7-[4-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-b]carbazole

C45H26N4O2 — CID 164932811

About 7-[4-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-b]carbazole

7-[4-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-b]carbazole (PubChem CID 164932811) has the molecular formula C45H26N4O2 and a molecular weight of 659.76 g/mol. Its IUPAC name is 7-[4-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-b]carbazole.

Molecular Properties

• Compound Name: 7-[4-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-b]carbazole
• PubChem CID: 164932811
• Molecular Formula: C45H26N4O2
• Molecular Weight: 659.76 g/mol
• Exact Mass: 659.24
• IUPAC Name: 7-[4-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-b]carbazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2cccc3oc4cc(-c5nc(-c6ccccc6)nc(-n6c7ccccc7c7cc8c(cc76)oc6ccccc68)n5)ccc4c23)c([2H])c1[2H]
• InChI: InChI=1S/C45H26N4O2/c1-3-12-27(13-4-1)30-18-11-21-39-42(30)33-23-22-29(24-40(33)51-39)44-46-43(28-14-5-2-6-15-28)47-45(48-44)49-36-19-9-7-16-31(36)34-25-35-32-17-8-10-20-38(32)50-41(35)26-37(34)49/h1-26H/i1D,3D,4D,12D,13D
• InChIKey: SFSAMLCCXSDKEX-ZILYGSRPSA-N
• XLogP: 11.77
• TPSA: 69.88 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.76
LogP ≤ 5	11.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 7-[4-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-b]carbazole (CID 164932811) is 7-[4-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-b]carbazole.

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

The canonical SMILES for 7-[4-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-b]carbazole is [2H]c1c([2H])c([2H])c(-c2cccc3oc4cc(-c5nc(-c6ccccc6)nc(-n6c7ccccc7c7cc8c(cc76)oc6ccccc68)n5)ccc4c23)c([2H])c1[2H].

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

The InChIKey is SFSAMLCCXSDKEX-ZILYGSRPSA-N. The full InChI is InChI=1S/C45H26N4O2/c1-3-12-27(13-4-1)30-18-11-21-39-42(30)33-23-22-29(24-40(33)51-39)44-46-43(28-14-5-2-6-15-28)47-45(48-44)49-36-19-9-7-16-31(36)34-25-35-32-17-8-10-20-38(32)50-41(35)26-37(34)49/h1-26H/i1D,3D,4D,12D,13D.

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

7-[4-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-b]carbazole has a molecular weight of 659.76 g/mol, XLogP of 11.77, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-[1]benzofuro[2,3-b]carbazole is sourced from PubChem (CID 164932811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).