9-[4-(2-carbazol-9-yl-8-phenyldibenzothiophen-4-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2-phenylcarbazole

C57H35N5S — CID 162780614

About 9-[4-(2-carbazol-9-yl-8-phenyldibenzothiophen-4-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2-phenylcarbazole

9-[4-(2-carbazol-9-yl-8-phenyldibenzothiophen-4-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2-phenylcarbazole (PubChem CID 162780614) has the molecular formula C57H35N5S and a molecular weight of 827.04 g/mol. Its IUPAC name is 9-[4-(2-carbazol-9-yl-8-phenyldibenzothiophen-4-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2-phenylcarbazole.

Molecular Properties

• Compound Name: 9-[4-(2-carbazol-9-yl-8-phenyldibenzothiophen-4-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2-phenylcarbazole
• PubChem CID: 162780614
• Molecular Formula: C57H35N5S
• Molecular Weight: 827.04 g/mol
• Exact Mass: 826.29
• IUPAC Name: 9-[4-(2-carbazol-9-yl-8-phenyldibenzothiophen-4-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2-phenylcarbazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2nc(-c3cc(-n4c5ccccc5c5ccccc54)cc4c3sc3ccc(-c5ccccc5)cc34)nc(-n3c4ccccc4c4ccc(-c5ccccc5)cc43)n2)c([2H])c1[2H]
• InChI: InChI=1S/C57H35N5S/c1-4-16-36(17-5-1)39-29-31-53-46(32-39)47-34-41(61-49-25-13-10-22-42(49)43-23-11-14-26-50(43)61)35-48(54(47)63-53)56-58-55(38-20-8-3-9-21-38)59-57(60-56)62-51-27-15-12-24-44(51)45-30-28-40(33-52(45)62)37-18-6-2-7-19-37/h1-35H/i3D,8D,9D,20D,21D
• InChIKey: KVVNXESZYOWBKE-YBWSHAMKSA-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 9-[4-(2-carbazol-9-yl-8-phenyldibenzothiophen-4-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2-phenylcarbazole?

The IUPAC name of 9-[4-(2-carbazol-9-yl-8-phenyldibenzothiophen-4-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2-phenylcarbazole (CID 162780614) is 9-[4-(2-carbazol-9-yl-8-phenyldibenzothiophen-4-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2-phenylcarbazole.

What is the SMILES notation for 9-[4-(2-carbazol-9-yl-8-phenyldibenzothiophen-4-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2-phenylcarbazole?

The canonical SMILES for 9-[4-(2-carbazol-9-yl-8-phenyldibenzothiophen-4-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2-phenylcarbazole is [2H]c1c([2H])c([2H])c(-c2nc(-c3cc(-n4c5ccccc5c5ccccc54)cc4c3sc3ccc(-c5ccccc5)cc34)nc(-n3c4ccccc4c4ccc(-c5ccccc5)cc43)n2)c([2H])c1[2H].

What is the InChIKey of 9-[4-(2-carbazol-9-yl-8-phenyldibenzothiophen-4-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2-phenylcarbazole?

The InChIKey is KVVNXESZYOWBKE-YBWSHAMKSA-N. The full InChI is InChI=1S/C57H35N5S/c1-4-16-36(17-5-1)39-29-31-53-46(32-39)47-34-41(61-49-25-13-10-22-42(49)43-23-11-14-26-50(43)61)35-48(54(47)63-53)56-58-55(38-20-8-3-9-21-38)59-57(60-56)62-51-27-15-12-24-44(51)45-30-28-40(33-52(45)62)37-18-6-2-7-19-37/h1-35H/i3D,8D,9D,20D,21D.

What are the key properties of 9-[4-(2-carbazol-9-yl-8-phenyldibenzothiophen-4-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2-phenylcarbazole?

9-[4-(2-carbazol-9-yl-8-phenyldibenzothiophen-4-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2-phenylcarbazole 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 9-[4-(2-carbazol-9-yl-8-phenyldibenzothiophen-4-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-2-phenylcarbazole is sourced from PubChem (CID 162780614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).