N-(4-dibenzothiophen-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-4-(9-phenylfluoren-9-yl)dibenzofuran-2-amine

C64H43NOS — CID 169022287

About N-(4-dibenzothiophen-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-4-(9-phenylfluoren-9-yl)dibenzofuran-2-amine

N-(4-dibenzothiophen-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-4-(9-phenylfluoren-9-yl)dibenzofuran-2-amine (PubChem CID 169022287) has the molecular formula C64H43NOS and a molecular weight of 874.12 g/mol. Its IUPAC name is N-(4-dibenzothiophen-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-4-(9-phenylfluoren-9-yl)dibenzofuran-2-amine.

Molecular Properties

• Compound Name: N-(4-dibenzothiophen-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-4-(9-phenylfluoren-9-yl)dibenzofuran-2-amine
• PubChem CID: 169022287
• Molecular Formula: C64H43NOS
• Molecular Weight: 874.12 g/mol
• Exact Mass: 873.31
• IUPAC Name: N-(4-dibenzothiophen-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-4-(9-phenylfluoren-9-yl)dibenzofuran-2-amine
• SMILES: CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4cccc5c4sc4ccccc45)cc3)c3cc(C4(c5ccccc5)c5ccccc5-c5ccccc54)c4oc5ccccc5c4c3)cc21
• InChI: InChI=1S/C64H43NOS/c1-63(2)54-26-11-6-19-46(54)49-36-35-43(38-57(49)63)65(42-33-31-40(32-34-42)45-24-16-25-52-51-23-10-15-30-60(51)67-62(45)52)44-37-53-50-22-9-14-29-59(50)66-61(53)58(39-44)64(41-17-4-3-5-18-41)55-27-12-7-20-47(55)48-21-8-13-28-56(48)64/h3-39H,1-2H3
• InChIKey: JHRRLZIQCFVQMX-UHFFFAOYSA-N
• XLogP: 17.76
• TPSA: 16.38 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	874.12
LogP ≤ 5	17.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-(4-dibenzothiophen-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-4-(9-phenylfluoren-9-yl)dibenzofuran-2-amine?

The IUPAC name of N-(4-dibenzothiophen-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-4-(9-phenylfluoren-9-yl)dibenzofuran-2-amine (CID 169022287) is N-(4-dibenzothiophen-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-4-(9-phenylfluoren-9-yl)dibenzofuran-2-amine.

What is the SMILES notation for N-(4-dibenzothiophen-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-4-(9-phenylfluoren-9-yl)dibenzofuran-2-amine?

The canonical SMILES for N-(4-dibenzothiophen-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-4-(9-phenylfluoren-9-yl)dibenzofuran-2-amine is CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4cccc5c4sc4ccccc45)cc3)c3cc(C4(c5ccccc5)c5ccccc5-c5ccccc54)c4oc5ccccc5c4c3)cc21.

What is the InChIKey of N-(4-dibenzothiophen-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-4-(9-phenylfluoren-9-yl)dibenzofuran-2-amine?

The InChIKey is JHRRLZIQCFVQMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H43NOS/c1-63(2)54-26-11-6-19-46(54)49-36-35-43(38-57(49)63)65(42-33-31-40(32-34-42)45-24-16-25-52-51-23-10-15-30-60(51)67-62(45)52)44-37-53-50-22-9-14-29-59(50)66-61(53)58(39-44)64(41-17-4-3-5-18-41)55-27-12-7-20-47(55)48-21-8-13-28-56(48)64/h3-39H,1-2H3.

What are the key properties of N-(4-dibenzothiophen-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-4-(9-phenylfluoren-9-yl)dibenzofuran-2-amine?

N-(4-dibenzothiophen-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-4-(9-phenylfluoren-9-yl)dibenzofuran-2-amine has a molecular weight of 874.12 g/mol, XLogP of 17.76, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-dibenzothiophen-4-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-4-(9-phenylfluoren-9-yl)dibenzofuran-2-amine is sourced from PubChem (CID 169022287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).