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

C45H26N4O2 — CID 165165860

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

5-[7-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-[1]benzofuro[3,2-c]carbazole (PubChem CID 165165860) has the molecular formula C45H26N4O2 and a molecular weight of 659.76 g/mol. Its IUPAC name is 5-[7-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-[1]benzofuro[3,2-c]carbazole.

Molecular Properties

• Compound Name: 5-[7-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-[1]benzofuro[3,2-c]carbazole
• PubChem CID: 165165860
• Molecular Formula: C45H26N4O2
• Molecular Weight: 659.76 g/mol
• Exact Mass: 659.24
• IUPAC Name: 5-[7-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-[1]benzofuro[3,2-c]carbazole
• SMILES: [2H]c1c([2H])c([2H])c(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)oc3ccc(-n5c6ccccc6c6c7oc8ccccc8c7ccc65)cc34)n2)c([2H])c1[2H]
• InChI: InChI=1S/C45H26N4O2/c1-3-11-27(12-4-1)43-46-44(28-13-5-2-6-14-28)48-45(47-43)29-19-21-32-35-26-30(20-24-39(35)50-40(32)25-29)49-36-17-9-7-16-34(36)41-37(49)23-22-33-31-15-8-10-18-38(31)51-42(33)41/h1-26H/i1D,3D,4D,11D,12D
• InChIKey: ZHXIBACAYZFWFM-KTRFVSTQSA-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 5-[7-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-[1]benzofuro[3,2-c]carbazole?

The IUPAC name of 5-[7-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-[1]benzofuro[3,2-c]carbazole (CID 165165860) is 5-[7-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-[1]benzofuro[3,2-c]carbazole.

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

The canonical SMILES for 5-[7-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-[1]benzofuro[3,2-c]carbazole is [2H]c1c([2H])c([2H])c(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)oc3ccc(-n5c6ccccc6c6c7oc8ccccc8c7ccc65)cc34)n2)c([2H])c1[2H].

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

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

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

5-[7-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-[1]benzofuro[3,2-c]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 5-[7-[4-(2,3,4,5,6-pentadeuteriophenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-[1]benzofuro[3,2-c]carbazole is sourced from PubChem (CID 165165860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).