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

C85H54N2S — CID 89492150

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

N-(4-dibenzothiophen-4-ylphenyl)-4-[6-(9,9-diphenylfluoren-2-yl)-9-triphenylen-2-ylcarbazol-3-yl]-N-phenylaniline (PubChem CID 89492150) has the molecular formula C85H54N2S and a molecular weight of 1135.45 g/mol. Its IUPAC name is N-(4-dibenzothiophen-4-ylphenyl)-4-[6-(9,9-diphenylfluoren-2-yl)-9-triphenylen-2-ylcarbazol-3-yl]-N-phenylaniline.

Molecular Properties

• Compound Name: N-(4-dibenzothiophen-4-ylphenyl)-4-[6-(9,9-diphenylfluoren-2-yl)-9-triphenylen-2-ylcarbazol-3-yl]-N-phenylaniline
• PubChem CID: 89492150
• Molecular Formula: C85H54N2S
• Molecular Weight: 1135.45 g/mol
• Exact Mass: 1134.40
• IUPAC Name: N-(4-dibenzothiophen-4-ylphenyl)-4-[6-(9,9-diphenylfluoren-2-yl)-9-triphenylen-2-ylcarbazol-3-yl]-N-phenylaniline
• SMILES: c1ccc(N(c2ccc(-c3ccc4c(c3)c3cc(-c5ccc6c(c5)C(c5ccccc5)(c5ccccc5)c5ccccc5-6)ccc3n4-c3ccc4c5ccccc5c5ccccc5c4c3)cc2)c2ccc(-c3cccc4c3sc3ccccc34)cc2)cc1
• InChI: InChI=1S/C85H54N2S/c1-4-19-60(20-5-1)85(61-21-6-2-7-22-61)79-33-16-14-29-72(79)73-47-39-59(53-80(73)85)58-41-50-82-78(52-58)77-51-57(40-49-81(77)87(82)65-46-48-71-69-27-11-10-25-67(69)68-26-12-13-28-70(68)76(71)54-65)55-35-42-63(43-36-55)86(62-23-8-3-9-24-62)64-44-37-56(38-45-64)66-31-18-32-75-74-30-15-17-34-83(74)88-84(66)75/h1-54H
• InChIKey: GLMAXZYNPHNGEQ-UHFFFAOYSA-N
• XLogP: 23.45
• TPSA: 8.17 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1135.45
LogP ≤ 5	23.45
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-dibenzothiophen-4-ylphenyl)-4-[6-(9,9-diphenylfluoren-2-yl)-9-triphenylen-2-ylcarbazol-3-yl]-N-phenylaniline?

The IUPAC name of N-(4-dibenzothiophen-4-ylphenyl)-4-[6-(9,9-diphenylfluoren-2-yl)-9-triphenylen-2-ylcarbazol-3-yl]-N-phenylaniline (CID 89492150) is N-(4-dibenzothiophen-4-ylphenyl)-4-[6-(9,9-diphenylfluoren-2-yl)-9-triphenylen-2-ylcarbazol-3-yl]-N-phenylaniline.

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

The canonical SMILES for N-(4-dibenzothiophen-4-ylphenyl)-4-[6-(9,9-diphenylfluoren-2-yl)-9-triphenylen-2-ylcarbazol-3-yl]-N-phenylaniline is c1ccc(N(c2ccc(-c3ccc4c(c3)c3cc(-c5ccc6c(c5)C(c5ccccc5)(c5ccccc5)c5ccccc5-6)ccc3n4-c3ccc4c5ccccc5c5ccccc5c4c3)cc2)c2ccc(-c3cccc4c3sc3ccccc34)cc2)cc1.

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

The InChIKey is GLMAXZYNPHNGEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C85H54N2S/c1-4-19-60(20-5-1)85(61-21-6-2-7-22-61)79-33-16-14-29-72(79)73-47-39-59(53-80(73)85)58-41-50-82-78(52-58)77-51-57(40-49-81(77)87(82)65-46-48-71-69-27-11-10-25-67(69)68-26-12-13-28-70(68)76(71)54-65)55-35-42-63(43-36-55)86(62-23-8-3-9-24-62)64-44-37-56(38-45-64)66-31-18-32-75-74-30-15-17-34-83(74)88-84(66)75/h1-54H.

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

N-(4-dibenzothiophen-4-ylphenyl)-4-[6-(9,9-diphenylfluoren-2-yl)-9-triphenylen-2-ylcarbazol-3-yl]-N-phenylaniline has a molecular weight of 1135.45 g/mol, XLogP of 23.45, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-dibenzothiophen-4-ylphenyl)-4-[6-(9,9-diphenylfluoren-2-yl)-9-triphenylen-2-ylcarbazol-3-yl]-N-phenylaniline is sourced from PubChem (CID 89492150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).