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

C42H28N2 — CID 171458260

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

1,2,3,4,5,6,7,8-octadeuterio-9-[9-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5-phenylcarbazol-3-yl]carbazole (PubChem CID 171458260) has the molecular formula C42H28N2 and a molecular weight of 573.78 g/mol. Its IUPAC name is 1,2,3,4,5,6,7,8-octadeuterio-9-[9-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5-phenylcarbazol-3-yl]carbazole.

Molecular Properties

• Compound Name: 1,2,3,4,5,6,7,8-octadeuterio-9-[9-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5-phenylcarbazol-3-yl]carbazole
• PubChem CID: 171458260
• Molecular Formula: C42H28N2
• Molecular Weight: 573.78 g/mol
• Exact Mass: 573.31
• IUPAC Name: 1,2,3,4,5,6,7,8-octadeuterio-9-[9-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5-phenylcarbazol-3-yl]carbazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2cccc(-n3c4ccc(-n5c6c([2H])c([2H])c([2H])c([2H])c6c6c([2H])c([2H])c([2H])c([2H])c65)cc4c4c(-c5ccccc5)cccc43)c2)c([2H])c1[2H]
• InChI: InChI=1S/C42H28N2/c1-3-13-29(14-4-1)31-17-11-18-32(27-31)44-40-26-25-33(43-38-22-9-7-19-35(38)36-20-8-10-23-39(36)43)28-37(40)42-34(21-12-24-41(42)44)30-15-5-2-6-16-30/h1-28H/i1D,3D,4D,7D,8D,9D,10D,13D,14D,19D,20D,22D,23D
• InChIKey: OYNHSEIMKKOXGX-UJFJZNSKSA-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	573.78
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-[9-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5-phenylcarbazol-3-yl]carbazole?

The IUPAC name of 1,2,3,4,5,6,7,8-octadeuterio-9-[9-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5-phenylcarbazol-3-yl]carbazole (CID 171458260) is 1,2,3,4,5,6,7,8-octadeuterio-9-[9-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5-phenylcarbazol-3-yl]carbazole.

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

The canonical SMILES for 1,2,3,4,5,6,7,8-octadeuterio-9-[9-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5-phenylcarbazol-3-yl]carbazole is [2H]c1c([2H])c([2H])c(-c2cccc(-n3c4ccc(-n5c6c([2H])c([2H])c([2H])c([2H])c6c6c([2H])c([2H])c([2H])c([2H])c65)cc4c4c(-c5ccccc5)cccc43)c2)c([2H])c1[2H].

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

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

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

1,2,3,4,5,6,7,8-octadeuterio-9-[9-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5-phenylcarbazol-3-yl]carbazole has a molecular weight of 573.78 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-[9-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5-phenylcarbazol-3-yl]carbazole is sourced from PubChem (CID 171458260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).