3-[9-(3,5-diphenylphenyl)carbazol-3-yl]-9-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]carbazole

C60H38N2O — CID 177077281

About 3-[9-(3,5-diphenylphenyl)carbazol-3-yl]-9-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]carbazole

3-[9-(3,5-diphenylphenyl)carbazol-3-yl]-9-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]carbazole (PubChem CID 177077281) has the molecular formula C60H38N2O and a molecular weight of 808.01 g/mol. Its IUPAC name is 3-[9-(3,5-diphenylphenyl)carbazol-3-yl]-9-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]carbazole.

Molecular Properties

• Compound Name: 3-[9-(3,5-diphenylphenyl)carbazol-3-yl]-9-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]carbazole
• PubChem CID: 177077281
• Molecular Formula: C60H38N2O
• Molecular Weight: 808.01 g/mol
• Exact Mass: 807.33
• IUPAC Name: 3-[9-(3,5-diphenylphenyl)carbazol-3-yl]-9-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]carbazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2cccc3oc4cc(-n5c6ccccc6c6cc(-c7ccc8c(c7)c7ccccc7n8-c7cc(-c8ccccc8)cc(-c8ccccc8)c7)ccc65)ccc4c23)c([2H])c1[2H]
• InChI: InChI=1S/C60H38N2O/c1-4-15-39(16-5-1)44-33-45(40-17-6-2-7-18-40)35-47(34-44)62-55-25-13-11-22-50(55)53-37-43(28-32-57(53)62)42-27-31-56-52(36-42)49-21-10-12-24-54(49)61(56)46-29-30-51-59(38-46)63-58-26-14-23-48(60(51)58)41-19-8-3-9-20-41/h1-38H/i3D,8D,9D,19D,20D
• InChIKey: ACSOSRIQMDKQPI-OZXYZGDUSA-N
• XLogP: 16.45
• TPSA: 23.00 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	808.01
LogP ≤ 5	16.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[9-(3,5-diphenylphenyl)carbazol-3-yl]-9-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]carbazole?

The IUPAC name of 3-[9-(3,5-diphenylphenyl)carbazol-3-yl]-9-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]carbazole (CID 177077281) is 3-[9-(3,5-diphenylphenyl)carbazol-3-yl]-9-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]carbazole.

What is the SMILES notation for 3-[9-(3,5-diphenylphenyl)carbazol-3-yl]-9-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]carbazole?

The canonical SMILES for 3-[9-(3,5-diphenylphenyl)carbazol-3-yl]-9-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]carbazole is [2H]c1c([2H])c([2H])c(-c2cccc3oc4cc(-n5c6ccccc6c6cc(-c7ccc8c(c7)c7ccccc7n8-c7cc(-c8ccccc8)cc(-c8ccccc8)c7)ccc65)ccc4c23)c([2H])c1[2H].

What is the InChIKey of 3-[9-(3,5-diphenylphenyl)carbazol-3-yl]-9-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]carbazole?

The InChIKey is ACSOSRIQMDKQPI-OZXYZGDUSA-N. The full InChI is InChI=1S/C60H38N2O/c1-4-15-39(16-5-1)44-33-45(40-17-6-2-7-18-40)35-47(34-44)62-55-25-13-11-22-50(55)53-37-43(28-32-57(53)62)42-27-31-56-52(36-42)49-21-10-12-24-54(49)61(56)46-29-30-51-59(38-46)63-58-26-14-23-48(60(51)58)41-19-8-3-9-20-41/h1-38H/i3D,8D,9D,19D,20D.

What are the key properties of 3-[9-(3,5-diphenylphenyl)carbazol-3-yl]-9-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]carbazole?

3-[9-(3,5-diphenylphenyl)carbazol-3-yl]-9-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]carbazole has a molecular weight of 808.01 g/mol, XLogP of 16.45, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9-(3,5-diphenylphenyl)carbazol-3-yl]-9-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]carbazole is sourced from PubChem (CID 177077281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).