2-(2,3,4,5,6-pentadeuteriophenyl)-4-spiro[10-oxa-21-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-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

C53H33N3OS — CID 162170357

About 2-(2,3,4,5,6-pentadeuteriophenyl)-4-spiro[10-oxa-21-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-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[10-oxa-21-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-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 162170357) has the molecular formula C53H33N3OS and a molecular weight of 768.99 g/mol. Its IUPAC name is 2-(2,3,4,5,6-pentadeuteriophenyl)-4-spiro[10-oxa-21-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-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[10-oxa-21-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-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: 162170357
• Molecular Formula: C53H33N3OS
• Molecular Weight: 768.99 g/mol
• Exact Mass: 768.29
• IUPAC Name: 2-(2,3,4,5,6-pentadeuteriophenyl)-4-spiro[10-oxa-21-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-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(c5ccccc5Sc5cc6c(cc53)oc3ccccc36)c3ccccc3-c3ccccc3-4)nc(-c3c([2H])c([2H])c([2H])c(C)c3[2H])n2)c([2H])c1[2H]
• InChI: InChI=1S/C53H33N3OS/c1-32-14-13-17-34(28-32)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)38-20-7-9-22-42(38)53(44(39)29-35)43-23-10-12-25-48(43)58-49-30-41-40-21-8-11-24-46(40)57-47(41)31-45(49)53/h2-31H,1H3/i2D,3D,4D,13D,14D,15D,16D,17D,28D
• InChIKey: YHWZEPWCTNEPNE-XRIYVMBPSA-N
• XLogP: 13.58
• TPSA: 51.81 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.99
LogP ≤ 5	13.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(2,3,4,5,6-pentadeuteriophenyl)-4-spiro[10-oxa-21-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-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[10-oxa-21-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-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 162170357) is 2-(2,3,4,5,6-pentadeuteriophenyl)-4-spiro[10-oxa-21-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-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[10-oxa-21-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-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[10-oxa-21-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-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(c5ccccc5Sc5cc6c(cc53)oc3ccccc36)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[10-oxa-21-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-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 YHWZEPWCTNEPNE-XRIYVMBPSA-N. The full InChI is InChI=1S/C53H33N3OS/c1-32-14-13-17-34(28-32)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)38-20-7-9-22-42(38)53(44(39)29-35)43-23-10-12-25-48(43)58-49-30-41-40-21-8-11-24-46(40)57-47(41)31-45(49)53/h2-31H,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[10-oxa-21-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-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[10-oxa-21-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-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 768.99 g/mol, XLogP of 13.58, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,3,4,5,6-pentadeuteriophenyl)-4-spiro[10-oxa-21-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-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 162170357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).