6-cyclohexa-1,3-dien-1-yl-9-[9-(2,6-diphenylpyrimidin-4-yl)-8,9-dihydrodibenzofuran-4-yl]-2-phenylcarbazole

C52H37N3O — CID 166860030

About 6-cyclohexa-1,3-dien-1-yl-9-[9-(2,6-diphenylpyrimidin-4-yl)-8,9-dihydrodibenzofuran-4-yl]-2-phenylcarbazole

6-cyclohexa-1,3-dien-1-yl-9-[9-(2,6-diphenylpyrimidin-4-yl)-8,9-dihydrodibenzofuran-4-yl]-2-phenylcarbazole (PubChem CID 166860030) has the molecular formula C52H37N3O and a molecular weight of 719.89 g/mol. Its IUPAC name is 6-cyclohexa-1,3-dien-1-yl-9-[9-(2,6-diphenylpyrimidin-4-yl)-8,9-dihydrodibenzofuran-4-yl]-2-phenylcarbazole.

Molecular Properties

• Compound Name: 6-cyclohexa-1,3-dien-1-yl-9-[9-(2,6-diphenylpyrimidin-4-yl)-8,9-dihydrodibenzofuran-4-yl]-2-phenylcarbazole
• PubChem CID: 166860030
• Molecular Formula: C52H37N3O
• Molecular Weight: 719.89 g/mol
• Exact Mass: 719.29
• IUPAC Name: 6-cyclohexa-1,3-dien-1-yl-9-[9-(2,6-diphenylpyrimidin-4-yl)-8,9-dihydrodibenzofuran-4-yl]-2-phenylcarbazole
• SMILES: C1=CCCC(c2ccc3c(c2)c2ccc(-c4ccccc4)cc2n3-c2cccc3c4c(oc23)C=CCC4c2cc(-c3ccccc3)nc(-c3ccccc3)n2)=C1
• InChI: InChI=1S/C52H37N3O/c1-5-15-34(16-6-1)38-28-30-46-43(31-38)40-29-27-39(35-17-7-2-8-18-35)32-48(40)55(46)47-25-13-24-42-50-41(23-14-26-49(50)56-51(42)47)45-33-44(36-19-9-3-10-20-36)53-52(54-45)37-21-11-4-12-22-37/h1-5,7-15,17-22,24-33,41H,6,16,23H2
• InChIKey: BPAWRTNVQGOGEJ-UHFFFAOYSA-N
• XLogP: 13.60
• TPSA: 43.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.89
LogP ≤ 5	13.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 6-cyclohexa-1,3-dien-1-yl-9-[9-(2,6-diphenylpyrimidin-4-yl)-8,9-dihydrodibenzofuran-4-yl]-2-phenylcarbazole?

The IUPAC name of 6-cyclohexa-1,3-dien-1-yl-9-[9-(2,6-diphenylpyrimidin-4-yl)-8,9-dihydrodibenzofuran-4-yl]-2-phenylcarbazole (CID 166860030) is 6-cyclohexa-1,3-dien-1-yl-9-[9-(2,6-diphenylpyrimidin-4-yl)-8,9-dihydrodibenzofuran-4-yl]-2-phenylcarbazole.

What is the SMILES notation for 6-cyclohexa-1,3-dien-1-yl-9-[9-(2,6-diphenylpyrimidin-4-yl)-8,9-dihydrodibenzofuran-4-yl]-2-phenylcarbazole?

The canonical SMILES for 6-cyclohexa-1,3-dien-1-yl-9-[9-(2,6-diphenylpyrimidin-4-yl)-8,9-dihydrodibenzofuran-4-yl]-2-phenylcarbazole is C1=CCCC(c2ccc3c(c2)c2ccc(-c4ccccc4)cc2n3-c2cccc3c4c(oc23)C=CCC4c2cc(-c3ccccc3)nc(-c3ccccc3)n2)=C1.

What is the InChIKey of 6-cyclohexa-1,3-dien-1-yl-9-[9-(2,6-diphenylpyrimidin-4-yl)-8,9-dihydrodibenzofuran-4-yl]-2-phenylcarbazole?

The InChIKey is BPAWRTNVQGOGEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H37N3O/c1-5-15-34(16-6-1)38-28-30-46-43(31-38)40-29-27-39(35-17-7-2-8-18-35)32-48(40)55(46)47-25-13-24-42-50-41(23-14-26-49(50)56-51(42)47)45-33-44(36-19-9-3-10-20-36)53-52(54-45)37-21-11-4-12-22-37/h1-5,7-15,17-22,24-33,41H,6,16,23H2.

What are the key properties of 6-cyclohexa-1,3-dien-1-yl-9-[9-(2,6-diphenylpyrimidin-4-yl)-8,9-dihydrodibenzofuran-4-yl]-2-phenylcarbazole?

6-cyclohexa-1,3-dien-1-yl-9-[9-(2,6-diphenylpyrimidin-4-yl)-8,9-dihydrodibenzofuran-4-yl]-2-phenylcarbazole has a molecular weight of 719.89 g/mol, XLogP of 13.60, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-cyclohexa-1,3-dien-1-yl-9-[9-(2,6-diphenylpyrimidin-4-yl)-8,9-dihydrodibenzofuran-4-yl]-2-phenylcarbazole is sourced from PubChem (CID 166860030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).