4-[4-[10-[6-(4-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)naphthalen-2-yl]anthracen-9-yl]phenyl]dibenzothiophene

C70H50S — CID 164819318

About 4-[4-[10-[6-(4-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)naphthalen-2-yl]anthracen-9-yl]phenyl]dibenzothiophene

4-[4-[10-[6-(4-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)naphthalen-2-yl]anthracen-9-yl]phenyl]dibenzothiophene (PubChem CID 164819318) has the molecular formula C70H50S and a molecular weight of 923.24 g/mol. Its IUPAC name is 4-[4-[10-[6-(4-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)naphthalen-2-yl]anthracen-9-yl]phenyl]dibenzothiophene.

Molecular Properties

• Compound Name: 4-[4-[10-[6-(4-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)naphthalen-2-yl]anthracen-9-yl]phenyl]dibenzothiophene
• PubChem CID: 164819318
• Molecular Formula: C70H50S
• Molecular Weight: 923.24 g/mol
• Exact Mass: 922.36
• IUPAC Name: 4-[4-[10-[6-(4-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)naphthalen-2-yl]anthracen-9-yl]phenyl]dibenzothiophene
• SMILES: c1ccc2c(c1)-c1ccc(-c3ccc(-c4ccc5cc(-c6c7ccccc7c(-c7ccc(-c8cccc9c8sc8ccccc89)cc7)c7ccccc67)ccc5c4)cc3)cc1C21C2CC3CC(C2)CC1C3
• InChI: InChI=1S/C70H50S/c1-3-14-61-59(12-1)67(47-26-24-46(25-27-47)55-16-9-17-63-58-11-6-8-19-66(58)71-69(55)63)60-13-2-4-15-62(60)68(61)52-31-30-49-39-48(28-29-50(49)40-52)44-20-22-45(23-21-44)51-32-33-57-56-10-5-7-18-64(56)70(65(57)41-51)53-35-42-34-43(37-53)38-54(70)36-42/h1-33,39-43,53-54H,34-38H2
• InChIKey: OSXJTABQMZSVFU-UHFFFAOYSA-N
• XLogP: 19.57
• TPSA: 0.00 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	923.24
LogP ≤ 5	19.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[10-[6-(4-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)naphthalen-2-yl]anthracen-9-yl]phenyl]dibenzothiophene?

The IUPAC name of 4-[4-[10-[6-(4-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)naphthalen-2-yl]anthracen-9-yl]phenyl]dibenzothiophene (CID 164819318) is 4-[4-[10-[6-(4-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)naphthalen-2-yl]anthracen-9-yl]phenyl]dibenzothiophene.

What is the SMILES notation for 4-[4-[10-[6-(4-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)naphthalen-2-yl]anthracen-9-yl]phenyl]dibenzothiophene?

The canonical SMILES for 4-[4-[10-[6-(4-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)naphthalen-2-yl]anthracen-9-yl]phenyl]dibenzothiophene is c1ccc2c(c1)-c1ccc(-c3ccc(-c4ccc5cc(-c6c7ccccc7c(-c7ccc(-c8cccc9c8sc8ccccc89)cc7)c7ccccc67)ccc5c4)cc3)cc1C21C2CC3CC(C2)CC1C3.

What is the InChIKey of 4-[4-[10-[6-(4-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)naphthalen-2-yl]anthracen-9-yl]phenyl]dibenzothiophene?

The InChIKey is OSXJTABQMZSVFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H50S/c1-3-14-61-59(12-1)67(47-26-24-46(25-27-47)55-16-9-17-63-58-11-6-8-19-66(58)71-69(55)63)60-13-2-4-15-62(60)68(61)52-31-30-49-39-48(28-29-50(49)40-52)44-20-22-45(23-21-44)51-32-33-57-56-10-5-7-18-64(56)70(65(57)41-51)53-35-42-34-43(37-53)38-54(70)36-42/h1-33,39-43,53-54H,34-38H2.

What are the key properties of 4-[4-[10-[6-(4-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)naphthalen-2-yl]anthracen-9-yl]phenyl]dibenzothiophene?

4-[4-[10-[6-(4-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)naphthalen-2-yl]anthracen-9-yl]phenyl]dibenzothiophene has a molecular weight of 923.24 g/mol, XLogP of 19.57, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[10-[6-(4-spiro[adamantane-2,9'-fluorene]-2'-ylphenyl)naphthalen-2-yl]anthracen-9-yl]phenyl]dibenzothiophene is sourced from PubChem (CID 164819318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).