4-N-(4-dibenzoselenophen-2-ylphenyl)-1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]benzene-1,4-diamine

C54H39N3Se — CID 59245836

About 4-N-(4-dibenzoselenophen-2-ylphenyl)-1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]benzene-1,4-diamine

4-N-(4-dibenzoselenophen-2-ylphenyl)-1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]benzene-1,4-diamine (PubChem CID 59245836) has the molecular formula C54H39N3Se and a molecular weight of 808.89 g/mol. Its IUPAC name is 4-N-(4-dibenzoselenophen-2-ylphenyl)-1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]benzene-1,4-diamine.

Molecular Properties

• Compound Name: 4-N-(4-dibenzoselenophen-2-ylphenyl)-1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]benzene-1,4-diamine
• PubChem CID: 59245836
• Molecular Formula: C54H39N3Se
• Molecular Weight: 808.89 g/mol
• Exact Mass: 809.23
• IUPAC Name: 4-N-(4-dibenzoselenophen-2-ylphenyl)-1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]benzene-1,4-diamine
• SMILES: c1ccc(N(c2ccccc2)c2ccc(N(c3ccc(-c4ccc5[se]c6ccccc6c5c4)cc3)c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2)cc1
• InChI: InChI=1S/C54H39N3Se/c1-5-15-42(16-6-1)55(43-17-7-2-8-18-43)47-30-34-49(35-31-47)57(50-36-32-48(33-37-50)56(44-19-9-3-10-20-44)45-21-11-4-12-22-45)46-28-25-40(26-29-46)41-27-38-54-52(39-41)51-23-13-14-24-53(51)58-54/h1-39H
• InChIKey: QKWQSRWGRAOYLY-UHFFFAOYSA-N
• XLogP: 15.13
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	808.89
LogP ≤ 5	15.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-dibenzoselenophen-2-ylphenyl)-1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]benzene-1,4-diamine?

The IUPAC name of 4-N-(4-dibenzoselenophen-2-ylphenyl)-1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]benzene-1,4-diamine (CID 59245836) is 4-N-(4-dibenzoselenophen-2-ylphenyl)-1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]benzene-1,4-diamine.

What is the SMILES notation for 4-N-(4-dibenzoselenophen-2-ylphenyl)-1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]benzene-1,4-diamine?

The canonical SMILES for 4-N-(4-dibenzoselenophen-2-ylphenyl)-1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]benzene-1,4-diamine is c1ccc(N(c2ccccc2)c2ccc(N(c3ccc(-c4ccc5[se]c6ccccc6c5c4)cc3)c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2)cc1.

What is the InChIKey of 4-N-(4-dibenzoselenophen-2-ylphenyl)-1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]benzene-1,4-diamine?

The InChIKey is QKWQSRWGRAOYLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H39N3Se/c1-5-15-42(16-6-1)55(43-17-7-2-8-18-43)47-30-34-49(35-31-47)57(50-36-32-48(33-37-50)56(44-19-9-3-10-20-44)45-21-11-4-12-22-45)46-28-25-40(26-29-46)41-27-38-54-52(39-41)51-23-13-14-24-53(51)58-54/h1-39H.

What are the key properties of 4-N-(4-dibenzoselenophen-2-ylphenyl)-1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]benzene-1,4-diamine?

4-N-(4-dibenzoselenophen-2-ylphenyl)-1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]benzene-1,4-diamine has a molecular weight of 808.89 g/mol, XLogP of 15.13, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(4-dibenzoselenophen-2-ylphenyl)-1-N,1-N-diphenyl-4-N-[4-(N-phenylanilino)phenyl]benzene-1,4-diamine is sourced from PubChem (CID 59245836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).