2-[2-(4,6-diphenyl-1,3,5-triazinan-2-yl)-7,7'-dimethyl-9,9'-spirobi[fluorene]-2'-yl]-4,6-diphenyl-1,3,5-triazine

C57H44N6 — CID 58273818

About 2-[2-(4,6-diphenyl-1,3,5-triazinan-2-yl)-7,7'-dimethyl-9,9'-spirobi[fluorene]-2'-yl]-4,6-diphenyl-1,3,5-triazine

2-[2-(4,6-diphenyl-1,3,5-triazinan-2-yl)-7,7'-dimethyl-9,9'-spirobi[fluorene]-2'-yl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 58273818) has the molecular formula C57H44N6 and a molecular weight of 813.02 g/mol. Its IUPAC name is 2-[2-(4,6-diphenyl-1,3,5-triazinan-2-yl)-7,7'-dimethyl-9,9'-spirobi[fluorene]-2'-yl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[2-(4,6-diphenyl-1,3,5-triazinan-2-yl)-7,7'-dimethyl-9,9'-spirobi[fluorene]-2'-yl]-4,6-diphenyl-1,3,5-triazine
• PubChem CID: 58273818
• Molecular Formula: C57H44N6
• Molecular Weight: 813.02 g/mol
• Exact Mass: 812.36
• IUPAC Name: 2-[2-(4,6-diphenyl-1,3,5-triazinan-2-yl)-7,7'-dimethyl-9,9'-spirobi[fluorene]-2'-yl]-4,6-diphenyl-1,3,5-triazine
• SMILES: Cc1ccc2c(c1)C1(c3cc(C)ccc3-c3ccc(C4NC(c5ccccc5)NC(c5ccccc5)N4)cc31)c1cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc1-2
• InChI: InChI=1S/C57H44N6/c1-35-23-27-43-45-29-25-41(55-60-51(37-15-7-3-8-16-37)58-52(61-55)38-17-9-4-10-18-38)33-49(45)57(47(43)31-35)48-32-36(2)24-28-44(48)46-30-26-42(34-50(46)57)56-62-53(39-19-11-5-12-20-39)59-54(63-56)40-21-13-6-14-22-40/h3-34,51-52,55,58,60-61H,1-2H3
• InChIKey: CMLDATSXZUEWSP-UHFFFAOYSA-N
• XLogP: 12.01
• TPSA: 74.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	813.02
LogP ≤ 5	12.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4,6-diphenyl-1,3,5-triazinan-2-yl)-7,7'-dimethyl-9,9'-spirobi[fluorene]-2'-yl]-4,6-diphenyl-1,3,5-triazine?

The IUPAC name of 2-[2-(4,6-diphenyl-1,3,5-triazinan-2-yl)-7,7'-dimethyl-9,9'-spirobi[fluorene]-2'-yl]-4,6-diphenyl-1,3,5-triazine (CID 58273818) is 2-[2-(4,6-diphenyl-1,3,5-triazinan-2-yl)-7,7'-dimethyl-9,9'-spirobi[fluorene]-2'-yl]-4,6-diphenyl-1,3,5-triazine.

What is the SMILES notation for 2-[2-(4,6-diphenyl-1,3,5-triazinan-2-yl)-7,7'-dimethyl-9,9'-spirobi[fluorene]-2'-yl]-4,6-diphenyl-1,3,5-triazine?

The canonical SMILES for 2-[2-(4,6-diphenyl-1,3,5-triazinan-2-yl)-7,7'-dimethyl-9,9'-spirobi[fluorene]-2'-yl]-4,6-diphenyl-1,3,5-triazine is Cc1ccc2c(c1)C1(c3cc(C)ccc3-c3ccc(C4NC(c5ccccc5)NC(c5ccccc5)N4)cc31)c1cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc1-2.

What is the InChIKey of 2-[2-(4,6-diphenyl-1,3,5-triazinan-2-yl)-7,7'-dimethyl-9,9'-spirobi[fluorene]-2'-yl]-4,6-diphenyl-1,3,5-triazine?

The InChIKey is CMLDATSXZUEWSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H44N6/c1-35-23-27-43-45-29-25-41(55-60-51(37-15-7-3-8-16-37)58-52(61-55)38-17-9-4-10-18-38)33-49(45)57(47(43)31-35)48-32-36(2)24-28-44(48)46-30-26-42(34-50(46)57)56-62-53(39-19-11-5-12-20-39)59-54(63-56)40-21-13-6-14-22-40/h3-34,51-52,55,58,60-61H,1-2H3.

What are the key properties of 2-[2-(4,6-diphenyl-1,3,5-triazinan-2-yl)-7,7'-dimethyl-9,9'-spirobi[fluorene]-2'-yl]-4,6-diphenyl-1,3,5-triazine?

2-[2-(4,6-diphenyl-1,3,5-triazinan-2-yl)-7,7'-dimethyl-9,9'-spirobi[fluorene]-2'-yl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 813.02 g/mol, XLogP of 12.01, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(4,6-diphenyl-1,3,5-triazinan-2-yl)-7,7'-dimethyl-9,9'-spirobi[fluorene]-2'-yl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 58273818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).