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

C57H36N4O — CID 177292415

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

1,2,3,4,5,6,7,8-octadeuterio-9-[5-(8-phenyldibenzofuran-2-yl)-2-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole (PubChem CID 177292415) 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-[5-(8-phenyldibenzofuran-2-yl)-2-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole.

Molecular Properties

• Compound Name: 1,2,3,4,5,6,7,8-octadeuterio-9-[5-(8-phenyldibenzofuran-2-yl)-2-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole
• PubChem CID: 177292415
• 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-[5-(8-phenyldibenzofuran-2-yl)-2-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1cc(-c2ccc3oc4ccc(-c5ccccc5)cc4c3c2)ccc1-c1nc(-c2ccccc2)nc(-c2ccc(-c3ccccc3)cc2)n1
• InChI: InChI=1S/C57H36N4O/c1-4-14-37(15-5-1)39-24-26-41(27-25-39)56-58-55(40-18-8-3-9-19-40)59-57(60-56)47-31-28-44(36-52(47)61-50-22-12-10-20-45(50)46-21-11-13-23-51(46)61)43-30-33-54-49(35-43)48-34-42(29-32-53(48)62-54)38-16-6-2-7-17-38/h1-36H/i10D,11D,12D,13D,20D,21D,22D,23D
• InChIKey: OWNQSJXWLWKKBN-XZGPVWAQSA-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-[5-(8-phenyldibenzofuran-2-yl)-2-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole?

The IUPAC name of 1,2,3,4,5,6,7,8-octadeuterio-9-[5-(8-phenyldibenzofuran-2-yl)-2-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole (CID 177292415) is 1,2,3,4,5,6,7,8-octadeuterio-9-[5-(8-phenyldibenzofuran-2-yl)-2-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole.

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

The canonical SMILES for 1,2,3,4,5,6,7,8-octadeuterio-9-[5-(8-phenyldibenzofuran-2-yl)-2-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole is [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1cc(-c2ccc3oc4ccc(-c5ccccc5)cc4c3c2)ccc1-c1nc(-c2ccccc2)nc(-c2ccc(-c3ccccc3)cc2)n1.

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

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

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

1,2,3,4,5,6,7,8-octadeuterio-9-[5-(8-phenyldibenzofuran-2-yl)-2-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]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-[5-(8-phenyldibenzofuran-2-yl)-2-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole is sourced from PubChem (CID 177292415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).