12-[2-[4-dibenzothiophen-3-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]-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

C₄₇H₂₈N₄S — CID 155789224

About 12-[2-[4-dibenzothiophen-3-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]-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-[2-[4-dibenzothiophen-3-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]-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 155789224) has the molecular formula C₄₇H₂₈N₄S and a molecular weight of 685.87 g/mol. Its IUPAC name is 12-[2-[4-dibenzothiophen-3-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]-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-[2-[4-dibenzothiophen-3-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]-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: 155789224
• Molecular Formula: C₄₇H₂₈N₄S
• Molecular Weight: 685.87 g/mol
• Exact Mass: 685.23
• IUPAC Name: 12-[2-[4-dibenzothiophen-3-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]-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(-c3ccc4c(c3)sc3ccccc34)nc(-c3ccccc3N3c4c(ccc5ccccc45)-c4cccc5cccc3c45)n2)c([2H])c1[2H]
• InChI: InChI=1S/C47H28N4S/c1-2-13-31(14-3-1)45-48-46(32-25-26-35-34-18-7-9-23-41(34)52-42(35)28-32)50-47(49-45)38-19-6-8-21-39(38)51-40-22-11-16-30-15-10-20-36(43(30)40)37-27-24-29-12-4-5-17-33(29)44(37)51/h1-28H/i1D,2D,3D,13D,14D
• InChIKey: QNPDYIXVBOQFEQ-NDWIIPQNSA-N
• XLogP: 13.00
• TPSA: 41.91 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.87
LogP ≤ 5	13.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 12-[2-[4-dibenzothiophen-3-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]-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-[2-[4-dibenzothiophen-3-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]-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 155789224) is 12-[2-[4-dibenzothiophen-3-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]-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-[2-[4-dibenzothiophen-3-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]-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-[2-[4-dibenzothiophen-3-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]-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(-c3ccc4c(c3)sc3ccccc34)nc(-c3ccccc3N3c4c(ccc5ccccc45)-c4cccc5cccc3c45)n2)c([2H])c1[2H].

What is the InChIKey of 12-[2-[4-dibenzothiophen-3-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]-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 QNPDYIXVBOQFEQ-NDWIIPQNSA-N. The full InChI is InChI=1S/C47H28N4S/c1-2-13-31(14-3-1)45-48-46(32-25-26-35-34-18-7-9-23-41(34)52-42(35)28-32)50-47(49-45)38-19-6-8-21-39(38)51-40-22-11-16-30-15-10-20-36(43(30)40)37-27-24-29-12-4-5-17-33(29)44(37)51/h1-28H/i1D,2D,3D,13D,14D.

What are the key properties of 12-[2-[4-dibenzothiophen-3-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]-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-[2-[4-dibenzothiophen-3-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]-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 685.87 g/mol, XLogP of 13.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[2-[4-dibenzothiophen-3-yl-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]phenyl]-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 155789224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155789224 — identifiers, structure, computed properties (public domain)

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