1,3,4,5,6,8-hexadeuterio-9-[7-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-phenyldibenzofuran-2-yl]carbazole

C57H36N4O — CID 169007885

About 1,3,4,5,6,8-hexadeuterio-9-[7-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-phenyldibenzofuran-2-yl]carbazole

1,3,4,5,6,8-hexadeuterio-9-[7-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-phenyldibenzofuran-2-yl]carbazole (PubChem CID 169007885) has the molecular formula C57H36N4O and a molecular weight of 798.98 g/mol. Its IUPAC name is 1,3,4,5,6,8-hexadeuterio-9-[7-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-phenyldibenzofuran-2-yl]carbazole.

Molecular Properties

• Compound Name: 1,3,4,5,6,8-hexadeuterio-9-[7-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-phenyldibenzofuran-2-yl]carbazole
• PubChem CID: 169007885
• Molecular Formula: C57H36N4O
• Molecular Weight: 798.98 g/mol
• Exact Mass: 798.33
• IUPAC Name: 1,3,4,5,6,8-hexadeuterio-9-[7-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-phenyldibenzofuran-2-yl]carbazole
• SMILES: [2H]c1cc([2H])c2c(c1[2H])c1c([2H])c([2H])cc([2H])c1n2-c1cc(-c2ccccc2)c2oc3cc(-c4cccc(-c5cccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c5)c4)ccc3c2c1
• InChI: InChI=1S/C57H36N4O/c1-4-16-37(17-5-1)49-35-45(61-51-28-12-10-26-46(51)47-27-11-13-29-52(47)61)36-50-48-31-30-43(34-53(48)62-54(49)50)41-23-14-22-40(32-41)42-24-15-25-44(33-42)57-59-55(38-18-6-2-7-19-38)58-56(60-57)39-20-8-3-9-21-39/h1-36H/i10D,11D,26D,27D,28D,29D
• InChIKey: SCWHSUFUPUATES-SAAPVWCOSA-N
• XLogP: 14.87
• TPSA: 56.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.98
LogP ≤ 5	14.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1,3,4,5,6,8-hexadeuterio-9-[7-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-phenyldibenzofuran-2-yl]carbazole?

The IUPAC name of 1,3,4,5,6,8-hexadeuterio-9-[7-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-phenyldibenzofuran-2-yl]carbazole (CID 169007885) is 1,3,4,5,6,8-hexadeuterio-9-[7-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-phenyldibenzofuran-2-yl]carbazole.

What is the SMILES notation for 1,3,4,5,6,8-hexadeuterio-9-[7-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-phenyldibenzofuran-2-yl]carbazole?

The canonical SMILES for 1,3,4,5,6,8-hexadeuterio-9-[7-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-phenyldibenzofuran-2-yl]carbazole is [2H]c1cc([2H])c2c(c1[2H])c1c([2H])c([2H])cc([2H])c1n2-c1cc(-c2ccccc2)c2oc3cc(-c4cccc(-c5cccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c5)c4)ccc3c2c1.

What is the InChIKey of 1,3,4,5,6,8-hexadeuterio-9-[7-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-phenyldibenzofuran-2-yl]carbazole?

The InChIKey is SCWHSUFUPUATES-SAAPVWCOSA-N. The full InChI is InChI=1S/C57H36N4O/c1-4-16-37(17-5-1)49-35-45(61-51-28-12-10-26-46(51)47-27-11-13-29-52(47)61)36-50-48-31-30-43(34-53(48)62-54(49)50)41-23-14-22-40(32-41)42-24-15-25-44(33-42)57-59-55(38-18-6-2-7-19-38)58-56(60-57)39-20-8-3-9-21-39/h1-36H/i10D,11D,26D,27D,28D,29D.

What are the key properties of 1,3,4,5,6,8-hexadeuterio-9-[7-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-phenyldibenzofuran-2-yl]carbazole?

1,3,4,5,6,8-hexadeuterio-9-[7-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-phenyldibenzofuran-2-yl]carbazole has a molecular weight of 798.98 g/mol, XLogP of 14.87, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3,4,5,6,8-hexadeuterio-9-[7-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-4-phenyldibenzofuran-2-yl]carbazole is sourced from PubChem (CID 169007885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).