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

C57H35N5S — CID 162780364

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

9-[4-(2-carbazol-9-yl-6-phenyldibenzothiophen-4-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-4-phenylcarbazole (PubChem CID 162780364) has the molecular formula C57H35N5S and a molecular weight of 827.04 g/mol. Its IUPAC name is 9-[4-(2-carbazol-9-yl-6-phenyldibenzothiophen-4-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-4-phenylcarbazole.

Molecular Properties

• Compound Name: 9-[4-(2-carbazol-9-yl-6-phenyldibenzothiophen-4-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-4-phenylcarbazole
• PubChem CID: 162780364
• Molecular Formula: C57H35N5S
• Molecular Weight: 827.04 g/mol
• Exact Mass: 826.29
• IUPAC Name: 9-[4-(2-carbazol-9-yl-6-phenyldibenzothiophen-4-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-4-phenylcarbazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2nc(-c3cc(-n4c5ccccc5c5ccccc54)cc4c3sc3c(-c5ccccc5)cccc34)nc(-n3c4ccccc4c4c(-c5ccccc5)cccc43)n2)c([2H])c1[2H]
• InChI: InChI=1S/C57H35N5S/c1-4-18-36(19-5-1)40-27-17-33-51-52(40)45-26-12-15-32-50(45)62(51)57-59-55(38-22-8-3-9-23-38)58-56(60-57)47-35-39(61-48-30-13-10-24-42(48)43-25-11-14-31-49(43)61)34-46-44-29-16-28-41(53(44)63-54(46)47)37-20-6-2-7-21-37/h1-35H/i3D,8D,9D,22D,23D
• InChIKey: HWXLOEYDIOCLPT-VZWRYIGSSA-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-6-phenyldibenzothiophen-4-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-4-phenylcarbazole?

The IUPAC name of 9-[4-(2-carbazol-9-yl-6-phenyldibenzothiophen-4-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-4-phenylcarbazole (CID 162780364) is 9-[4-(2-carbazol-9-yl-6-phenyldibenzothiophen-4-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-4-phenylcarbazole.

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

The canonical SMILES for 9-[4-(2-carbazol-9-yl-6-phenyldibenzothiophen-4-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-4-phenylcarbazole is [2H]c1c([2H])c([2H])c(-c2nc(-c3cc(-n4c5ccccc5c5ccccc54)cc4c3sc3c(-c5ccccc5)cccc34)nc(-n3c4ccccc4c4c(-c5ccccc5)cccc43)n2)c([2H])c1[2H].

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

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

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

9-[4-(2-carbazol-9-yl-6-phenyldibenzothiophen-4-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-4-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-6-phenyldibenzothiophen-4-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]-4-phenylcarbazole is sourced from PubChem (CID 162780364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).