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

C45H26N4O2 — CID 168770005

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

1,2,3,4,5,6,7,8-octadeuterio-9-[4-(7-dibenzofuran-4-yldibenzofuran-2-yl)-6-phenyl-1,3,5-triazin-2-yl]carbazole (PubChem CID 168770005) has the molecular formula C45H26N4O2 and a molecular weight of 662.78 g/mol. Its IUPAC name is 1,2,3,4,5,6,7,8-octadeuterio-9-[4-(7-dibenzofuran-4-yldibenzofuran-2-yl)-6-phenyl-1,3,5-triazin-2-yl]carbazole.

Molecular Properties

• Compound Name: 1,2,3,4,5,6,7,8-octadeuterio-9-[4-(7-dibenzofuran-4-yldibenzofuran-2-yl)-6-phenyl-1,3,5-triazin-2-yl]carbazole
• PubChem CID: 168770005
• Molecular Formula: C45H26N4O2
• Molecular Weight: 662.78 g/mol
• Exact Mass: 662.26
• IUPAC Name: 1,2,3,4,5,6,7,8-octadeuterio-9-[4-(7-dibenzofuran-4-yldibenzofuran-2-yl)-6-phenyl-1,3,5-triazin-2-yl]carbazole
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1nc(-c2ccccc2)nc(-c2ccc3oc4cc(-c5cccc6c5oc5ccccc56)ccc4c3c2)n1
• InChI: InChI=1S/C45H26N4O2/c1-2-11-27(12-3-1)43-46-44(48-45(47-43)49-37-18-7-4-13-31(37)32-14-5-8-19-38(32)49)29-22-24-40-36(25-29)34-23-21-28(26-41(34)50-40)30-16-10-17-35-33-15-6-9-20-39(33)51-42(30)35/h1-26H/i4D,5D,7D,8D,13D,14D,18D,19D
• InChIKey: QHODVEFMJUELGJ-QFRVDIDMSA-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	662.78
LogP ≤ 5	11.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1,2,3,4,5,6,7,8-octadeuterio-9-[4-(7-dibenzofuran-4-yldibenzofuran-2-yl)-6-phenyl-1,3,5-triazin-2-yl]carbazole (CID 168770005) is 1,2,3,4,5,6,7,8-octadeuterio-9-[4-(7-dibenzofuran-4-yldibenzofuran-2-yl)-6-phenyl-1,3,5-triazin-2-yl]carbazole.

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

The canonical SMILES for 1,2,3,4,5,6,7,8-octadeuterio-9-[4-(7-dibenzofuran-4-yldibenzofuran-2-yl)-6-phenyl-1,3,5-triazin-2-yl]carbazole is [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1nc(-c2ccccc2)nc(-c2ccc3oc4cc(-c5cccc6c5oc5ccccc56)ccc4c3c2)n1.

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

The InChIKey is QHODVEFMJUELGJ-QFRVDIDMSA-N. The full InChI is InChI=1S/C45H26N4O2/c1-2-11-27(12-3-1)43-46-44(48-45(47-43)49-37-18-7-4-13-31(37)32-14-5-8-19-38(32)49)29-22-24-40-36(25-29)34-23-21-28(26-41(34)50-40)30-16-10-17-35-33-15-6-9-20-39(33)51-42(30)35/h1-26H/i4D,5D,7D,8D,13D,14D,18D,19D.

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

1,2,3,4,5,6,7,8-octadeuterio-9-[4-(7-dibenzofuran-4-yldibenzofuran-2-yl)-6-phenyl-1,3,5-triazin-2-yl]carbazole has a molecular weight of 662.78 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 1,2,3,4,5,6,7,8-octadeuterio-9-[4-(7-dibenzofuran-4-yldibenzofuran-2-yl)-6-phenyl-1,3,5-triazin-2-yl]carbazole is sourced from PubChem (CID 168770005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).