2-[4-dibenzothiophen-2-yl-6-(7'-dibenzothiophen-2-ylspiro[adamantane-2,9'-fluorene]-4'-yl)-1,3,5-triazin-2-yl]quinoline

C58H40N4S2 — CID 168803674

About 2-[4-dibenzothiophen-2-yl-6-(7'-dibenzothiophen-2-ylspiro[adamantane-2,9'-fluorene]-4'-yl)-1,3,5-triazin-2-yl]quinoline

2-[4-dibenzothiophen-2-yl-6-(7'-dibenzothiophen-2-ylspiro[adamantane-2,9'-fluorene]-4'-yl)-1,3,5-triazin-2-yl]quinoline (PubChem CID 168803674) has the molecular formula C58H40N4S2 and a molecular weight of 857.12 g/mol. Its IUPAC name is 2-[4-dibenzothiophen-2-yl-6-(7'-dibenzothiophen-2-ylspiro[adamantane-2,9'-fluorene]-4'-yl)-1,3,5-triazin-2-yl]quinoline.

Molecular Properties

• Compound Name: 2-[4-dibenzothiophen-2-yl-6-(7'-dibenzothiophen-2-ylspiro[adamantane-2,9'-fluorene]-4'-yl)-1,3,5-triazin-2-yl]quinoline
• PubChem CID: 168803674
• Molecular Formula: C58H40N4S2
• Molecular Weight: 857.12 g/mol
• Exact Mass: 856.27
• IUPAC Name: 2-[4-dibenzothiophen-2-yl-6-(7'-dibenzothiophen-2-ylspiro[adamantane-2,9'-fluorene]-4'-yl)-1,3,5-triazin-2-yl]quinoline
• SMILES: c1cc(-c2nc(-c3ccc4sc5ccccc5c4c3)nc(-c3ccc4ccccc4n3)n2)c2c(c1)C1(c3cc(-c4ccc5sc6ccccc6c5c4)ccc3-2)C2CC3CC(C2)CC1C3
• InChI: InChI=1S/C58H40N4S2/c1-4-13-48-34(8-1)17-21-49(59-48)57-61-55(37-19-23-53-45(30-37)41-10-3-6-15-51(41)64-53)60-56(62-57)43-11-7-12-46-54(43)42-20-16-36(35-18-22-52-44(29-35)40-9-2-5-14-50(40)63-52)31-47(42)58(46)38-25-32-24-33(27-38)28-39(58)26-32/h1-23,29-33,38-39H,24-28H2
• InChIKey: JRPGJHMPNITWMA-UHFFFAOYSA-N
• XLogP: 15.55
• TPSA: 51.56 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	857.12
LogP ≤ 5	15.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-dibenzothiophen-2-yl-6-(7'-dibenzothiophen-2-ylspiro[adamantane-2,9'-fluorene]-4'-yl)-1,3,5-triazin-2-yl]quinoline?

The IUPAC name of 2-[4-dibenzothiophen-2-yl-6-(7'-dibenzothiophen-2-ylspiro[adamantane-2,9'-fluorene]-4'-yl)-1,3,5-triazin-2-yl]quinoline (CID 168803674) is 2-[4-dibenzothiophen-2-yl-6-(7'-dibenzothiophen-2-ylspiro[adamantane-2,9'-fluorene]-4'-yl)-1,3,5-triazin-2-yl]quinoline.

What is the SMILES notation for 2-[4-dibenzothiophen-2-yl-6-(7'-dibenzothiophen-2-ylspiro[adamantane-2,9'-fluorene]-4'-yl)-1,3,5-triazin-2-yl]quinoline?

The canonical SMILES for 2-[4-dibenzothiophen-2-yl-6-(7'-dibenzothiophen-2-ylspiro[adamantane-2,9'-fluorene]-4'-yl)-1,3,5-triazin-2-yl]quinoline is c1cc(-c2nc(-c3ccc4sc5ccccc5c4c3)nc(-c3ccc4ccccc4n3)n2)c2c(c1)C1(c3cc(-c4ccc5sc6ccccc6c5c4)ccc3-2)C2CC3CC(C2)CC1C3.

What is the InChIKey of 2-[4-dibenzothiophen-2-yl-6-(7'-dibenzothiophen-2-ylspiro[adamantane-2,9'-fluorene]-4'-yl)-1,3,5-triazin-2-yl]quinoline?

The InChIKey is JRPGJHMPNITWMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H40N4S2/c1-4-13-48-34(8-1)17-21-49(59-48)57-61-55(37-19-23-53-45(30-37)41-10-3-6-15-51(41)64-53)60-56(62-57)43-11-7-12-46-54(43)42-20-16-36(35-18-22-52-44(29-35)40-9-2-5-14-50(40)63-52)31-47(42)58(46)38-25-32-24-33(27-38)28-39(58)26-32/h1-23,29-33,38-39H,24-28H2.

What are the key properties of 2-[4-dibenzothiophen-2-yl-6-(7'-dibenzothiophen-2-ylspiro[adamantane-2,9'-fluorene]-4'-yl)-1,3,5-triazin-2-yl]quinoline?

2-[4-dibenzothiophen-2-yl-6-(7'-dibenzothiophen-2-ylspiro[adamantane-2,9'-fluorene]-4'-yl)-1,3,5-triazin-2-yl]quinoline has a molecular weight of 857.12 g/mol, XLogP of 15.55, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-dibenzothiophen-2-yl-6-(7'-dibenzothiophen-2-ylspiro[adamantane-2,9'-fluorene]-4'-yl)-1,3,5-triazin-2-yl]quinoline is sourced from PubChem (CID 168803674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).