2-(2,3,4,5,6-pentadeuteriophenyl)-4-spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl-6-(2,3,4,6-tetradeuterio-5-methylphenyl)-1,3,5-triazine

C53H33N3S — CID 158931606

About 2-(2,3,4,5,6-pentadeuteriophenyl)-4-spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl-6-(2,3,4,6-tetradeuterio-5-methylphenyl)-1,3,5-triazine

2-(2,3,4,5,6-pentadeuteriophenyl)-4-spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl-6-(2,3,4,6-tetradeuterio-5-methylphenyl)-1,3,5-triazine (PubChem CID 158931606) has the molecular formula C53H33N3S and a molecular weight of 752.99 g/mol. Its IUPAC name is 2-(2,3,4,5,6-pentadeuteriophenyl)-4-spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-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[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl-6-(2,3,4,6-tetradeuterio-5-methylphenyl)-1,3,5-triazine
• PubChem CID: 158931606
• Molecular Formula: C53H33N3S
• Molecular Weight: 752.99 g/mol
• Exact Mass: 752.30
• IUPAC Name: 2-(2,3,4,5,6-pentadeuteriophenyl)-4-spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-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(c5ccccc5-c5ccccc5-4)c4ccccc4-c4c3ccc3sc5ccccc5c43)nc(-c3c([2H])c([2H])c([2H])c(C)c3[2H])n2)c([2H])c1[2H]
• InChI: InChI=1S/C53H33N3S/c1-32-14-13-17-34(30-32)51-54-50(33-15-3-2-4-16-33)55-52(56-51)35-26-27-39-37-19-6-5-18-36(37)38-20-7-10-23-42(38)53(45(39)31-35)43-24-11-8-21-40(43)48-44(53)28-29-47-49(48)41-22-9-12-25-46(41)57-47/h2-31H,1H3/i2D,3D,4D,13D,14D,15D,16D,17D,30D
• InChIKey: AWJRMGVPRIHSFL-ACNWNRMKSA-N
• XLogP: 13.56
• TPSA: 38.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.99
LogP ≤ 5	13.56
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[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-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[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl-6-(2,3,4,6-tetradeuterio-5-methylphenyl)-1,3,5-triazine (CID 158931606) is 2-(2,3,4,5,6-pentadeuteriophenyl)-4-spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-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[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-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[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-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(c5ccccc5-c5ccccc5-4)c4ccccc4-c4c3ccc3sc5ccccc5c43)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[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl-6-(2,3,4,6-tetradeuterio-5-methylphenyl)-1,3,5-triazine?

The InChIKey is AWJRMGVPRIHSFL-ACNWNRMKSA-N. The full InChI is InChI=1S/C53H33N3S/c1-32-14-13-17-34(30-32)51-54-50(33-15-3-2-4-16-33)55-52(56-51)35-26-27-39-37-19-6-5-18-36(37)38-20-7-10-23-42(38)53(45(39)31-35)43-24-11-8-21-40(43)48-44(53)28-29-47-49(48)41-22-9-12-25-46(41)57-47/h2-31H,1H3/i2D,3D,4D,13D,14D,15D,16D,17D,30D.

What are the key properties of 2-(2,3,4,5,6-pentadeuteriophenyl)-4-spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl-6-(2,3,4,6-tetradeuterio-5-methylphenyl)-1,3,5-triazine?

2-(2,3,4,5,6-pentadeuteriophenyl)-4-spiro[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl-6-(2,3,4,6-tetradeuterio-5-methylphenyl)-1,3,5-triazine has a molecular weight of 752.99 g/mol, XLogP of 13.56, 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[9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl-6-(2,3,4,6-tetradeuterio-5-methylphenyl)-1,3,5-triazine is sourced from PubChem (CID 158931606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).