N-(4-fluorophenyl)-N-[4-[6-[4-(1-phenylbenzimidazol-2-yl)phenyl]pyren-1-yl]phenyl]dibenzothiophen-3-amine

C59H36FN3S — CID 90224307

About N-(4-fluorophenyl)-N-[4-[6-[4-(1-phenylbenzimidazol-2-yl)phenyl]pyren-1-yl]phenyl]dibenzothiophen-3-amine

N-(4-fluorophenyl)-N-[4-[6-[4-(1-phenylbenzimidazol-2-yl)phenyl]pyren-1-yl]phenyl]dibenzothiophen-3-amine (PubChem CID 90224307) has the molecular formula C59H36FN3S and a molecular weight of 838.02 g/mol. Its IUPAC name is N-(4-fluorophenyl)-N-[4-[6-[4-(1-phenylbenzimidazol-2-yl)phenyl]pyren-1-yl]phenyl]dibenzothiophen-3-amine.

Molecular Properties

• Compound Name: N-(4-fluorophenyl)-N-[4-[6-[4-(1-phenylbenzimidazol-2-yl)phenyl]pyren-1-yl]phenyl]dibenzothiophen-3-amine
• PubChem CID: 90224307
• Molecular Formula: C59H36FN3S
• Molecular Weight: 838.02 g/mol
• Exact Mass: 837.26
• IUPAC Name: N-(4-fluorophenyl)-N-[4-[6-[4-(1-phenylbenzimidazol-2-yl)phenyl]pyren-1-yl]phenyl]dibenzothiophen-3-amine
• SMILES: Fc1ccc(N(c2ccc(-c3ccc4ccc5c(-c6ccc(-c7nc8ccccc8n7-c7ccccc7)cc6)ccc6ccc3c4c65)cc2)c2ccc3c(c2)sc2ccccc23)cc1
• InChI: InChI=1S/C59H36FN3S/c60-42-24-28-45(29-25-42)62(46-30-35-50-49-10-4-7-13-55(49)64-56(50)36-46)44-26-18-38(19-27-44)48-32-21-40-22-33-51-47(31-20-39-23-34-52(48)58(40)57(39)51)37-14-16-41(17-15-37)59-61-53-11-5-6-12-54(53)63(59)43-8-2-1-3-9-43/h1-36H
• InChIKey: KGZCOEWFQDBGNX-UHFFFAOYSA-N
• XLogP: 16.90
• TPSA: 21.06 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	838.02
LogP ≤ 5	16.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-fluorophenyl)-N-[4-[6-[4-(1-phenylbenzimidazol-2-yl)phenyl]pyren-1-yl]phenyl]dibenzothiophen-3-amine?

The IUPAC name of N-(4-fluorophenyl)-N-[4-[6-[4-(1-phenylbenzimidazol-2-yl)phenyl]pyren-1-yl]phenyl]dibenzothiophen-3-amine (CID 90224307) is N-(4-fluorophenyl)-N-[4-[6-[4-(1-phenylbenzimidazol-2-yl)phenyl]pyren-1-yl]phenyl]dibenzothiophen-3-amine.

What is the SMILES notation for N-(4-fluorophenyl)-N-[4-[6-[4-(1-phenylbenzimidazol-2-yl)phenyl]pyren-1-yl]phenyl]dibenzothiophen-3-amine?

The canonical SMILES for N-(4-fluorophenyl)-N-[4-[6-[4-(1-phenylbenzimidazol-2-yl)phenyl]pyren-1-yl]phenyl]dibenzothiophen-3-amine is Fc1ccc(N(c2ccc(-c3ccc4ccc5c(-c6ccc(-c7nc8ccccc8n7-c7ccccc7)cc6)ccc6ccc3c4c65)cc2)c2ccc3c(c2)sc2ccccc23)cc1.

What is the InChIKey of N-(4-fluorophenyl)-N-[4-[6-[4-(1-phenylbenzimidazol-2-yl)phenyl]pyren-1-yl]phenyl]dibenzothiophen-3-amine?

The InChIKey is KGZCOEWFQDBGNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H36FN3S/c60-42-24-28-45(29-25-42)62(46-30-35-50-49-10-4-7-13-55(49)64-56(50)36-46)44-26-18-38(19-27-44)48-32-21-40-22-33-51-47(31-20-39-23-34-52(48)58(40)57(39)51)37-14-16-41(17-15-37)59-61-53-11-5-6-12-54(53)63(59)43-8-2-1-3-9-43/h1-36H.

What are the key properties of N-(4-fluorophenyl)-N-[4-[6-[4-(1-phenylbenzimidazol-2-yl)phenyl]pyren-1-yl]phenyl]dibenzothiophen-3-amine?

N-(4-fluorophenyl)-N-[4-[6-[4-(1-phenylbenzimidazol-2-yl)phenyl]pyren-1-yl]phenyl]dibenzothiophen-3-amine has a molecular weight of 838.02 g/mol, XLogP of 16.90, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-fluorophenyl)-N-[4-[6-[4-(1-phenylbenzimidazol-2-yl)phenyl]pyren-1-yl]phenyl]dibenzothiophen-3-amine is sourced from PubChem (CID 90224307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).