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

C45H28N4O — CID 162780675

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

9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]-6-phenyldibenzofuran-2-yl]carbazole (PubChem CID 162780675) has the molecular formula C45H28N4O and a molecular weight of 645.78 g/mol. Its IUPAC name is 9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]-6-phenyldibenzofuran-2-yl]carbazole.

Molecular Properties

• Compound Name: 9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]-6-phenyldibenzofuran-2-yl]carbazole
• PubChem CID: 162780675
• Molecular Formula: C45H28N4O
• Molecular Weight: 645.78 g/mol
• Exact Mass: 645.26
• IUPAC Name: 9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]-6-phenyldibenzofuran-2-yl]carbazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2nc(-c3ccccc3)nc(-c3cc(-n4c5ccccc5c5ccccc54)cc4c3oc3c(-c5ccccc5)cccc34)n2)c([2H])c1[2H]
• InChI: InChI=1S/C45H28N4O/c1-4-15-29(16-5-1)33-23-14-24-36-37-27-32(49-39-25-12-10-21-34(39)35-22-11-13-26-40(35)49)28-38(42(37)50-41(33)36)45-47-43(30-17-6-2-7-18-30)46-44(48-45)31-19-8-3-9-20-31/h1-28H/i2D,6D,7D,17D,18D
• InChIKey: WTBIAKLIMXSMHM-MSQAAWSKSA-N
• XLogP: 11.54
• TPSA: 56.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.78
LogP ≤ 5	11.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]-6-phenyldibenzofuran-2-yl]carbazole (CID 162780675) is 9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]-6-phenyldibenzofuran-2-yl]carbazole.

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

The canonical SMILES for 9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]-6-phenyldibenzofuran-2-yl]carbazole is [2H]c1c([2H])c([2H])c(-c2nc(-c3ccccc3)nc(-c3cc(-n4c5ccccc5c5ccccc54)cc4c3oc3c(-c5ccccc5)cccc34)n2)c([2H])c1[2H].

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

The InChIKey is WTBIAKLIMXSMHM-MSQAAWSKSA-N. The full InChI is InChI=1S/C45H28N4O/c1-4-15-29(16-5-1)33-23-14-24-36-37-27-32(49-39-25-12-10-21-34(39)35-22-11-13-26-40(35)49)28-38(42(37)50-41(33)36)45-47-43(30-17-6-2-7-18-30)46-44(48-45)31-19-8-3-9-20-31/h1-28H/i2D,6D,7D,17D,18D.

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

9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]-6-phenyldibenzofuran-2-yl]carbazole has a molecular weight of 645.78 g/mol, XLogP of 11.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]-6-phenyldibenzofuran-2-yl]carbazole is sourced from PubChem (CID 162780675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).