5-[7-[dibenzofuran-2-yl(dibenzothiophen-2-yl)amino]dibenzofuran-2-yl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine

C66H43N3O2S — CID 146588601

About 5-[7-[dibenzofuran-2-yl(dibenzothiophen-2-yl)amino]dibenzofuran-2-yl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine

5-[7-[dibenzofuran-2-yl(dibenzothiophen-2-yl)amino]dibenzofuran-2-yl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine (PubChem CID 146588601) has the molecular formula C66H43N3O2S and a molecular weight of 942.16 g/mol. Its IUPAC name is 5-[7-[dibenzofuran-2-yl(dibenzothiophen-2-yl)amino]dibenzofuran-2-yl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine.

Molecular Properties

• Compound Name: 5-[7-[dibenzofuran-2-yl(dibenzothiophen-2-yl)amino]dibenzofuran-2-yl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine
• PubChem CID: 146588601
• Molecular Formula: C66H43N3O2S
• Molecular Weight: 942.16 g/mol
• Exact Mass: 941.31
• IUPAC Name: 5-[7-[dibenzofuran-2-yl(dibenzothiophen-2-yl)amino]dibenzofuran-2-yl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine
• SMILES: c1ccc(N(c2ccccc2)c2cc(-c3ccc4oc5cc(N(c6ccc7oc8ccccc8c7c6)c6ccc7sc8ccccc8c7c6)ccc5c4c3)cc(N(c3ccccc3)c3ccccc3)c2)cc1
• InChI: InChI=1S/C66H43N3O2S/c1-5-17-46(18-6-1)67(47-19-7-2-8-20-47)53-37-45(38-54(40-53)68(48-21-9-3-10-22-48)49-23-11-4-12-24-49)44-29-34-62-58(39-44)56-33-30-52(43-64(56)71-62)69(50-31-35-63-59(41-50)55-25-13-15-27-61(55)70-63)51-32-36-66-60(42-51)57-26-14-16-28-65(57)72-66/h1-43H
• InChIKey: NDNLXJVFGAFAOB-UHFFFAOYSA-N
• XLogP: 19.93
• TPSA: 36.00 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	942.16
LogP ≤ 5	19.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[7-[dibenzofuran-2-yl(dibenzothiophen-2-yl)amino]dibenzofuran-2-yl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine?

The IUPAC name of 5-[7-[dibenzofuran-2-yl(dibenzothiophen-2-yl)amino]dibenzofuran-2-yl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine (CID 146588601) is 5-[7-[dibenzofuran-2-yl(dibenzothiophen-2-yl)amino]dibenzofuran-2-yl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine.

What is the SMILES notation for 5-[7-[dibenzofuran-2-yl(dibenzothiophen-2-yl)amino]dibenzofuran-2-yl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine?

The canonical SMILES for 5-[7-[dibenzofuran-2-yl(dibenzothiophen-2-yl)amino]dibenzofuran-2-yl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine is c1ccc(N(c2ccccc2)c2cc(-c3ccc4oc5cc(N(c6ccc7oc8ccccc8c7c6)c6ccc7sc8ccccc8c7c6)ccc5c4c3)cc(N(c3ccccc3)c3ccccc3)c2)cc1.

What is the InChIKey of 5-[7-[dibenzofuran-2-yl(dibenzothiophen-2-yl)amino]dibenzofuran-2-yl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine?

The InChIKey is NDNLXJVFGAFAOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H43N3O2S/c1-5-17-46(18-6-1)67(47-19-7-2-8-20-47)53-37-45(38-54(40-53)68(48-21-9-3-10-22-48)49-23-11-4-12-24-49)44-29-34-62-58(39-44)56-33-30-52(43-64(56)71-62)69(50-31-35-63-59(41-50)55-25-13-15-27-61(55)70-63)51-32-36-66-60(42-51)57-26-14-16-28-65(57)72-66/h1-43H.

What are the key properties of 5-[7-[dibenzofuran-2-yl(dibenzothiophen-2-yl)amino]dibenzofuran-2-yl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine?

5-[7-[dibenzofuran-2-yl(dibenzothiophen-2-yl)amino]dibenzofuran-2-yl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine has a molecular weight of 942.16 g/mol, XLogP of 19.93, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[7-[dibenzofuran-2-yl(dibenzothiophen-2-yl)amino]dibenzofuran-2-yl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine is sourced from PubChem (CID 146588601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).