N-[4-[6-(9,9-diphenylfluoren-2-yl)-9-triphenylen-2-ylcarbazol-3-yl]phenyl]-N-phenyldibenzothiophen-1-amine

C79H50N2S — CID 89491968

About N-[4-[6-(9,9-diphenylfluoren-2-yl)-9-triphenylen-2-ylcarbazol-3-yl]phenyl]-N-phenyldibenzothiophen-1-amine

N-[4-[6-(9,9-diphenylfluoren-2-yl)-9-triphenylen-2-ylcarbazol-3-yl]phenyl]-N-phenyldibenzothiophen-1-amine (PubChem CID 89491968) has the molecular formula C79H50N2S and a molecular weight of 1059.35 g/mol. Its IUPAC name is N-[4-[6-(9,9-diphenylfluoren-2-yl)-9-triphenylen-2-ylcarbazol-3-yl]phenyl]-N-phenyldibenzothiophen-1-amine.

Molecular Properties

• Compound Name: N-[4-[6-(9,9-diphenylfluoren-2-yl)-9-triphenylen-2-ylcarbazol-3-yl]phenyl]-N-phenyldibenzothiophen-1-amine
• PubChem CID: 89491968
• Molecular Formula: C79H50N2S
• Molecular Weight: 1059.35 g/mol
• Exact Mass: 1058.37
• IUPAC Name: N-[4-[6-(9,9-diphenylfluoren-2-yl)-9-triphenylen-2-ylcarbazol-3-yl]phenyl]-N-phenyldibenzothiophen-1-amine
• SMILES: c1ccc(N(c2ccc(-c3ccc4c(c3)c3cc(-c5ccc6c(c5)C(c5ccccc5)(c5ccccc5)c5ccccc5-6)ccc3n4-c3ccc4c5ccccc5c5ccccc5c4c3)cc2)c2cccc3sc4ccccc4c23)cc1
• InChI: InChI=1S/C79H50N2S/c1-4-19-55(20-5-1)79(56-21-6-2-7-22-56)71-31-16-14-29-65(71)66-43-37-54(49-72(66)79)53-39-46-74-70(48-53)69-47-52(38-45-73(69)81(74)59-42-44-64-62-27-11-10-25-60(62)61-26-12-13-28-63(61)68(64)50-59)51-35-40-58(41-36-51)80(57-23-8-3-9-24-57)75-32-18-34-77-78(75)67-30-15-17-33-76(67)82-77/h1-50H
• InChIKey: GAKSMPZJGGDHFN-UHFFFAOYSA-N
• XLogP: 21.78
• TPSA: 8.17 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1059.35
LogP ≤ 5	21.78
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-(9,9-diphenylfluoren-2-yl)-9-triphenylen-2-ylcarbazol-3-yl]phenyl]-N-phenyldibenzothiophen-1-amine?

The IUPAC name of N-[4-[6-(9,9-diphenylfluoren-2-yl)-9-triphenylen-2-ylcarbazol-3-yl]phenyl]-N-phenyldibenzothiophen-1-amine (CID 89491968) is N-[4-[6-(9,9-diphenylfluoren-2-yl)-9-triphenylen-2-ylcarbazol-3-yl]phenyl]-N-phenyldibenzothiophen-1-amine.

What is the SMILES notation for N-[4-[6-(9,9-diphenylfluoren-2-yl)-9-triphenylen-2-ylcarbazol-3-yl]phenyl]-N-phenyldibenzothiophen-1-amine?

The canonical SMILES for N-[4-[6-(9,9-diphenylfluoren-2-yl)-9-triphenylen-2-ylcarbazol-3-yl]phenyl]-N-phenyldibenzothiophen-1-amine is c1ccc(N(c2ccc(-c3ccc4c(c3)c3cc(-c5ccc6c(c5)C(c5ccccc5)(c5ccccc5)c5ccccc5-6)ccc3n4-c3ccc4c5ccccc5c5ccccc5c4c3)cc2)c2cccc3sc4ccccc4c23)cc1.

What is the InChIKey of N-[4-[6-(9,9-diphenylfluoren-2-yl)-9-triphenylen-2-ylcarbazol-3-yl]phenyl]-N-phenyldibenzothiophen-1-amine?

The InChIKey is GAKSMPZJGGDHFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H50N2S/c1-4-19-55(20-5-1)79(56-21-6-2-7-22-56)71-31-16-14-29-65(71)66-43-37-54(49-72(66)79)53-39-46-74-70(48-53)69-47-52(38-45-73(69)81(74)59-42-44-64-62-27-11-10-25-60(62)61-26-12-13-28-63(61)68(64)50-59)51-35-40-58(41-36-51)80(57-23-8-3-9-24-57)75-32-18-34-77-78(75)67-30-15-17-33-76(67)82-77/h1-50H.

What are the key properties of N-[4-[6-(9,9-diphenylfluoren-2-yl)-9-triphenylen-2-ylcarbazol-3-yl]phenyl]-N-phenyldibenzothiophen-1-amine?

N-[4-[6-(9,9-diphenylfluoren-2-yl)-9-triphenylen-2-ylcarbazol-3-yl]phenyl]-N-phenyldibenzothiophen-1-amine has a molecular weight of 1059.35 g/mol, XLogP of 21.78, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[6-(9,9-diphenylfluoren-2-yl)-9-triphenylen-2-ylcarbazol-3-yl]phenyl]-N-phenyldibenzothiophen-1-amine is sourced from PubChem (CID 89491968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).