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

C51H32N4O — CID 172519995

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

1,2,3,4,5,6,8-heptadeuterio-7-[3-[4-dibenzofuran-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole (PubChem CID 172519995) has the molecular formula C51H32N4O and a molecular weight of 728.92 g/mol. Its IUPAC name is 1,2,3,4,5,6,8-heptadeuterio-7-[3-[4-dibenzofuran-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole.

Molecular Properties

• Compound Name: 1,2,3,4,5,6,8-heptadeuterio-7-[3-[4-dibenzofuran-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole
• PubChem CID: 172519995
• Molecular Formula: C51H32N4O
• Molecular Weight: 728.92 g/mol
• Exact Mass: 728.33
• IUPAC Name: 1,2,3,4,5,6,8-heptadeuterio-7-[3-[4-dibenzofuran-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole
• SMILES: [2H]c1c([2H])c([2H])c(-n2c3c([2H])c([2H])c([2H])c([2H])c3c3c([2H])c([2H])c(-c4cccc(-c5nc(-c6ccc(-c7ccccc7)cc6)nc(-c6cccc7c6oc6ccccc67)n5)c4)c([2H])c32)c([2H])c1[2H]
• InChI: InChI=1S/C51H32N4O/c1-3-13-33(14-4-1)34-25-27-35(28-26-34)49-52-50(54-51(53-49)44-22-12-21-43-42-20-8-10-24-47(42)56-48(43)44)38-16-11-15-36(31-38)37-29-30-41-40-19-7-9-23-45(40)55(46(41)32-37)39-17-5-2-6-18-39/h1-32H/i2D,5D,6D,7D,9D,17D,18D,19D,23D,29D,30D,32D
• InChIKey: LGWBXRFUNFBZQC-ANCLRVRPSA-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	728.92
LogP ≤ 5	13.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1,2,3,4,5,6,8-heptadeuterio-7-[3-[4-dibenzofuran-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole (CID 172519995) is 1,2,3,4,5,6,8-heptadeuterio-7-[3-[4-dibenzofuran-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole.

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

The canonical SMILES for 1,2,3,4,5,6,8-heptadeuterio-7-[3-[4-dibenzofuran-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole is [2H]c1c([2H])c([2H])c(-n2c3c([2H])c([2H])c([2H])c([2H])c3c3c([2H])c([2H])c(-c4cccc(-c5nc(-c6ccc(-c7ccccc7)cc6)nc(-c6cccc7c6oc6ccccc67)n5)c4)c([2H])c32)c([2H])c1[2H].

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

The InChIKey is LGWBXRFUNFBZQC-ANCLRVRPSA-N. The full InChI is InChI=1S/C51H32N4O/c1-3-13-33(14-4-1)34-25-27-35(28-26-34)49-52-50(54-51(53-49)44-22-12-21-43-42-20-8-10-24-47(42)56-48(43)44)38-16-11-15-36(31-38)37-29-30-41-40-19-7-9-23-45(40)55(46(41)32-37)39-17-5-2-6-18-39/h1-32H/i2D,5D,6D,7D,9D,17D,18D,19D,23D,29D,30D,32D.

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

1,2,3,4,5,6,8-heptadeuterio-7-[3-[4-dibenzofuran-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole has a molecular weight of 728.92 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 1,2,3,4,5,6,8-heptadeuterio-7-[3-[4-dibenzofuran-4-yl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-9-(2,3,4,5,6-pentadeuteriophenyl)carbazole is sourced from PubChem (CID 172519995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).