1-N-dibenzofuran-1-yl-3-N-naphtho[3,2-b][1]benzothiol-11-yl-1-N,3-N,8-N,8-N-tetraphenyldibenzothiophene-1,3,8-triamine

C64H41N3OS2 — CID 155172737

About 1-N-dibenzofuran-1-yl-3-N-naphtho[3,2-b][1]benzothiol-11-yl-1-N,3-N,8-N,8-N-tetraphenyldibenzothiophene-1,3,8-triamine

1-N-dibenzofuran-1-yl-3-N-naphtho[3,2-b][1]benzothiol-11-yl-1-N,3-N,8-N,8-N-tetraphenyldibenzothiophene-1,3,8-triamine (PubChem CID 155172737) has the molecular formula C64H41N3OS2 and a molecular weight of 932.19 g/mol. Its IUPAC name is 1-N-dibenzofuran-1-yl-3-N-naphtho[3,2-b][1]benzothiol-11-yl-1-N,3-N,8-N,8-N-tetraphenyldibenzothiophene-1,3,8-triamine.

Molecular Properties

• Compound Name: 1-N-dibenzofuran-1-yl-3-N-naphtho[3,2-b][1]benzothiol-11-yl-1-N,3-N,8-N,8-N-tetraphenyldibenzothiophene-1,3,8-triamine
• PubChem CID: 155172737
• Molecular Formula: C64H41N3OS2
• Molecular Weight: 932.19 g/mol
• Exact Mass: 931.27
• IUPAC Name: 1-N-dibenzofuran-1-yl-3-N-naphtho[3,2-b][1]benzothiol-11-yl-1-N,3-N,8-N,8-N-tetraphenyldibenzothiophene-1,3,8-triamine
• SMILES: c1ccc(N(c2ccccc2)c2ccc3sc4cc(N(c5ccccc5)c5c6ccccc6cc6sc7ccccc7c56)cc(N(c5ccccc5)c5cccc6oc7ccccc7c56)c4c3c2)cc1
• InChI: InChI=1S/C64H41N3OS2/c1-5-21-43(22-6-1)65(44-23-7-2-8-24-44)47-36-37-58-52(39-47)62-54(67(46-27-11-4-12-28-46)53-32-19-34-56-61(53)50-30-15-17-33-55(50)68-56)40-48(41-60(62)70-58)66(45-25-9-3-10-26-45)64-49-29-14-13-20-42(49)38-59-63(64)51-31-16-18-35-57(51)69-59/h1-41H
• InChIKey: FTZDLRVHKBQQEL-UHFFFAOYSA-N
• XLogP: 19.88
• TPSA: 22.86 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	932.19
LogP ≤ 5	19.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-N-dibenzofuran-1-yl-3-N-naphtho[3,2-b][1]benzothiol-11-yl-1-N,3-N,8-N,8-N-tetraphenyldibenzothiophene-1,3,8-triamine?

The IUPAC name of 1-N-dibenzofuran-1-yl-3-N-naphtho[3,2-b][1]benzothiol-11-yl-1-N,3-N,8-N,8-N-tetraphenyldibenzothiophene-1,3,8-triamine (CID 155172737) is 1-N-dibenzofuran-1-yl-3-N-naphtho[3,2-b][1]benzothiol-11-yl-1-N,3-N,8-N,8-N-tetraphenyldibenzothiophene-1,3,8-triamine.

What is the SMILES notation for 1-N-dibenzofuran-1-yl-3-N-naphtho[3,2-b][1]benzothiol-11-yl-1-N,3-N,8-N,8-N-tetraphenyldibenzothiophene-1,3,8-triamine?

The canonical SMILES for 1-N-dibenzofuran-1-yl-3-N-naphtho[3,2-b][1]benzothiol-11-yl-1-N,3-N,8-N,8-N-tetraphenyldibenzothiophene-1,3,8-triamine is c1ccc(N(c2ccccc2)c2ccc3sc4cc(N(c5ccccc5)c5c6ccccc6cc6sc7ccccc7c56)cc(N(c5ccccc5)c5cccc6oc7ccccc7c56)c4c3c2)cc1.

What is the InChIKey of 1-N-dibenzofuran-1-yl-3-N-naphtho[3,2-b][1]benzothiol-11-yl-1-N,3-N,8-N,8-N-tetraphenyldibenzothiophene-1,3,8-triamine?

The InChIKey is FTZDLRVHKBQQEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H41N3OS2/c1-5-21-43(22-6-1)65(44-23-7-2-8-24-44)47-36-37-58-52(39-47)62-54(67(46-27-11-4-12-28-46)53-32-19-34-56-61(53)50-30-15-17-33-55(50)68-56)40-48(41-60(62)70-58)66(45-25-9-3-10-26-45)64-49-29-14-13-20-42(49)38-59-63(64)51-31-16-18-35-57(51)69-59/h1-41H.

What are the key properties of 1-N-dibenzofuran-1-yl-3-N-naphtho[3,2-b][1]benzothiol-11-yl-1-N,3-N,8-N,8-N-tetraphenyldibenzothiophene-1,3,8-triamine?

1-N-dibenzofuran-1-yl-3-N-naphtho[3,2-b][1]benzothiol-11-yl-1-N,3-N,8-N,8-N-tetraphenyldibenzothiophene-1,3,8-triamine has a molecular weight of 932.19 g/mol, XLogP of 19.88, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-dibenzofuran-1-yl-3-N-naphtho[3,2-b][1]benzothiol-11-yl-1-N,3-N,8-N,8-N-tetraphenyldibenzothiophene-1,3,8-triamine is sourced from PubChem (CID 155172737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).