5-(3-dibenzofuran-2-yl-5-dibenzothiophen-2-ylphenyl)-1-N,1-N,3-N,3-N-tetrakis(4-phenylphenyl)benzene-1,3-diamine

C84H56N2OS — CID 121383373

About 5-(3-dibenzofuran-2-yl-5-dibenzothiophen-2-ylphenyl)-1-N,1-N,3-N,3-N-tetrakis(4-phenylphenyl)benzene-1,3-diamine

5-(3-dibenzofuran-2-yl-5-dibenzothiophen-2-ylphenyl)-1-N,1-N,3-N,3-N-tetrakis(4-phenylphenyl)benzene-1,3-diamine (PubChem CID 121383373) has the molecular formula C84H56N2OS and a molecular weight of 1141.45 g/mol. Its IUPAC name is 5-(3-dibenzofuran-2-yl-5-dibenzothiophen-2-ylphenyl)-1-N,1-N,3-N,3-N-tetrakis(4-phenylphenyl)benzene-1,3-diamine.

Molecular Properties

• Compound Name: 5-(3-dibenzofuran-2-yl-5-dibenzothiophen-2-ylphenyl)-1-N,1-N,3-N,3-N-tetrakis(4-phenylphenyl)benzene-1,3-diamine
• PubChem CID: 121383373
• Molecular Formula: C84H56N2OS
• Molecular Weight: 1141.45 g/mol
• Exact Mass: 1140.41
• IUPAC Name: 5-(3-dibenzofuran-2-yl-5-dibenzothiophen-2-ylphenyl)-1-N,1-N,3-N,3-N-tetrakis(4-phenylphenyl)benzene-1,3-diamine
• SMILES: c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3cc(-c4cc(-c5ccc6oc7ccccc7c6c5)cc(-c5ccc6sc7ccccc7c6c5)c4)cc(N(c4ccc(-c5ccccc5)cc4)c4ccc(-c5ccccc5)cc4)c3)cc2)cc1
• InChI: InChI=1S/C84H56N2OS/c1-5-17-57(18-6-1)61-29-39-71(40-30-61)85(72-41-31-62(32-42-72)58-19-7-2-8-20-58)75-52-70(53-76(56-75)86(73-43-33-63(34-44-73)59-21-9-3-10-22-59)74-45-35-64(36-46-74)60-23-11-4-12-24-60)69-50-67(65-37-47-82-79(54-65)77-25-13-15-27-81(77)87-82)49-68(51-69)66-38-48-84-80(55-66)78-26-14-16-28-83(78)88-84/h1-56H
• InChIKey: HIBFFSXVNLYBBM-UHFFFAOYSA-N
• XLogP: 24.56
• TPSA: 19.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1141.45
LogP ≤ 5	24.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-(3-dibenzofuran-2-yl-5-dibenzothiophen-2-ylphenyl)-1-N,1-N,3-N,3-N-tetrakis(4-phenylphenyl)benzene-1,3-diamine?

The IUPAC name of 5-(3-dibenzofuran-2-yl-5-dibenzothiophen-2-ylphenyl)-1-N,1-N,3-N,3-N-tetrakis(4-phenylphenyl)benzene-1,3-diamine (CID 121383373) is 5-(3-dibenzofuran-2-yl-5-dibenzothiophen-2-ylphenyl)-1-N,1-N,3-N,3-N-tetrakis(4-phenylphenyl)benzene-1,3-diamine.

What is the SMILES notation for 5-(3-dibenzofuran-2-yl-5-dibenzothiophen-2-ylphenyl)-1-N,1-N,3-N,3-N-tetrakis(4-phenylphenyl)benzene-1,3-diamine?

The canonical SMILES for 5-(3-dibenzofuran-2-yl-5-dibenzothiophen-2-ylphenyl)-1-N,1-N,3-N,3-N-tetrakis(4-phenylphenyl)benzene-1,3-diamine is c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3cc(-c4cc(-c5ccc6oc7ccccc7c6c5)cc(-c5ccc6sc7ccccc7c6c5)c4)cc(N(c4ccc(-c5ccccc5)cc4)c4ccc(-c5ccccc5)cc4)c3)cc2)cc1.

What is the InChIKey of 5-(3-dibenzofuran-2-yl-5-dibenzothiophen-2-ylphenyl)-1-N,1-N,3-N,3-N-tetrakis(4-phenylphenyl)benzene-1,3-diamine?

The InChIKey is HIBFFSXVNLYBBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H56N2OS/c1-5-17-57(18-6-1)61-29-39-71(40-30-61)85(72-41-31-62(32-42-72)58-19-7-2-8-20-58)75-52-70(53-76(56-75)86(73-43-33-63(34-44-73)59-21-9-3-10-22-59)74-45-35-64(36-46-74)60-23-11-4-12-24-60)69-50-67(65-37-47-82-79(54-65)77-25-13-15-27-81(77)87-82)49-68(51-69)66-38-48-84-80(55-66)78-26-14-16-28-83(78)88-84/h1-56H.

What are the key properties of 5-(3-dibenzofuran-2-yl-5-dibenzothiophen-2-ylphenyl)-1-N,1-N,3-N,3-N-tetrakis(4-phenylphenyl)benzene-1,3-diamine?

5-(3-dibenzofuran-2-yl-5-dibenzothiophen-2-ylphenyl)-1-N,1-N,3-N,3-N-tetrakis(4-phenylphenyl)benzene-1,3-diamine has a molecular weight of 1141.45 g/mol, XLogP of 24.56, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-dibenzofuran-2-yl-5-dibenzothiophen-2-ylphenyl)-1-N,1-N,3-N,3-N-tetrakis(4-phenylphenyl)benzene-1,3-diamine is sourced from PubChem (CID 121383373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).