N-[4-[6-(4-dibenzothiophen-2-ylphenyl)-9-triphenylen-2-ylcarbazol-3-yl]phenyl]-N,4-diphenylaniline

C72H46N2S — CID 89492158

About N-[4-[6-(4-dibenzothiophen-2-ylphenyl)-9-triphenylen-2-ylcarbazol-3-yl]phenyl]-N,4-diphenylaniline

N-[4-[6-(4-dibenzothiophen-2-ylphenyl)-9-triphenylen-2-ylcarbazol-3-yl]phenyl]-N,4-diphenylaniline (PubChem CID 89492158) has the molecular formula C72H46N2S and a molecular weight of 971.24 g/mol. Its IUPAC name is N-[4-[6-(4-dibenzothiophen-2-ylphenyl)-9-triphenylen-2-ylcarbazol-3-yl]phenyl]-N,4-diphenylaniline.

Molecular Properties

• Compound Name: N-[4-[6-(4-dibenzothiophen-2-ylphenyl)-9-triphenylen-2-ylcarbazol-3-yl]phenyl]-N,4-diphenylaniline
• PubChem CID: 89492158
• Molecular Formula: C72H46N2S
• Molecular Weight: 971.24 g/mol
• Exact Mass: 970.34
• IUPAC Name: N-[4-[6-(4-dibenzothiophen-2-ylphenyl)-9-triphenylen-2-ylcarbazol-3-yl]phenyl]-N,4-diphenylaniline
• SMILES: c1ccc(-c2ccc(N(c3ccccc3)c3ccc(-c4ccc5c(c4)c4cc(-c6ccc(-c7ccc8sc9ccccc9c8c7)cc6)ccc4n5-c4ccc5c6ccccc6c6ccccc6c5c4)cc3)cc2)cc1
• InChI: InChI=1S/C72H46N2S/c1-3-13-47(14-4-1)48-27-34-56(35-28-48)73(55-15-5-2-6-16-55)57-36-29-51(30-37-57)53-32-41-70-67(44-53)66-43-52(49-23-25-50(26-24-49)54-33-42-72-68(45-54)64-21-11-12-22-71(64)75-72)31-40-69(66)74(70)58-38-39-63-61-19-8-7-17-59(61)60-18-9-10-20-62(60)65(63)46-58/h1-46H
• InChIKey: VDLBJQBZJGJXJC-UHFFFAOYSA-N
• XLogP: 20.75
• TPSA: 8.17 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	971.24
LogP ≤ 5	20.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[6-(4-dibenzothiophen-2-ylphenyl)-9-triphenylen-2-ylcarbazol-3-yl]phenyl]-N,4-diphenylaniline?

The IUPAC name of N-[4-[6-(4-dibenzothiophen-2-ylphenyl)-9-triphenylen-2-ylcarbazol-3-yl]phenyl]-N,4-diphenylaniline (CID 89492158) is N-[4-[6-(4-dibenzothiophen-2-ylphenyl)-9-triphenylen-2-ylcarbazol-3-yl]phenyl]-N,4-diphenylaniline.

What is the SMILES notation for N-[4-[6-(4-dibenzothiophen-2-ylphenyl)-9-triphenylen-2-ylcarbazol-3-yl]phenyl]-N,4-diphenylaniline?

The canonical SMILES for N-[4-[6-(4-dibenzothiophen-2-ylphenyl)-9-triphenylen-2-ylcarbazol-3-yl]phenyl]-N,4-diphenylaniline is c1ccc(-c2ccc(N(c3ccccc3)c3ccc(-c4ccc5c(c4)c4cc(-c6ccc(-c7ccc8sc9ccccc9c8c7)cc6)ccc4n5-c4ccc5c6ccccc6c6ccccc6c5c4)cc3)cc2)cc1.

What is the InChIKey of N-[4-[6-(4-dibenzothiophen-2-ylphenyl)-9-triphenylen-2-ylcarbazol-3-yl]phenyl]-N,4-diphenylaniline?

The InChIKey is VDLBJQBZJGJXJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H46N2S/c1-3-13-47(14-4-1)48-27-34-56(35-28-48)73(55-15-5-2-6-16-55)57-36-29-51(30-37-57)53-32-41-70-67(44-53)66-43-52(49-23-25-50(26-24-49)54-33-42-72-68(45-54)64-21-11-12-22-71(64)75-72)31-40-69(66)74(70)58-38-39-63-61-19-8-7-17-59(61)60-18-9-10-20-62(60)65(63)46-58/h1-46H.

What are the key properties of N-[4-[6-(4-dibenzothiophen-2-ylphenyl)-9-triphenylen-2-ylcarbazol-3-yl]phenyl]-N,4-diphenylaniline?

N-[4-[6-(4-dibenzothiophen-2-ylphenyl)-9-triphenylen-2-ylcarbazol-3-yl]phenyl]-N,4-diphenylaniline has a molecular weight of 971.24 g/mol, XLogP of 20.75, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[6-(4-dibenzothiophen-2-ylphenyl)-9-triphenylen-2-ylcarbazol-3-yl]phenyl]-N,4-diphenylaniline is sourced from PubChem (CID 89492158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).