H]
• InChI: InChI=1S/C42H28N2/c1-2-12-29(13-3-1)30-14-10-15-31(26-30)32-16-11-17-33(27-32)43-41-23-9-6-20-37(41)38-28-34(24-25-42(38)43)44-39-21-7-4-18-35(39)36-19-5-8-22-40(36)44/h1-28H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,12D,13D,18D,19D,20D,21D,22D,23D,24D,25D,28D
• InChIKey: YBWRXKCEEONKHW-IORXNZORSA-N
• XLogP: 11.21
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.82
LogP ≤ 5	11.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of 1,2,3,4,5,6,7,8-octadeuterio-9-[1,2,4,5,6,7,8-heptadeuterio-9-[3-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]carbazol-3-yl]carbazole (CID 170518251) is 1,2,3,4,5,6,7,8-octadeuterio-9-[1,2,4,5,6,7,8-heptadeuterio-9-[3-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]carbazol-3-yl]carbazole.

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

The canonical SMILES for 1,2,3,4,5,6,7,8-octadeuterio-9-[1,2,4,5,6,7,8-heptadeuterio-9-[3-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]carbazol-3-yl]carbazole is [2H]c1c([2H])c([2H])c(-c2cccc(-c3cccc(-n4c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c(-n6c7c([2H])c([2H])c([2H])c([2H])c7c7c([2H])c([2H])c([2H])c([2H])c76)c([2H])c([2H])c54)c3)c2)c([2H])c1[2H].

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

The InChIKey is YBWRXKCEEONKHW-IORXNZORSA-N. The full InChI is InChI=1S/C42H28N2/c1-2-12-29(13-3-1)30-14-10-15-31(26-30)32-16-11-17-33(27-32)43-41-23-9-6-20-37(41)38-28-34(24-25-42(38)43)44-39-21-7-4-18-35(39)36-19-5-8-22-40(36)44/h1-28H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,12D,13D,18D,19D,20D,21D,22D,23D,24D,25D,28D.

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

1,2,3,4,5,6,7,8-octadeuterio-9-[1,2,4,5,6,7,8-heptadeuterio-9-[3-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]carbazol-3-yl]carbazole has a molecular weight of 580.82 g/mol, XLogP of 11.21, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,4,5,6,7,8-octadeuterio-9-[1,2,4,5,6,7,8-heptadeuterio-9-[3-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]carbazol-3-yl]carbazole is sourced from PubChem (CID 170518251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).