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-14,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-yl-6-(2,3,4,6-tetradeuterio-5-methylphenyl)-1,3,5-triazine

C49H31N3OS — CID 162255021

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-14,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-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-14,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-yl-6-(2,3,4,6-tetradeuterio-5-methylphenyl)-1,3,5-triazine (PubChem CID 162255021) has the molecular formula C49H31N3OS and a molecular weight of 718.93 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-14,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-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-14,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-yl-6-(2,3,4,6-tetradeuterio-5-methylphenyl)-1,3,5-triazine
• PubChem CID: 162255021
• Molecular Formula: C49H31N3OS
• Molecular Weight: 718.93 g/mol
• Exact Mass: 718.28
• 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-14,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-yl-6-(2,3,4,6-tetradeuterio-5-methylphenyl)-1,3,5-triazine
• SMILES: [2H]c1c([2H])c([2H])c(-c2nc(-c3ccc4c(c3)C3(c5ccccc5C=C4)c4ccccc4Sc4cc5c(cc43)oc3ccccc35)nc(-c3c([2H])c([2H])c([2H])c(C)c3[2H])n2)c([2H])c1[2H]
• InChI: InChI=1S/C49H31N3OS/c1-30-12-11-16-34(26-30)47-50-46(33-14-3-2-4-15-33)51-48(52-47)35-25-24-32-23-22-31-13-5-7-18-38(31)49(40(32)27-35)39-19-8-10-21-44(39)54-45-28-37-36-17-6-9-20-42(36)53-43(37)29-41(45)49/h2-29H,1H3/i2D,3D,4D,11D,12D,14D,15D,16D,26D
• InChIKey: UQOYVUIKQMUSHF-SXTLABASSA-N
• XLogP: 12.41
• TPSA: 51.81 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.93
LogP ≤ 5	12.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'stilbene', 'substructure': 'N/A'}

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-14,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-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-14,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-yl-6-(2,3,4,6-tetradeuterio-5-methylphenyl)-1,3,5-triazine (CID 162255021) 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-14,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-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-14,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-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-14,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-yl-6-(2,3,4,6-tetradeuterio-5-methylphenyl)-1,3,5-triazine is [2H]c1c([2H])c([2H])c(-c2nc(-c3ccc4c(c3)C3(c5ccccc5C=C4)c4ccccc4Sc4cc5c(cc43)oc3ccccc35)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-14,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-yl-6-(2,3,4,6-tetradeuterio-5-methylphenyl)-1,3,5-triazine?

The InChIKey is UQOYVUIKQMUSHF-SXTLABASSA-N. The full InChI is InChI=1S/C49H31N3OS/c1-30-12-11-16-34(26-30)47-50-46(33-14-3-2-4-15-33)51-48(52-47)35-25-24-32-23-22-31-13-5-7-18-38(31)49(40(32)27-35)39-19-8-10-21-44(39)54-45-28-37-36-17-6-9-20-42(36)53-43(37)29-41(45)49/h2-29H,1H3/i2D,3D,4D,11D,12D,14D,15D,16D,26D.

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-14,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-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-14,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-yl-6-(2,3,4,6-tetradeuterio-5-methylphenyl)-1,3,5-triazine has a molecular weight of 718.93 g/mol, XLogP of 12.41, 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-14,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-yl-6-(2,3,4,6-tetradeuterio-5-methylphenyl)-1,3,5-triazine is sourced from PubChem (CID 162255021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).