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

C45H28N4O — CID 176851638

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

1,3,4,5,6,8-hexadeuterio-9-[5-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenylphenyl]carbazole (PubChem CID 176851638) has the molecular formula C45H28N4O and a molecular weight of 646.78 g/mol. Its IUPAC name is 1,3,4,5,6,8-hexadeuterio-9-[5-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenylphenyl]carbazole.

Molecular Properties

• Compound Name: 1,3,4,5,6,8-hexadeuterio-9-[5-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenylphenyl]carbazole
• PubChem CID: 176851638
• Molecular Formula: C45H28N4O
• Molecular Weight: 646.78 g/mol
• Exact Mass: 646.26
• IUPAC Name: 1,3,4,5,6,8-hexadeuterio-9-[5-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenylphenyl]carbazole
• SMILES: [2H]c1cc([2H])c2c(c1[2H])c1c([2H])c([2H])cc([2H])c1n2-c1cc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)oc3ccccc34)n2)ccc1-c1ccccc1
• InChI: InChI=1S/C45H28N4O/c1-3-13-29(14-4-1)33-25-23-31(27-40(33)49-38-20-10-7-17-34(38)35-18-8-11-21-39(35)49)44-46-43(30-15-5-2-6-16-30)47-45(48-44)32-24-26-37-36-19-9-12-22-41(36)50-42(37)28-32/h1-28H/i7D,8D,17D,18D,20D,21D
• InChIKey: BWVUHPAEWHUFRL-SVWKLGTDSA-N
• XLogP: 11.54
• TPSA: 56.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.78
LogP ≤ 5	11.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1,3,4,5,6,8-hexadeuterio-9-[5-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenylphenyl]carbazole (CID 176851638) is 1,3,4,5,6,8-hexadeuterio-9-[5-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenylphenyl]carbazole.

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

The canonical SMILES for 1,3,4,5,6,8-hexadeuterio-9-[5-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenylphenyl]carbazole is [2H]c1cc([2H])c2c(c1[2H])c1c([2H])c([2H])cc([2H])c1n2-c1cc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)oc3ccccc34)n2)ccc1-c1ccccc1.

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

The InChIKey is BWVUHPAEWHUFRL-SVWKLGTDSA-N. The full InChI is InChI=1S/C45H28N4O/c1-3-13-29(14-4-1)33-25-23-31(27-40(33)49-38-20-10-7-17-34(38)35-18-8-11-21-39(35)49)44-46-43(30-15-5-2-6-16-30)47-45(48-44)32-24-26-37-36-19-9-12-22-41(36)50-42(37)28-32/h1-28H/i7D,8D,17D,18D,20D,21D.

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

1,3,4,5,6,8-hexadeuterio-9-[5-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenylphenyl]carbazole has a molecular weight of 646.78 g/mol, XLogP of 11.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3,4,5,6,8-hexadeuterio-9-[5-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenylphenyl]carbazole is sourced from PubChem (CID 176851638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).