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

C59H48N4O — CID 146280466

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

3,6-ditert-butyl-9-[4-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]carbazole (PubChem CID 146280466) has the molecular formula C59H48N4O and a molecular weight of 829.06 g/mol. Its IUPAC name is 3,6-ditert-butyl-9-[4-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]carbazole.

Molecular Properties

• Compound Name: 3,6-ditert-butyl-9-[4-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]carbazole
• PubChem CID: 146280466
• Molecular Formula: C59H48N4O
• Molecular Weight: 829.06 g/mol
• Exact Mass: 828.38
• IUPAC Name: 3,6-ditert-butyl-9-[4-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]carbazole
• SMILES: CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1c(-c2ccccc2)cc(-c2nc(-c3ccccc3)nc(-c3cccc4oc5ccccc5c34)n2)cc1-c1ccccc1
• InChI: InChI=1S/C59H48N4O/c1-58(2,3)41-29-31-49-47(35-41)48-36-42(59(4,5)6)30-32-50(48)63(49)54-45(37-19-10-7-11-20-37)33-40(34-46(54)38-21-12-8-13-22-38)56-60-55(39-23-14-9-15-24-39)61-57(62-56)44-26-18-28-52-53(44)43-25-16-17-27-51(43)64-52/h7-36H,1-6H3
• InChIKey: KNXYWKXDLQDVDV-UHFFFAOYSA-N
• XLogP: 15.80
• TPSA: 56.74 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	829.06
LogP ≤ 5	15.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3,6-ditert-butyl-9-[4-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]carbazole (CID 146280466) is 3,6-ditert-butyl-9-[4-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]carbazole.

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

The canonical SMILES for 3,6-ditert-butyl-9-[4-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]carbazole is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1c(-c2ccccc2)cc(-c2nc(-c3ccccc3)nc(-c3cccc4oc5ccccc5c34)n2)cc1-c1ccccc1.

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

The InChIKey is KNXYWKXDLQDVDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H48N4O/c1-58(2,3)41-29-31-49-47(35-41)48-36-42(59(4,5)6)30-32-50(48)63(49)54-45(37-19-10-7-11-20-37)33-40(34-46(54)38-21-12-8-13-22-38)56-60-55(39-23-14-9-15-24-39)61-57(62-56)44-26-18-28-52-53(44)43-25-16-17-27-51(43)64-52/h7-36H,1-6H3.

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

3,6-ditert-butyl-9-[4-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]carbazole has a molecular weight of 829.06 g/mol, XLogP of 15.80, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3,6-ditert-butyl-9-[4-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2,6-diphenylphenyl]carbazole is sourced from PubChem (CID 146280466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).