9-phenyl-3-[9-[4-phenyl-6-(6-phenyldibenzothiophen-4-yl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]carbazole

C57H34N4OS — CID 129291950

About 9-phenyl-3-[9-[4-phenyl-6-(6-phenyldibenzothiophen-4-yl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]carbazole

9-phenyl-3-[9-[4-phenyl-6-(6-phenyldibenzothiophen-4-yl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]carbazole (PubChem CID 129291950) has the molecular formula C57H34N4OS and a molecular weight of 822.99 g/mol. Its IUPAC name is 9-phenyl-3-[9-[4-phenyl-6-(6-phenyldibenzothiophen-4-yl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]carbazole.

Molecular Properties

• Compound Name: 9-phenyl-3-[9-[4-phenyl-6-(6-phenyldibenzothiophen-4-yl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]carbazole
• PubChem CID: 129291950
• Molecular Formula: C57H34N4OS
• Molecular Weight: 822.99 g/mol
• Exact Mass: 822.25
• IUPAC Name: 9-phenyl-3-[9-[4-phenyl-6-(6-phenyldibenzothiophen-4-yl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]carbazole
• SMILES: c1ccc(-c2nc(-c3cccc4c3sc3c(-c5ccccc5)cccc34)nc(-c3cccc4oc5ccc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)cc5c34)n2)cc1
• InChI: InChI=1S/C57H34N4OS/c1-4-15-35(16-5-1)40-22-12-23-42-43-24-13-26-45(54(43)63-53(40)42)57-59-55(36-17-6-2-7-18-36)58-56(60-57)44-25-14-28-51-52(44)47-34-38(30-32-50(47)62-51)37-29-31-49-46(33-37)41-21-10-11-27-48(41)61(49)39-19-8-3-9-20-39/h1-34H
• InChIKey: YHUZUKFAVVDQPE-UHFFFAOYSA-N
• XLogP: 15.57
• TPSA: 56.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	822.99
LogP ≤ 5	15.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 9-phenyl-3-[9-[4-phenyl-6-(6-phenyldibenzothiophen-4-yl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]carbazole?

The IUPAC name of 9-phenyl-3-[9-[4-phenyl-6-(6-phenyldibenzothiophen-4-yl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]carbazole (CID 129291950) is 9-phenyl-3-[9-[4-phenyl-6-(6-phenyldibenzothiophen-4-yl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]carbazole.

What is the SMILES notation for 9-phenyl-3-[9-[4-phenyl-6-(6-phenyldibenzothiophen-4-yl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]carbazole?

The canonical SMILES for 9-phenyl-3-[9-[4-phenyl-6-(6-phenyldibenzothiophen-4-yl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]carbazole is c1ccc(-c2nc(-c3cccc4c3sc3c(-c5ccccc5)cccc34)nc(-c3cccc4oc5ccc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)cc5c34)n2)cc1.

What is the InChIKey of 9-phenyl-3-[9-[4-phenyl-6-(6-phenyldibenzothiophen-4-yl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]carbazole?

The InChIKey is YHUZUKFAVVDQPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H34N4OS/c1-4-15-35(16-5-1)40-22-12-23-42-43-24-13-26-45(54(43)63-53(40)42)57-59-55(36-17-6-2-7-18-36)58-56(60-57)44-25-14-28-51-52(44)47-34-38(30-32-50(47)62-51)37-29-31-49-46(33-37)41-21-10-11-27-48(41)61(49)39-19-8-3-9-20-39/h1-34H.

What are the key properties of 9-phenyl-3-[9-[4-phenyl-6-(6-phenyldibenzothiophen-4-yl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]carbazole?

9-phenyl-3-[9-[4-phenyl-6-(6-phenyldibenzothiophen-4-yl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]carbazole has a molecular weight of 822.99 g/mol, XLogP of 15.57, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-phenyl-3-[9-[4-phenyl-6-(6-phenyldibenzothiophen-4-yl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]carbazole is sourced from PubChem (CID 129291950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).