3-cyclohexa-1,3-dien-1-yl-9-[7-(4,6-diphenylpyrimidin-2-yl)dibenzofuran-2-yl]-6-phenyl-1,2-dihydrocarbazole

C52H37N3O — CID 155365128

About 3-cyclohexa-1,3-dien-1-yl-9-[7-(4,6-diphenylpyrimidin-2-yl)dibenzofuran-2-yl]-6-phenyl-1,2-dihydrocarbazole

3-cyclohexa-1,3-dien-1-yl-9-[7-(4,6-diphenylpyrimidin-2-yl)dibenzofuran-2-yl]-6-phenyl-1,2-dihydrocarbazole (PubChem CID 155365128) has the molecular formula C52H37N3O and a molecular weight of 719.89 g/mol. Its IUPAC name is 3-cyclohexa-1,3-dien-1-yl-9-[7-(4,6-diphenylpyrimidin-2-yl)dibenzofuran-2-yl]-6-phenyl-1,2-dihydrocarbazole.

Molecular Properties

• Compound Name: 3-cyclohexa-1,3-dien-1-yl-9-[7-(4,6-diphenylpyrimidin-2-yl)dibenzofuran-2-yl]-6-phenyl-1,2-dihydrocarbazole
• PubChem CID: 155365128
• Molecular Formula: C52H37N3O
• Molecular Weight: 719.89 g/mol
• Exact Mass: 719.29
• IUPAC Name: 3-cyclohexa-1,3-dien-1-yl-9-[7-(4,6-diphenylpyrimidin-2-yl)dibenzofuran-2-yl]-6-phenyl-1,2-dihydrocarbazole
• SMILES: C1=CCCC(C2=Cc3c(n(-c4ccc5oc6cc(-c7nc(-c8ccccc8)cc(-c8ccccc8)n7)ccc6c5c4)c4ccc(-c5ccccc5)cc34)CC2)=C1
• InChI: InChI=1S/C52H37N3O/c1-5-13-34(14-6-1)38-22-26-48-43(29-38)44-30-39(35-15-7-2-8-16-35)23-27-49(44)55(48)41-24-28-50-45(32-41)42-25-21-40(31-51(42)56-50)52-53-46(36-17-9-3-10-18-36)33-47(54-52)37-19-11-4-12-20-37/h1-7,9-15,17-22,24-26,28-33H,8,16,23,27H2
• InChIKey: LCSJFKJMGWITKN-UHFFFAOYSA-N
• XLogP: 13.59
• 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	13.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexa-1,3-dien-1-yl-9-[7-(4,6-diphenylpyrimidin-2-yl)dibenzofuran-2-yl]-6-phenyl-1,2-dihydrocarbazole?

The IUPAC name of 3-cyclohexa-1,3-dien-1-yl-9-[7-(4,6-diphenylpyrimidin-2-yl)dibenzofuran-2-yl]-6-phenyl-1,2-dihydrocarbazole (CID 155365128) is 3-cyclohexa-1,3-dien-1-yl-9-[7-(4,6-diphenylpyrimidin-2-yl)dibenzofuran-2-yl]-6-phenyl-1,2-dihydrocarbazole.

What is the SMILES notation for 3-cyclohexa-1,3-dien-1-yl-9-[7-(4,6-diphenylpyrimidin-2-yl)dibenzofuran-2-yl]-6-phenyl-1,2-dihydrocarbazole?

The canonical SMILES for 3-cyclohexa-1,3-dien-1-yl-9-[7-(4,6-diphenylpyrimidin-2-yl)dibenzofuran-2-yl]-6-phenyl-1,2-dihydrocarbazole is C1=CCCC(C2=Cc3c(n(-c4ccc5oc6cc(-c7nc(-c8ccccc8)cc(-c8ccccc8)n7)ccc6c5c4)c4ccc(-c5ccccc5)cc34)CC2)=C1.

What is the InChIKey of 3-cyclohexa-1,3-dien-1-yl-9-[7-(4,6-diphenylpyrimidin-2-yl)dibenzofuran-2-yl]-6-phenyl-1,2-dihydrocarbazole?

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

What are the key properties of 3-cyclohexa-1,3-dien-1-yl-9-[7-(4,6-diphenylpyrimidin-2-yl)dibenzofuran-2-yl]-6-phenyl-1,2-dihydrocarbazole?

3-cyclohexa-1,3-dien-1-yl-9-[7-(4,6-diphenylpyrimidin-2-yl)dibenzofuran-2-yl]-6-phenyl-1,2-dihydrocarbazole has a molecular weight of 719.89 g/mol, XLogP of 13.59, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclohexa-1,3-dien-1-yl-9-[7-(4,6-diphenylpyrimidin-2-yl)dibenzofuran-2-yl]-6-phenyl-1,2-dihydrocarbazole is sourced from PubChem (CID 155365128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).