9-[1,3,4,6,8,9-hexadeuterio-7-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]carbazole

C51H32N4O — CID 165165853

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

9-[1,3,4,6,8,9-hexadeuterio-7-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]carbazole (PubChem CID 165165853) has the molecular formula C51H32N4O and a molecular weight of 722.88 g/mol. Its IUPAC name is 9-[1,3,4,6,8,9-hexadeuterio-7-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]carbazole.

Molecular Properties

• Compound Name: 9-[1,3,4,6,8,9-hexadeuterio-7-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]carbazole
• PubChem CID: 165165853
• Molecular Formula: C51H32N4O
• Molecular Weight: 722.88 g/mol
• Exact Mass: 722.30
• IUPAC Name: 9-[1,3,4,6,8,9-hexadeuterio-7-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]carbazole
• SMILES: [2H]c1c(-n2c3ccccc3c3ccccc32)c([2H])c2c(oc3c([2H])c(-c4nc(-c5ccc(-c6ccccc6)cc5)nc(-c5cccc(-c6ccccc6)c5)n4)c([2H])c([2H])c32)c1[2H]
• InChI: InChI=1S/C51H32N4O/c1-3-12-33(13-4-1)35-22-24-36(25-23-35)49-52-50(38-17-11-16-37(30-38)34-14-5-2-6-15-34)54-51(53-49)39-26-28-43-44-32-40(27-29-47(44)56-48(43)31-39)55-45-20-9-7-18-41(45)42-19-8-10-21-46(42)55/h1-32H/i26D,27D,28D,29D,31D,32D
• InChIKey: ZGJADBGXYYBXLO-RPONZXTISA-N
• XLogP: 13.20
• TPSA: 56.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.88
LogP ≤ 5	13.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 9-[1,3,4,6,8,9-hexadeuterio-7-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]carbazole (CID 165165853) is 9-[1,3,4,6,8,9-hexadeuterio-7-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]carbazole.

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

The canonical SMILES for 9-[1,3,4,6,8,9-hexadeuterio-7-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]carbazole is [2H]c1c(-n2c3ccccc3c3ccccc32)c([2H])c2c(oc3c([2H])c(-c4nc(-c5ccc(-c6ccccc6)cc5)nc(-c5cccc(-c6ccccc6)c5)n4)c([2H])c([2H])c32)c1[2H].

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

The InChIKey is ZGJADBGXYYBXLO-RPONZXTISA-N. The full InChI is InChI=1S/C51H32N4O/c1-3-12-33(13-4-1)35-22-24-36(25-23-35)49-52-50(38-17-11-16-37(30-38)34-14-5-2-6-15-34)54-51(53-49)39-26-28-43-44-32-40(27-29-47(44)56-48(43)31-39)55-45-20-9-7-18-41(45)42-19-8-10-21-46(42)55/h1-32H/i26D,27D,28D,29D,31D,32D.

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

9-[1,3,4,6,8,9-hexadeuterio-7-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]carbazole has a molecular weight of 722.88 g/mol, XLogP of 13.20, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[1,3,4,6,8,9-hexadeuterio-7-[4-(3-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]carbazole is sourced from PubChem (CID 165165853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).