8-[7'-[3-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]quinoline

C55H36N4S — CID 164793099

About 8-[7'-[3-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]quinoline

8-[7'-[3-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]quinoline (PubChem CID 164793099) has the molecular formula C55H36N4S and a molecular weight of 784.99 g/mol. Its IUPAC name is 8-[7'-[3-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]quinoline.

Molecular Properties

• Compound Name: 8-[7'-[3-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]quinoline
• PubChem CID: 164793099
• Molecular Formula: C55H36N4S
• Molecular Weight: 784.99 g/mol
• Exact Mass: 784.27
• IUPAC Name: 8-[7'-[3-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]quinoline
• SMILES: c1ccc(C2=NC(c3cccc(-c4ccc5c(c4)C4(c6cc(-c7cccc8cccnc78)ccc6S5)c5ccccc5-c5ccccc54)c3)N=C(c3ccccc3)N2)cc1
• InChI: InChI=1S/C55H36N4S/c1-3-14-36(15-4-1)52-57-53(37-16-5-2-6-17-37)59-54(58-52)41-20-11-19-38(32-41)39-27-29-49-47(33-39)55(45-25-9-7-22-43(45)44-23-8-10-26-46(44)55)48-34-40(28-30-50(48)60-49)42-24-12-18-35-21-13-31-56-51(35)42/h1-34,54H,(H,57,58,59)
• InChIKey: SJCWKYRPQNOXDB-UHFFFAOYSA-N
• XLogP: 12.89
• TPSA: 49.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.99
LogP ≤ 5	12.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 8-[7'-[3-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]quinoline?

The IUPAC name of 8-[7'-[3-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]quinoline (CID 164793099) is 8-[7'-[3-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]quinoline.

What is the SMILES notation for 8-[7'-[3-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]quinoline?

The canonical SMILES for 8-[7'-[3-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]quinoline is c1ccc(C2=NC(c3cccc(-c4ccc5c(c4)C4(c6cc(-c7cccc8cccnc78)ccc6S5)c5ccccc5-c5ccccc54)c3)N=C(c3ccccc3)N2)cc1.

What is the InChIKey of 8-[7'-[3-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]quinoline?

The InChIKey is SJCWKYRPQNOXDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H36N4S/c1-3-14-36(15-4-1)52-57-53(37-16-5-2-6-17-37)59-54(58-52)41-20-11-19-38(32-41)39-27-29-49-47(33-39)55(45-25-9-7-22-43(45)44-23-8-10-26-46(44)55)48-34-40(28-30-50(48)60-49)42-24-12-18-35-21-13-31-56-51(35)42/h1-34,54H,(H,57,58,59).

What are the key properties of 8-[7'-[3-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]quinoline?

8-[7'-[3-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]quinoline has a molecular weight of 784.99 g/mol, XLogP of 12.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[7'-[3-(2,6-diphenyl-1,4-dihydro-1,3,5-triazin-4-yl)phenyl]spiro[fluorene-9,9'-thioxanthene]-2'-yl]quinoline is sourced from PubChem (CID 164793099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).