3-[9-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)dibenzofuran-3-yl]-6,9-diphenylcarbazole

C58H35N3O2 — CID 168768203

About 3-[9-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)dibenzofuran-3-yl]-6,9-diphenylcarbazole

3-[9-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)dibenzofuran-3-yl]-6,9-diphenylcarbazole (PubChem CID 168768203) has the molecular formula C58H35N3O2 and a molecular weight of 805.94 g/mol. Its IUPAC name is 3-[9-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)dibenzofuran-3-yl]-6,9-diphenylcarbazole.

Molecular Properties

• Compound Name: 3-[9-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)dibenzofuran-3-yl]-6,9-diphenylcarbazole
• PubChem CID: 168768203
• Molecular Formula: C58H35N3O2
• Molecular Weight: 805.94 g/mol
• Exact Mass: 805.27
• IUPAC Name: 3-[9-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)dibenzofuran-3-yl]-6,9-diphenylcarbazole
• SMILES: c1ccc(-c2ccc3c(c2)c2cc(-c4ccc5c(c4)oc4cccc(-c6cc(-c7ccc8c(c7)oc7ccccc78)nc(-c7ccccc7)n6)c45)ccc2n3-c2ccccc2)cc1
• InChI: InChI=1S/C58H35N3O2/c1-4-13-36(14-5-1)38-25-29-51-47(31-38)48-32-39(26-30-52(48)61(51)42-17-8-3-9-18-42)40-23-28-46-56(33-40)63-54-22-12-20-45(57(46)54)50-35-49(59-58(60-50)37-15-6-2-7-16-37)41-24-27-44-43-19-10-11-21-53(43)62-55(44)34-41/h1-35H
• InChIKey: ZHTPEFRLJNORNW-UHFFFAOYSA-N
• XLogP: 15.71
• TPSA: 56.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.94
LogP ≤ 5	15.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[9-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)dibenzofuran-3-yl]-6,9-diphenylcarbazole?

The IUPAC name of 3-[9-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)dibenzofuran-3-yl]-6,9-diphenylcarbazole (CID 168768203) is 3-[9-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)dibenzofuran-3-yl]-6,9-diphenylcarbazole.

What is the SMILES notation for 3-[9-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)dibenzofuran-3-yl]-6,9-diphenylcarbazole?

The canonical SMILES for 3-[9-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)dibenzofuran-3-yl]-6,9-diphenylcarbazole is c1ccc(-c2ccc3c(c2)c2cc(-c4ccc5c(c4)oc4cccc(-c6cc(-c7ccc8c(c7)oc7ccccc78)nc(-c7ccccc7)n6)c45)ccc2n3-c2ccccc2)cc1.

What is the InChIKey of 3-[9-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)dibenzofuran-3-yl]-6,9-diphenylcarbazole?

The InChIKey is ZHTPEFRLJNORNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H35N3O2/c1-4-13-36(14-5-1)38-25-29-51-47(31-38)48-32-39(26-30-52(48)61(51)42-17-8-3-9-18-42)40-23-28-46-56(33-40)63-54-22-12-20-45(57(46)54)50-35-49(59-58(60-50)37-15-6-2-7-16-37)41-24-27-44-43-19-10-11-21-53(43)62-55(44)34-41/h1-35H.

What are the key properties of 3-[9-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)dibenzofuran-3-yl]-6,9-diphenylcarbazole?

3-[9-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)dibenzofuran-3-yl]-6,9-diphenylcarbazole has a molecular weight of 805.94 g/mol, XLogP of 15.71, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9-(6-dibenzofuran-3-yl-2-phenylpyrimidin-4-yl)dibenzofuran-3-yl]-6,9-diphenylcarbazole is sourced from PubChem (CID 168768203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).