12-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]-6-phenyldibenzothiophen-2-yl]-11-phenylindolo[2,3-a]carbazole

C57H35N5S — CID 162780300

About 12-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]-6-phenyldibenzothiophen-2-yl]-11-phenylindolo[2,3-a]carbazole

12-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]-6-phenyldibenzothiophen-2-yl]-11-phenylindolo[2,3-a]carbazole (PubChem CID 162780300) has the molecular formula C57H35N5S and a molecular weight of 827.04 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]-11-phenylindolo[2,3-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]-11-phenylindolo[2,3-a]carbazole
• PubChem CID: 162780300
• Molecular Formula: C57H35N5S
• Molecular Weight: 827.04 g/mol
• Exact Mass: 826.29
• IUPAC Name: 12-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]-6-phenyldibenzothiophen-2-yl]-11-phenylindolo[2,3-a]carbazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2nc(-c3ccccc3)nc(-c3cc(-n4c5ccccc5c5ccc6c7ccccc7n(-c7ccccc7)c6c54)cc4c3sc3c(-c5ccccc5)cccc34)n2)c([2H])c1[2H]
• InChI: InChI=1S/C57H35N5S/c1-5-18-36(19-6-1)41-28-17-29-46-47-34-40(35-48(54(47)63-53(41)46)57-59-55(37-20-7-2-8-21-37)58-56(60-57)38-22-9-3-10-23-38)62-50-31-16-14-27-43(50)45-33-32-44-42-26-13-15-30-49(42)61(51(44)52(45)62)39-24-11-4-12-25-39/h1-35H/i2D,7D,8D,20D,21D
• InChIKey: TUIMKKKWFGMZJR-QNBZMXBHSA-N
• XLogP: 15.10
• TPSA: 48.53 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	827.04
LogP ≤ 5	15.10
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]-11-phenylindolo[2,3-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]-11-phenylindolo[2,3-a]carbazole (CID 162780300) is 12-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]-6-phenyldibenzothiophen-2-yl]-11-phenylindolo[2,3-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]-11-phenylindolo[2,3-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]-11-phenylindolo[2,3-a]carbazole is [2H]c1c([2H])c([2H])c(-c2nc(-c3ccccc3)nc(-c3cc(-n4c5ccccc5c5ccc6c7ccccc7n(-c7ccccc7)c6c54)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]-11-phenylindolo[2,3-a]carbazole?

The InChIKey is TUIMKKKWFGMZJR-QNBZMXBHSA-N. The full InChI is InChI=1S/C57H35N5S/c1-5-18-36(19-6-1)41-28-17-29-46-47-34-40(35-48(54(47)63-53(41)46)57-59-55(37-20-7-2-8-21-37)58-56(60-57)38-22-9-3-10-23-38)62-50-31-16-14-27-43(50)45-33-32-44-42-26-13-15-30-49(42)61(51(44)52(45)62)39-24-11-4-12-25-39/h1-35H/i2D,7D,8D,20D,21D.

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]-11-phenylindolo[2,3-a]carbazole?

12-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]-6-phenyldibenzothiophen-2-yl]-11-phenylindolo[2,3-a]carbazole has a molecular weight of 827.04 g/mol, XLogP of 15.10, 6 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]-11-phenylindolo[2,3-a]carbazole is sourced from PubChem (CID 162780300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).