12-[4-dibenzothiophen-2-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene

C₄₁H₂₄N₄S — CID 155789197

About 12-[4-dibenzothiophen-2-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene

12-[4-dibenzothiophen-2-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene (PubChem CID 155789197) has the molecular formula C₄₁H₂₄N₄S and a molecular weight of 609.77 g/mol. Its IUPAC name is 12-[4-dibenzothiophen-2-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene.

Molecular Properties

• Compound Name: 12-[4-dibenzothiophen-2-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene
• PubChem CID: 155789197
• Molecular Formula: C₄₁H₂₄N₄S
• Molecular Weight: 609.77 g/mol
• Exact Mass: 609.20
• IUPAC Name: 12-[4-dibenzothiophen-2-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene
• SMILES: [2H]c1c([2H])c([2H])c(-c2nc(-c3ccc4sc5ccccc5c4c3)nc(N3c4c(ccc5ccccc45)-c4cccc5cccc3c45)n2)c([2H])c1[2H]
• InChI: InChI=1S/C41H24N4S/c1-2-11-27(12-3-1)39-42-40(28-21-23-36-33(24-28)30-16-6-7-19-35(30)46-36)44-41(43-39)45-34-18-9-14-26-13-8-17-31(37(26)34)32-22-20-25-10-4-5-15-29(25)38(32)45/h1-24H/i1D,2D,3D,11D,12D
• InChIKey: YKTLWSMGSNUNQB-QJJXXHCMSA-N
• XLogP: 11.33
• TPSA: 41.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.77
LogP ≤ 5	11.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 12-[4-dibenzothiophen-2-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene?

The IUPAC name of 12-[4-dibenzothiophen-2-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene (CID 155789197) is 12-[4-dibenzothiophen-2-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene.

What is the SMILES notation for 12-[4-dibenzothiophen-2-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene?

The canonical SMILES for 12-[4-dibenzothiophen-2-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene is [2H]c1c([2H])c([2H])c(-c2nc(-c3ccc4sc5ccccc5c4c3)nc(N3c4c(ccc5ccccc45)-c4cccc5cccc3c45)n2)c([2H])c1[2H].

What is the InChIKey of 12-[4-dibenzothiophen-2-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene?

The InChIKey is YKTLWSMGSNUNQB-QJJXXHCMSA-N. The full InChI is InChI=1S/C41H24N4S/c1-2-11-27(12-3-1)39-42-40(28-21-23-36-33(24-28)30-16-6-7-19-35(30)46-36)44-41(43-39)45-34-18-9-14-26-13-8-17-31(37(26)34)32-22-20-25-10-4-5-15-29(25)38(32)45/h1-24H/i1D,2D,3D,11D,12D.

What are the key properties of 12-[4-dibenzothiophen-2-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene?

12-[4-dibenzothiophen-2-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene has a molecular weight of 609.77 g/mol, XLogP of 11.33, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[4-dibenzothiophen-2-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-12-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13,15,17(21),18-decaene is sourced from PubChem (CID 155789197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155789197 — identifiers, structure, computed properties (public domain)

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