12-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]-6-phenyldibenzothiophen-2-yl]-[1]benzofuro[3,2-a]carbazole

C51H30N4OS — CID 162780410

About 12-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]-6-phenyldibenzothiophen-2-yl]-[1]benzofuro[3,2-a]carbazole

12-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]-6-phenyldibenzothiophen-2-yl]-[1]benzofuro[3,2-a]carbazole (PubChem CID 162780410) has the molecular formula C51H30N4OS and a molecular weight of 751.93 g/mol. Its IUPAC name is 12-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]-6-phenyldibenzothiophen-2-yl]-[1]benzofuro[3,2-a]carbazole.

Molecular Properties

• Compound Name: 12-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]-6-phenyldibenzothiophen-2-yl]-[1]benzofuro[3,2-a]carbazole
• PubChem CID: 162780410
• Molecular Formula: C51H30N4OS
• Molecular Weight: 751.93 g/mol
• Exact Mass: 751.25
• IUPAC Name: 12-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]-6-phenyldibenzothiophen-2-yl]-[1]benzofuro[3,2-a]carbazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2nc(-c3ccccc3)nc(-c3cc(-n4c5ccccc5c5ccc6oc7ccccc7c6c54)cc4c3sc3c(-c5ccccc5)cccc34)n2)c([2H])c1[2H]
• InChI: InChI=1S/C51H30N4OS/c1-4-15-31(16-5-1)35-23-14-24-38-40-29-34(55-42-25-12-10-21-36(42)37-27-28-44-45(46(37)55)39-22-11-13-26-43(39)56-44)30-41(48(40)57-47(35)38)51-53-49(32-17-6-2-7-18-32)52-50(54-51)33-19-8-3-9-20-33/h1-30H/i2D,6D,7D,17D,18D
• InChIKey: NDEHFAMFFQQDLB-MSQAAWSKSA-N
• XLogP: 13.90
• TPSA: 56.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	751.93
LogP ≤ 5	13.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 12-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]-6-phenyldibenzothiophen-2-yl]-[1]benzofuro[3,2-a]carbazole?

The IUPAC name of 12-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]-6-phenyldibenzothiophen-2-yl]-[1]benzofuro[3,2-a]carbazole (CID 162780410) is 12-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]-6-phenyldibenzothiophen-2-yl]-[1]benzofuro[3,2-a]carbazole.

What is the SMILES notation for 12-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]-6-phenyldibenzothiophen-2-yl]-[1]benzofuro[3,2-a]carbazole?

The canonical SMILES for 12-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]-6-phenyldibenzothiophen-2-yl]-[1]benzofuro[3,2-a]carbazole is [2H]c1c([2H])c([2H])c(-c2nc(-c3ccccc3)nc(-c3cc(-n4c5ccccc5c5ccc6oc7ccccc7c6c54)cc4c3sc3c(-c5ccccc5)cccc34)n2)c([2H])c1[2H].

What is the InChIKey of 12-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]-6-phenyldibenzothiophen-2-yl]-[1]benzofuro[3,2-a]carbazole?

The InChIKey is NDEHFAMFFQQDLB-MSQAAWSKSA-N. The full InChI is InChI=1S/C51H30N4OS/c1-4-15-31(16-5-1)35-23-14-24-38-40-29-34(55-42-25-12-10-21-36(42)37-27-28-44-45(46(37)55)39-22-11-13-26-43(39)56-44)30-41(48(40)57-47(35)38)51-53-49(32-17-6-2-7-18-32)52-50(54-51)33-19-8-3-9-20-33/h1-30H/i2D,6D,7D,17D,18D.

What are the key properties of 12-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]-6-phenyldibenzothiophen-2-yl]-[1]benzofuro[3,2-a]carbazole?

12-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]-6-phenyldibenzothiophen-2-yl]-[1]benzofuro[3,2-a]carbazole has a molecular weight of 751.93 g/mol, XLogP of 13.90, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]-6-phenyldibenzothiophen-2-yl]-[1]benzofuro[3,2-a]carbazole is sourced from PubChem (CID 162780410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).