4-[4-[3-(9,9'-spirobi[fluorene]-2-yl)phenanthren-9-yl]phenyl]dibenzothiophene

C57H34S — CID 87688456

About 4-[4-[3-(9,9'-spirobi[fluorene]-2-yl)phenanthren-9-yl]phenyl]dibenzothiophene

4-[4-[3-(9,9'-spirobi[fluorene]-2-yl)phenanthren-9-yl]phenyl]dibenzothiophene (PubChem CID 87688456) has the molecular formula C57H34S and a molecular weight of 750.97 g/mol. Its IUPAC name is 4-[4-[3-(9,9'-spirobi[fluorene]-2-yl)phenanthren-9-yl]phenyl]dibenzothiophene.

Molecular Properties

• Compound Name: 4-[4-[3-(9,9'-spirobi[fluorene]-2-yl)phenanthren-9-yl]phenyl]dibenzothiophene
• PubChem CID: 87688456
• Molecular Formula: C57H34S
• Molecular Weight: 750.97 g/mol
• Exact Mass: 750.24
• IUPAC Name: 4-[4-[3-(9,9'-spirobi[fluorene]-2-yl)phenanthren-9-yl]phenyl]dibenzothiophene
• SMILES: c1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2ccc(-c3ccc4cc(-c5ccc(-c6cccc7c6sc6ccccc67)cc5)c5ccccc5c4c3)cc21
• InChI: InChI=1S/C57H34S/c1-2-13-42-41(12-1)49(36-26-24-35(25-27-36)40-18-11-19-48-47-17-6-10-23-55(47)58-56(40)48)33-39-29-28-37(32-50(39)42)38-30-31-46-45-16-5-9-22-53(45)57(54(46)34-38)51-20-7-3-14-43(51)44-15-4-8-21-52(44)57/h1-34H
• InChIKey: UFPBRDVLOAVRCJ-UHFFFAOYSA-N
• XLogP: 15.71
• TPSA: 0.00 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.97
LogP ≤ 5	15.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-(9,9'-spirobi[fluorene]-2-yl)phenanthren-9-yl]phenyl]dibenzothiophene?

The IUPAC name of 4-[4-[3-(9,9'-spirobi[fluorene]-2-yl)phenanthren-9-yl]phenyl]dibenzothiophene (CID 87688456) is 4-[4-[3-(9,9'-spirobi[fluorene]-2-yl)phenanthren-9-yl]phenyl]dibenzothiophene.

What is the SMILES notation for 4-[4-[3-(9,9'-spirobi[fluorene]-2-yl)phenanthren-9-yl]phenyl]dibenzothiophene?

The canonical SMILES for 4-[4-[3-(9,9'-spirobi[fluorene]-2-yl)phenanthren-9-yl]phenyl]dibenzothiophene is c1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2ccc(-c3ccc4cc(-c5ccc(-c6cccc7c6sc6ccccc67)cc5)c5ccccc5c4c3)cc21.

What is the InChIKey of 4-[4-[3-(9,9'-spirobi[fluorene]-2-yl)phenanthren-9-yl]phenyl]dibenzothiophene?

The InChIKey is UFPBRDVLOAVRCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H34S/c1-2-13-42-41(12-1)49(36-26-24-35(25-27-36)40-18-11-19-48-47-17-6-10-23-55(47)58-56(40)48)33-39-29-28-37(32-50(39)42)38-30-31-46-45-16-5-9-22-53(45)57(54(46)34-38)51-20-7-3-14-43(51)44-15-4-8-21-52(44)57/h1-34H.

What are the key properties of 4-[4-[3-(9,9'-spirobi[fluorene]-2-yl)phenanthren-9-yl]phenyl]dibenzothiophene?

4-[4-[3-(9,9'-spirobi[fluorene]-2-yl)phenanthren-9-yl]phenyl]dibenzothiophene has a molecular weight of 750.97 g/mol, XLogP of 15.71, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-(9,9'-spirobi[fluorene]-2-yl)phenanthren-9-yl]phenyl]dibenzothiophene is sourced from PubChem (CID 87688456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).