2,4-diphenyl-6-[2-[3-(1,1,3,3-tetradeuteriospiro[cyclohexane-2,9'-fluorene]-2'-yl)phenyl]phenyl]-1,3,5-triazine

C45H35N3 — CID 176825227

About 2,4-diphenyl-6-[2-[3-(1,1,3,3-tetradeuteriospiro[cyclohexane-2,9'-fluorene]-2'-yl)phenyl]phenyl]-1,3,5-triazine

2,4-diphenyl-6-[2-[3-(1,1,3,3-tetradeuteriospiro[cyclohexane-2,9'-fluorene]-2'-yl)phenyl]phenyl]-1,3,5-triazine (PubChem CID 176825227) has the molecular formula C45H35N3 and a molecular weight of 621.82 g/mol. Its IUPAC name is 2,4-diphenyl-6-[2-[3-(1,1,3,3-tetradeuteriospiro[cyclohexane-2,9'-fluorene]-2'-yl)phenyl]phenyl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2,4-diphenyl-6-[2-[3-(1,1,3,3-tetradeuteriospiro[cyclohexane-2,9'-fluorene]-2'-yl)phenyl]phenyl]-1,3,5-triazine
• PubChem CID: 176825227
• Molecular Formula: C45H35N3
• Molecular Weight: 621.82 g/mol
• Exact Mass: 621.31
• IUPAC Name: 2,4-diphenyl-6-[2-[3-(1,1,3,3-tetradeuteriospiro[cyclohexane-2,9'-fluorene]-2'-yl)phenyl]phenyl]-1,3,5-triazine
• SMILES: [2H]C1([2H])CCCC([2H])([2H])C12c1ccccc1-c1ccc(-c3cccc(-c4ccccc4-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)cc12
• InChI: InChI=1S/C45H35N3/c1-4-15-31(16-5-1)42-46-43(32-17-6-2-7-18-32)48-44(47-42)39-23-9-8-21-36(39)35-20-14-19-33(29-35)34-25-26-38-37-22-10-11-24-40(37)45(41(38)30-34)27-12-3-13-28-45/h1-2,4-11,14-26,29-30H,3,12-13,27-28H2/i27D2,28D2
• InChIKey: SBUKSAHRGZMWGG-VVQNJOSMSA-N
• XLogP: 11.44
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.82
LogP ≤ 5	11.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2,4-diphenyl-6-[2-[3-(1,1,3,3-tetradeuteriospiro[cyclohexane-2,9'-fluorene]-2'-yl)phenyl]phenyl]-1,3,5-triazine?

The IUPAC name of 2,4-diphenyl-6-[2-[3-(1,1,3,3-tetradeuteriospiro[cyclohexane-2,9'-fluorene]-2'-yl)phenyl]phenyl]-1,3,5-triazine (CID 176825227) is 2,4-diphenyl-6-[2-[3-(1,1,3,3-tetradeuteriospiro[cyclohexane-2,9'-fluorene]-2'-yl)phenyl]phenyl]-1,3,5-triazine.

What is the SMILES notation for 2,4-diphenyl-6-[2-[3-(1,1,3,3-tetradeuteriospiro[cyclohexane-2,9'-fluorene]-2'-yl)phenyl]phenyl]-1,3,5-triazine?

The canonical SMILES for 2,4-diphenyl-6-[2-[3-(1,1,3,3-tetradeuteriospiro[cyclohexane-2,9'-fluorene]-2'-yl)phenyl]phenyl]-1,3,5-triazine is [2H]C1([2H])CCCC([2H])([2H])C12c1ccccc1-c1ccc(-c3cccc(-c4ccccc4-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)c3)cc12.

What is the InChIKey of 2,4-diphenyl-6-[2-[3-(1,1,3,3-tetradeuteriospiro[cyclohexane-2,9'-fluorene]-2'-yl)phenyl]phenyl]-1,3,5-triazine?

The InChIKey is SBUKSAHRGZMWGG-VVQNJOSMSA-N. The full InChI is InChI=1S/C45H35N3/c1-4-15-31(16-5-1)42-46-43(32-17-6-2-7-18-32)48-44(47-42)39-23-9-8-21-36(39)35-20-14-19-33(29-35)34-25-26-38-37-22-10-11-24-40(37)45(41(38)30-34)27-12-3-13-28-45/h1-2,4-11,14-26,29-30H,3,12-13,27-28H2/i27D2,28D2.

What are the key properties of 2,4-diphenyl-6-[2-[3-(1,1,3,3-tetradeuteriospiro[cyclohexane-2,9'-fluorene]-2'-yl)phenyl]phenyl]-1,3,5-triazine?

2,4-diphenyl-6-[2-[3-(1,1,3,3-tetradeuteriospiro[cyclohexane-2,9'-fluorene]-2'-yl)phenyl]phenyl]-1,3,5-triazine has a molecular weight of 621.82 g/mol, XLogP of 11.44, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-diphenyl-6-[2-[3-(1,1,3,3-tetradeuteriospiro[cyclohexane-2,9'-fluorene]-2'-yl)phenyl]phenyl]-1,3,5-triazine is sourced from PubChem (CID 176825227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).