4-N-(9-methyldibenzothiophen-3-yl)-1-N-phenyl-4-N-(1-phenylnaphthalen-2-yl)-1-N-(4-phenylphenyl)benzene-1,4-diamine

C₅₃H₃₈N₂S — CID 177098553

About 4-N-(9-methyldibenzothiophen-3-yl)-1-N-phenyl-4-N-(1-phenylnaphthalen-2-yl)-1-N-(4-phenylphenyl)benzene-1,4-diamine

4-N-(9-methyldibenzothiophen-3-yl)-1-N-phenyl-4-N-(1-phenylnaphthalen-2-yl)-1-N-(4-phenylphenyl)benzene-1,4-diamine (PubChem CID 177098553) has the molecular formula C₅₃H₃₈N₂S and a molecular weight of 734.97 g/mol. Its IUPAC name is 4-N-(9-methyldibenzothiophen-3-yl)-1-N-phenyl-4-N-(1-phenylnaphthalen-2-yl)-1-N-(4-phenylphenyl)benzene-1,4-diamine.

Molecular Properties

• Compound Name: 4-N-(9-methyldibenzothiophen-3-yl)-1-N-phenyl-4-N-(1-phenylnaphthalen-2-yl)-1-N-(4-phenylphenyl)benzene-1,4-diamine
• PubChem CID: 177098553
• Molecular Formula: C₅₃H₃₈N₂S
• Molecular Weight: 734.97 g/mol
• Exact Mass: 734.28
• IUPAC Name: 4-N-(9-methyldibenzothiophen-3-yl)-1-N-phenyl-4-N-(1-phenylnaphthalen-2-yl)-1-N-(4-phenylphenyl)benzene-1,4-diamine
• SMILES: Cc1cccc2sc3cc(N(c4ccc(N(c5ccccc5)c5ccc(-c6ccccc6)cc5)cc4)c4ccc5ccccc5c4-c4ccccc4)ccc3c12
• InChI: InChI=1S/C53H38N2S/c1-37-14-13-23-50-52(37)48-34-33-46(36-51(48)56-50)55(49-35-26-40-17-11-12-22-47(40)53(49)41-18-7-3-8-19-41)45-31-29-44(30-32-45)54(42-20-9-4-10-21-42)43-27-24-39(25-28-43)38-15-5-2-6-16-38/h2-36H,1H3
• InChIKey: RJXBWYXQWGUYER-UHFFFAOYSA-N
• XLogP: 15.79
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.97
LogP ≤ 5	15.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-N-(9-methyldibenzothiophen-3-yl)-1-N-phenyl-4-N-(1-phenylnaphthalen-2-yl)-1-N-(4-phenylphenyl)benzene-1,4-diamine?

The IUPAC name of 4-N-(9-methyldibenzothiophen-3-yl)-1-N-phenyl-4-N-(1-phenylnaphthalen-2-yl)-1-N-(4-phenylphenyl)benzene-1,4-diamine (CID 177098553) is 4-N-(9-methyldibenzothiophen-3-yl)-1-N-phenyl-4-N-(1-phenylnaphthalen-2-yl)-1-N-(4-phenylphenyl)benzene-1,4-diamine.

What is the SMILES notation for 4-N-(9-methyldibenzothiophen-3-yl)-1-N-phenyl-4-N-(1-phenylnaphthalen-2-yl)-1-N-(4-phenylphenyl)benzene-1,4-diamine?

The canonical SMILES for 4-N-(9-methyldibenzothiophen-3-yl)-1-N-phenyl-4-N-(1-phenylnaphthalen-2-yl)-1-N-(4-phenylphenyl)benzene-1,4-diamine is Cc1cccc2sc3cc(N(c4ccc(N(c5ccccc5)c5ccc(-c6ccccc6)cc5)cc4)c4ccc5ccccc5c4-c4ccccc4)ccc3c12.

What is the InChIKey of 4-N-(9-methyldibenzothiophen-3-yl)-1-N-phenyl-4-N-(1-phenylnaphthalen-2-yl)-1-N-(4-phenylphenyl)benzene-1,4-diamine?

The InChIKey is RJXBWYXQWGUYER-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H38N2S/c1-37-14-13-23-50-52(37)48-34-33-46(36-51(48)56-50)55(49-35-26-40-17-11-12-22-47(40)53(49)41-18-7-3-8-19-41)45-31-29-44(30-32-45)54(42-20-9-4-10-21-42)43-27-24-39(25-28-43)38-15-5-2-6-16-38/h2-36H,1H3.

What are the key properties of 4-N-(9-methyldibenzothiophen-3-yl)-1-N-phenyl-4-N-(1-phenylnaphthalen-2-yl)-1-N-(4-phenylphenyl)benzene-1,4-diamine?

4-N-(9-methyldibenzothiophen-3-yl)-1-N-phenyl-4-N-(1-phenylnaphthalen-2-yl)-1-N-(4-phenylphenyl)benzene-1,4-diamine has a molecular weight of 734.97 g/mol, XLogP of 15.79, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(9-methyldibenzothiophen-3-yl)-1-N-phenyl-4-N-(1-phenylnaphthalen-2-yl)-1-N-(4-phenylphenyl)benzene-1,4-diamine is sourced from PubChem (CID 177098553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 177098553 — identifiers, structure, computed properties (public domain)

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