1,2,3,4,5,6,7,8-octadeuterio-9-[2-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-6-[4-(4-phenylphenyl)phenyl]phenyl]carbazole

C57H36N4O — CID 176849595

About 1,2,3,4,5,6,7,8-octadeuterio-9-[2-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-6-[4-(4-phenylphenyl)phenyl]phenyl]carbazole

1,2,3,4,5,6,7,8-octadeuterio-9-[2-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-6-[4-(4-phenylphenyl)phenyl]phenyl]carbazole (PubChem CID 176849595) has the molecular formula C57H36N4O and a molecular weight of 800.99 g/mol. Its IUPAC name is 1,2,3,4,5,6,7,8-octadeuterio-9-[2-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-6-[4-(4-phenylphenyl)phenyl]phenyl]carbazole.

Molecular Properties

• Compound Name: 1,2,3,4,5,6,7,8-octadeuterio-9-[2-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-6-[4-(4-phenylphenyl)phenyl]phenyl]carbazole
• PubChem CID: 176849595
• Molecular Formula: C57H36N4O
• Molecular Weight: 800.99 g/mol
• Exact Mass: 800.34
• IUPAC Name: 1,2,3,4,5,6,7,8-octadeuterio-9-[2-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-6-[4-(4-phenylphenyl)phenyl]phenyl]carbazole
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1c(-c2ccc(-c3ccc(-c4ccccc4)cc3)cc2)cccc1-c1nc(-c2ccccc2)nc(-c2ccc3c(c2)oc2ccccc23)n1
• InChI: InChI=1S/C57H36N4O/c1-3-14-37(15-4-1)38-26-28-39(29-27-38)40-30-32-41(33-31-40)44-21-13-22-49(54(44)61-50-23-10-7-18-45(50)46-19-8-11-24-51(46)61)57-59-55(42-16-5-2-6-17-42)58-56(60-57)43-34-35-48-47-20-9-12-25-52(47)62-53(48)36-43/h1-36H/i7D,8D,10D,11D,18D,19D,23D,24D
• InChIKey: GLCNZKOIASSBOY-ZMXRUENESA-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	800.99
LogP ≤ 5	14.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1,2,3,4,5,6,7,8-octadeuterio-9-[2-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-6-[4-(4-phenylphenyl)phenyl]phenyl]carbazole (CID 176849595) is 1,2,3,4,5,6,7,8-octadeuterio-9-[2-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-6-[4-(4-phenylphenyl)phenyl]phenyl]carbazole.

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

The canonical SMILES for 1,2,3,4,5,6,7,8-octadeuterio-9-[2-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-6-[4-(4-phenylphenyl)phenyl]phenyl]carbazole is [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1c(-c2ccc(-c3ccc(-c4ccccc4)cc3)cc2)cccc1-c1nc(-c2ccccc2)nc(-c2ccc3c(c2)oc2ccccc23)n1.

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

The InChIKey is GLCNZKOIASSBOY-ZMXRUENESA-N. The full InChI is InChI=1S/C57H36N4O/c1-3-14-37(15-4-1)38-26-28-39(29-27-38)40-30-32-41(33-31-40)44-21-13-22-49(54(44)61-50-23-10-7-18-45(50)46-19-8-11-24-51(46)61)57-59-55(42-16-5-2-6-17-42)58-56(60-57)43-34-35-48-47-20-9-12-25-52(47)62-53(48)36-43/h1-36H/i7D,8D,10D,11D,18D,19D,23D,24D.

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

1,2,3,4,5,6,7,8-octadeuterio-9-[2-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-6-[4-(4-phenylphenyl)phenyl]phenyl]carbazole has a molecular weight of 800.99 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 1,2,3,4,5,6,7,8-octadeuterio-9-[2-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-6-[4-(4-phenylphenyl)phenyl]phenyl]carbazole is sourced from PubChem (CID 176849595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).