9-dibenzofuran-2-yl-9-(2,3,4,5,6-pentadeuteriophenyl)-3-N,6-N,6-N-triphenyl-3-N-(4-phenylphenyl)fluorene-3,6-diamine

C61H42N2O — CID 156687617

About 9-dibenzofuran-2-yl-9-(2,3,4,5,6-pentadeuteriophenyl)-3-N,6-N,6-N-triphenyl-3-N-(4-phenylphenyl)fluorene-3,6-diamine

9-dibenzofuran-2-yl-9-(2,3,4,5,6-pentadeuteriophenyl)-3-N,6-N,6-N-triphenyl-3-N-(4-phenylphenyl)fluorene-3,6-diamine (PubChem CID 156687617) has the molecular formula C61H42N2O and a molecular weight of 824.05 g/mol. Its IUPAC name is 9-dibenzofuran-2-yl-9-(2,3,4,5,6-pentadeuteriophenyl)-3-N,6-N,6-N-triphenyl-3-N-(4-phenylphenyl)fluorene-3,6-diamine.

Molecular Properties

• Compound Name: 9-dibenzofuran-2-yl-9-(2,3,4,5,6-pentadeuteriophenyl)-3-N,6-N,6-N-triphenyl-3-N-(4-phenylphenyl)fluorene-3,6-diamine
• PubChem CID: 156687617
• Molecular Formula: C61H42N2O
• Molecular Weight: 824.05 g/mol
• Exact Mass: 823.36
• IUPAC Name: 9-dibenzofuran-2-yl-9-(2,3,4,5,6-pentadeuteriophenyl)-3-N,6-N,6-N-triphenyl-3-N-(4-phenylphenyl)fluorene-3,6-diamine
• SMILES: [2H]c1c([2H])c([2H])c(C2(c3ccc4oc5ccccc5c4c3)c3ccc(N(c4ccccc4)c4ccccc4)cc3-c3cc(N(c4ccccc4)c4ccc(-c5ccccc5)cc4)ccc32)c([2H])c1[2H]
• InChI: InChI=1S/C61H42N2O/c1-6-18-43(19-7-1)44-30-33-50(34-31-44)63(49-26-14-5-15-27-49)52-36-38-58-55(42-52)54-41-51(62(47-22-10-3-11-23-47)48-24-12-4-13-25-48)35-37-57(54)61(58,45-20-8-2-9-21-45)46-32-39-60-56(40-46)53-28-16-17-29-59(53)64-60/h1-42H/i2D,8D,9D,20D,21D
• InChIKey: RAUWKLRUIYZUND-IVZNSAAQSA-N
• XLogP: 16.56
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	824.05
LogP ≤ 5	16.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 9-dibenzofuran-2-yl-9-(2,3,4,5,6-pentadeuteriophenyl)-3-N,6-N,6-N-triphenyl-3-N-(4-phenylphenyl)fluorene-3,6-diamine?

The IUPAC name of 9-dibenzofuran-2-yl-9-(2,3,4,5,6-pentadeuteriophenyl)-3-N,6-N,6-N-triphenyl-3-N-(4-phenylphenyl)fluorene-3,6-diamine (CID 156687617) is 9-dibenzofuran-2-yl-9-(2,3,4,5,6-pentadeuteriophenyl)-3-N,6-N,6-N-triphenyl-3-N-(4-phenylphenyl)fluorene-3,6-diamine.

What is the SMILES notation for 9-dibenzofuran-2-yl-9-(2,3,4,5,6-pentadeuteriophenyl)-3-N,6-N,6-N-triphenyl-3-N-(4-phenylphenyl)fluorene-3,6-diamine?

The canonical SMILES for 9-dibenzofuran-2-yl-9-(2,3,4,5,6-pentadeuteriophenyl)-3-N,6-N,6-N-triphenyl-3-N-(4-phenylphenyl)fluorene-3,6-diamine is [2H]c1c([2H])c([2H])c(C2(c3ccc4oc5ccccc5c4c3)c3ccc(N(c4ccccc4)c4ccccc4)cc3-c3cc(N(c4ccccc4)c4ccc(-c5ccccc5)cc4)ccc32)c([2H])c1[2H].

What is the InChIKey of 9-dibenzofuran-2-yl-9-(2,3,4,5,6-pentadeuteriophenyl)-3-N,6-N,6-N-triphenyl-3-N-(4-phenylphenyl)fluorene-3,6-diamine?

The InChIKey is RAUWKLRUIYZUND-IVZNSAAQSA-N. The full InChI is InChI=1S/C61H42N2O/c1-6-18-43(19-7-1)44-30-33-50(34-31-44)63(49-26-14-5-15-27-49)52-36-38-58-55(42-52)54-41-51(62(47-22-10-3-11-23-47)48-24-12-4-13-25-48)35-37-57(54)61(58,45-20-8-2-9-21-45)46-32-39-60-56(40-46)53-28-16-17-29-59(53)64-60/h1-42H/i2D,8D,9D,20D,21D.

What are the key properties of 9-dibenzofuran-2-yl-9-(2,3,4,5,6-pentadeuteriophenyl)-3-N,6-N,6-N-triphenyl-3-N-(4-phenylphenyl)fluorene-3,6-diamine?

9-dibenzofuran-2-yl-9-(2,3,4,5,6-pentadeuteriophenyl)-3-N,6-N,6-N-triphenyl-3-N-(4-phenylphenyl)fluorene-3,6-diamine has a molecular weight of 824.05 g/mol, XLogP of 16.56, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-dibenzofuran-2-yl-9-(2,3,4,5,6-pentadeuteriophenyl)-3-N,6-N,6-N-triphenyl-3-N-(4-phenylphenyl)fluorene-3,6-diamine is sourced from PubChem (CID 156687617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).