9-[4-(4-dibenzofuran-1-yl-6-dibenzofuran-2-yl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-6-phenyl-3,4-dihydrocarbazole

C₆₃H₄₀N₄O₂ — CID 165053111

About 9-[4-(4-dibenzofuran-1-yl-6-dibenzofuran-2-yl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-6-phenyl-3,4-dihydrocarbazole

9-[4-(4-dibenzofuran-1-yl-6-dibenzofuran-2-yl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-6-phenyl-3,4-dihydrocarbazole (PubChem CID 165053111) has the molecular formula C₆₃H₄₀N₄O₂ and a molecular weight of 885.04 g/mol. Its IUPAC name is 9-[4-(4-dibenzofuran-1-yl-6-dibenzofuran-2-yl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-6-phenyl-3,4-dihydrocarbazole.

Molecular Properties

• Compound Name: 9-[4-(4-dibenzofuran-1-yl-6-dibenzofuran-2-yl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-6-phenyl-3,4-dihydrocarbazole
• PubChem CID: 165053111
• Molecular Formula: C₆₃H₄₀N₄O₂
• Molecular Weight: 885.04 g/mol
• Exact Mass: 884.32
• IUPAC Name: 9-[4-(4-dibenzofuran-1-yl-6-dibenzofuran-2-yl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-6-phenyl-3,4-dihydrocarbazole
• SMILES: C1=Cc2c(c3cc(-c4ccccc4)ccc3n2-c2c(-c3ccccc3)cc(-c3nc(-c4ccc5oc6ccccc6c5c4)nc(-c4cccc5oc6ccccc6c45)n3)cc2-c2ccccc2)CC1
• InChI: InChI=1S/C63H40N4O2/c1-4-17-39(18-5-1)42-31-33-54-51(35-42)45-23-10-13-27-53(45)67(54)60-49(40-19-6-2-7-20-40)37-44(38-50(60)41-21-8-3-9-22-41)62-64-61(43-32-34-57-52(36-43)46-24-11-14-28-55(46)68-57)65-63(66-62)48-26-16-30-58-59(48)47-25-12-15-29-56(47)69-58/h1-9,11-22,24-38H,10,23H2
• InChIKey: CCUMCWSNDIIJGI-UHFFFAOYSA-N
• XLogP: 16.58
• TPSA: 69.88 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	885.04
LogP ≤ 5	16.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 9-[4-(4-dibenzofuran-1-yl-6-dibenzofuran-2-yl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-6-phenyl-3,4-dihydrocarbazole (CID 165053111) is 9-[4-(4-dibenzofuran-1-yl-6-dibenzofuran-2-yl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-6-phenyl-3,4-dihydrocarbazole.

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

The canonical SMILES for 9-[4-(4-dibenzofuran-1-yl-6-dibenzofuran-2-yl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-6-phenyl-3,4-dihydrocarbazole is C1=Cc2c(c3cc(-c4ccccc4)ccc3n2-c2c(-c3ccccc3)cc(-c3nc(-c4ccc5oc6ccccc6c5c4)nc(-c4cccc5oc6ccccc6c45)n3)cc2-c2ccccc2)CC1.

What is the InChIKey of 9-[4-(4-dibenzofuran-1-yl-6-dibenzofuran-2-yl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-6-phenyl-3,4-dihydrocarbazole?

The InChIKey is CCUMCWSNDIIJGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H40N4O2/c1-4-17-39(18-5-1)42-31-33-54-51(35-42)45-23-10-13-27-53(45)67(54)60-49(40-19-6-2-7-20-40)37-44(38-50(60)41-21-8-3-9-22-41)62-64-61(43-32-34-57-52(36-43)46-24-11-14-28-55(46)68-57)65-63(66-62)48-26-16-30-58-59(48)47-25-12-15-29-56(47)69-58/h1-9,11-22,24-38H,10,23H2.

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

9-[4-(4-dibenzofuran-1-yl-6-dibenzofuran-2-yl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-6-phenyl-3,4-dihydrocarbazole has a molecular weight of 885.04 g/mol, XLogP of 16.58, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-(4-dibenzofuran-1-yl-6-dibenzofuran-2-yl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]-6-phenyl-3,4-dihydrocarbazole is sourced from PubChem (CID 165053111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 165053111 — identifiers, structure, computed properties (public domain)

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