2-(2,3,4,5,6-pentadeuteriophenyl)-4-spiro[tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene-14,9'-xanthene]-11-yl-6-(2,3,4,6-tetradeuterio-5-methylphenyl)-1,3,5-triazine

C47H31N3O — CID 158924919

About 2-(2,3,4,5,6-pentadeuteriophenyl)-4-spiro[tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene-14,9'-xanthene]-11-yl-6-(2,3,4,6-tetradeuterio-5-methylphenyl)-1,3,5-triazine

2-(2,3,4,5,6-pentadeuteriophenyl)-4-spiro[tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene-14,9'-xanthene]-11-yl-6-(2,3,4,6-tetradeuterio-5-methylphenyl)-1,3,5-triazine (PubChem CID 158924919) has the molecular formula C47H31N3O and a molecular weight of 662.84 g/mol. Its IUPAC name is 2-(2,3,4,5,6-pentadeuteriophenyl)-4-spiro[tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene-14,9'-xanthene]-11-yl-6-(2,3,4,6-tetradeuterio-5-methylphenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(2,3,4,5,6-pentadeuteriophenyl)-4-spiro[tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene-14,9'-xanthene]-11-yl-6-(2,3,4,6-tetradeuterio-5-methylphenyl)-1,3,5-triazine
• PubChem CID: 158924919
• Molecular Formula: C47H31N3O
• Molecular Weight: 662.84 g/mol
• Exact Mass: 662.30
• IUPAC Name: 2-(2,3,4,5,6-pentadeuteriophenyl)-4-spiro[tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene-14,9'-xanthene]-11-yl-6-(2,3,4,6-tetradeuterio-5-methylphenyl)-1,3,5-triazine
• SMILES: [2H]c1c([2H])c([2H])c(-c2nc(-c3ccc4c(c3)C3(c5ccccc5Oc5ccccc53)c3ccccc3-c3ccccc3-4)nc(-c3c([2H])c([2H])c([2H])c(C)c3[2H])n2)c([2H])c1[2H]
• InChI: InChI=1S/C47H31N3O/c1-30-14-13-17-32(28-30)45-48-44(31-15-3-2-4-16-31)49-46(50-45)33-26-27-37-35-19-6-5-18-34(35)36-20-7-8-21-38(36)47(41(37)29-33)39-22-9-11-24-42(39)51-43-25-12-10-23-40(43)47/h2-29H,1H3/i2D,3D,4D,13D,14D,15D,16D,17D,28D
• InChIKey: XKTAOKMJIFKISS-XRIYVMBPSA-N
• XLogP: 11.32
• TPSA: 47.90 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.84
LogP ≤ 5	11.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-(2,3,4,5,6-pentadeuteriophenyl)-4-spiro[tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene-14,9'-xanthene]-11-yl-6-(2,3,4,6-tetradeuterio-5-methylphenyl)-1,3,5-triazine?

The IUPAC name of 2-(2,3,4,5,6-pentadeuteriophenyl)-4-spiro[tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene-14,9'-xanthene]-11-yl-6-(2,3,4,6-tetradeuterio-5-methylphenyl)-1,3,5-triazine (CID 158924919) is 2-(2,3,4,5,6-pentadeuteriophenyl)-4-spiro[tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene-14,9'-xanthene]-11-yl-6-(2,3,4,6-tetradeuterio-5-methylphenyl)-1,3,5-triazine.

What is the SMILES notation for 2-(2,3,4,5,6-pentadeuteriophenyl)-4-spiro[tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene-14,9'-xanthene]-11-yl-6-(2,3,4,6-tetradeuterio-5-methylphenyl)-1,3,5-triazine?

The canonical SMILES for 2-(2,3,4,5,6-pentadeuteriophenyl)-4-spiro[tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene-14,9'-xanthene]-11-yl-6-(2,3,4,6-tetradeuterio-5-methylphenyl)-1,3,5-triazine is [2H]c1c([2H])c([2H])c(-c2nc(-c3ccc4c(c3)C3(c5ccccc5Oc5ccccc53)c3ccccc3-c3ccccc3-4)nc(-c3c([2H])c([2H])c([2H])c(C)c3[2H])n2)c([2H])c1[2H].

What is the InChIKey of 2-(2,3,4,5,6-pentadeuteriophenyl)-4-spiro[tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene-14,9'-xanthene]-11-yl-6-(2,3,4,6-tetradeuterio-5-methylphenyl)-1,3,5-triazine?

The InChIKey is XKTAOKMJIFKISS-XRIYVMBPSA-N. The full InChI is InChI=1S/C47H31N3O/c1-30-14-13-17-32(28-30)45-48-44(31-15-3-2-4-16-31)49-46(50-45)33-26-27-37-35-19-6-5-18-34(35)36-20-7-8-21-38(36)47(41(37)29-33)39-22-9-11-24-42(39)51-43-25-12-10-23-40(43)47/h2-29H,1H3/i2D,3D,4D,13D,14D,15D,16D,17D,28D.

What are the key properties of 2-(2,3,4,5,6-pentadeuteriophenyl)-4-spiro[tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene-14,9'-xanthene]-11-yl-6-(2,3,4,6-tetradeuterio-5-methylphenyl)-1,3,5-triazine?

2-(2,3,4,5,6-pentadeuteriophenyl)-4-spiro[tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene-14,9'-xanthene]-11-yl-6-(2,3,4,6-tetradeuterio-5-methylphenyl)-1,3,5-triazine has a molecular weight of 662.84 g/mol, XLogP of 11.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,3,4,5,6-pentadeuteriophenyl)-4-spiro[tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene-14,9'-xanthene]-11-yl-6-(2,3,4,6-tetradeuterio-5-methylphenyl)-1,3,5-triazine is sourced from PubChem (CID 158924919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).