3-[4-(4-phenylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]dibenzothiophene 5,5-dioxide

C52H31N3O2S — CID 176754964

About 3-[4-(4-phenylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]dibenzothiophene 5,5-dioxide

3-[4-(4-phenylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]dibenzothiophene 5,5-dioxide (PubChem CID 176754964) has the molecular formula C52H31N3O2S and a molecular weight of 761.91 g/mol. Its IUPAC name is 3-[4-(4-phenylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]dibenzothiophene 5,5-dioxide.

Molecular Properties

• Compound Name: 3-[4-(4-phenylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]dibenzothiophene 5,5-dioxide
• PubChem CID: 176754964
• Molecular Formula: C52H31N3O2S
• Molecular Weight: 761.91 g/mol
• Exact Mass: 761.21
• IUPAC Name: 3-[4-(4-phenylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]dibenzothiophene 5,5-dioxide
• SMILES: O=S1(=O)c2ccccc2-c2ccc(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4-5)n3)cc21
• InChI: InChI=1S/C52H31N3O2S/c56-58(57)47-21-11-7-17-41(47)42-29-27-36(31-48(42)58)51-54-49(34-24-22-33(23-25-34)32-12-2-1-3-13-32)53-50(55-51)35-26-28-40-39-16-6-10-20-45(39)52(46(40)30-35)43-18-8-4-14-37(43)38-15-5-9-19-44(38)52/h1-31H
• InChIKey: PQPSHGPRZSJGNR-UHFFFAOYSA-N
• XLogP: 11.70
• TPSA: 72.81 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.91
LogP ≤ 5	11.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-phenylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]dibenzothiophene 5,5-dioxide?

The IUPAC name of 3-[4-(4-phenylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]dibenzothiophene 5,5-dioxide (CID 176754964) is 3-[4-(4-phenylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]dibenzothiophene 5,5-dioxide.

What is the SMILES notation for 3-[4-(4-phenylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]dibenzothiophene 5,5-dioxide?

The canonical SMILES for 3-[4-(4-phenylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]dibenzothiophene 5,5-dioxide is O=S1(=O)c2ccccc2-c2ccc(-c3nc(-c4ccc(-c5ccccc5)cc4)nc(-c4ccc5c(c4)C4(c6ccccc6-c6ccccc64)c4ccccc4-5)n3)cc21.

What is the InChIKey of 3-[4-(4-phenylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]dibenzothiophene 5,5-dioxide?

The InChIKey is PQPSHGPRZSJGNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H31N3O2S/c56-58(57)47-21-11-7-17-41(47)42-29-27-36(31-48(42)58)51-54-49(34-24-22-33(23-25-34)32-12-2-1-3-13-32)53-50(55-51)35-26-28-40-39-16-6-10-20-45(39)52(46(40)30-35)43-18-8-4-14-37(43)38-15-5-9-19-44(38)52/h1-31H.

What are the key properties of 3-[4-(4-phenylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]dibenzothiophene 5,5-dioxide?

3-[4-(4-phenylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]dibenzothiophene 5,5-dioxide has a molecular weight of 761.91 g/mol, XLogP of 11.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(4-phenylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]dibenzothiophene 5,5-dioxide is sourced from PubChem (CID 176754964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).