2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-8-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]dibenzofuran;2-[3-(4-ethenylphenyl)-1-adamantyl]dibenzofuran;2-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]dibenzofuran

C110H98O3 — CID 158668062

About 2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-8-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]dibenzofuran;2-[3-(4-ethenylphenyl)-1-adamantyl]dibenzofuran;2-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]dibenzofuran

2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-8-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]dibenzofuran;2-[3-(4-ethenylphenyl)-1-adamantyl]dibenzofuran;2-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]dibenzofuran (PubChem CID 158668062) has the molecular formula C110H98O3 and a molecular weight of 1467.99 g/mol. Its IUPAC name is 2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-8-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]dibenzofuran;2-[3-(4-ethenylphenyl)-1-adamantyl]dibenzofuran;2-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]dibenzofuran.

Molecular Properties

• Compound Name: 2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-8-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]dibenzofuran;2-[3-(4-ethenylphenyl)-1-adamantyl]dibenzofuran;2-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]dibenzofuran
• PubChem CID: 158668062
• Molecular Formula: C110H98O3
• Molecular Weight: 1467.99 g/mol
• Exact Mass: 1466.75
• IUPAC Name: 2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-8-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]dibenzofuran;2-[3-(4-ethenylphenyl)-1-adamantyl]dibenzofuran;2-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]dibenzofuran
• SMILES: C=Cc1ccc(C23CC4CC(C2)CC(c2ccc(-c5ccc6oc7ccc(-c8ccc9c(c8)CC9)cc7c6c5)cc2)(C4)C3)cc1.C=Cc1ccc(C23CC4CC(C2)CC(c2ccc(-c5ccc6oc7ccccc7c6c5)cc2)(C4)C3)cc1.C=Cc1ccc(C23CC4CC(C2)CC(c2ccc5oc6ccccc6c5c2)(C4)C3)cc1
• InChI: InChI=1S/C44H38O.C36H32O.C30H28O/c1-2-28-3-13-37(14-4-28)43-23-29-19-30(24-43)26-44(25-29,27-43)38-15-9-32(10-16-38)35-11-17-41-39(21-35)40-22-36(12-18-42(40)45-41)34-8-6-31-5-7-33(31)20-34;1-2-24-7-12-29(13-8-24)35-19-25-17-26(20-35)22-36(21-25,23-35)30-14-9-27(10-15-30)28-11-16-34-32(18-28)31-5-3-4-6-33(31)37-34;1-2-20-7-9-23(10-8-20)29-15-21-13-22(16-29)18-30(17-21,19-29)24-11-12-28-26(14-24)25-5-3-4-6-27(25)31-28/h2-4,6,8-18,20-22,29-30H,1,5,7,19,23-27H2;2-16,18,25-26H,1,17,19-23H2;2-12,14,21-22H,1,13,15-19H2
• InChIKey: IDPKJKYTWKLNKD-UHFFFAOYSA-N
• XLogP: 29.16
• TPSA: 39.42 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1467.99
LogP ≤ 5	29.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-8-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]dibenzofuran;2-[3-(4-ethenylphenyl)-1-adamantyl]dibenzofuran;2-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]dibenzofuran?

The IUPAC name of 2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-8-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]dibenzofuran;2-[3-(4-ethenylphenyl)-1-adamantyl]dibenzofuran;2-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]dibenzofuran (CID 158668062) is 2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-8-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]dibenzofuran;2-[3-(4-ethenylphenyl)-1-adamantyl]dibenzofuran;2-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]dibenzofuran.

What is the SMILES notation for 2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-8-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]dibenzofuran;2-[3-(4-ethenylphenyl)-1-adamantyl]dibenzofuran;2-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]dibenzofuran?

The canonical SMILES for 2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-8-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]dibenzofuran;2-[3-(4-ethenylphenyl)-1-adamantyl]dibenzofuran;2-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]dibenzofuran is C=Cc1ccc(C23CC4CC(C2)CC(c2ccc(-c5ccc6oc7ccc(-c8ccc9c(c8)CC9)cc7c6c5)cc2)(C4)C3)cc1.C=Cc1ccc(C23CC4CC(C2)CC(c2ccc(-c5ccc6oc7ccccc7c6c5)cc2)(C4)C3)cc1.C=Cc1ccc(C23CC4CC(C2)CC(c2ccc5oc6ccccc6c5c2)(C4)C3)cc1.

What is the InChIKey of 2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-8-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]dibenzofuran;2-[3-(4-ethenylphenyl)-1-adamantyl]dibenzofuran;2-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]dibenzofuran?

The InChIKey is IDPKJKYTWKLNKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H38O.C36H32O.C30H28O/c1-2-28-3-13-37(14-4-28)43-23-29-19-30(24-43)26-44(25-29,27-43)38-15-9-32(10-16-38)35-11-17-41-39(21-35)40-22-36(12-18-42(40)45-41)34-8-6-31-5-7-33(31)20-34;1-2-24-7-12-29(13-8-24)35-19-25-17-26(20-35)22-36(21-25,23-35)30-14-9-27(10-15-30)28-11-16-34-32(18-28)31-5-3-4-6-33(31)37-34;1-2-20-7-9-23(10-8-20)29-15-21-13-22(16-29)18-30(17-21,19-29)24-11-12-28-26(14-24)25-5-3-4-6-27(25)31-28/h2-4,6,8-18,20-22,29-30H,1,5,7,19,23-27H2;2-16,18,25-26H,1,17,19-23H2;2-12,14,21-22H,1,13,15-19H2.

What are the key properties of 2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-8-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]dibenzofuran;2-[3-(4-ethenylphenyl)-1-adamantyl]dibenzofuran;2-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]dibenzofuran?

2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-8-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]dibenzofuran;2-[3-(4-ethenylphenyl)-1-adamantyl]dibenzofuran;2-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]dibenzofuran has a molecular weight of 1467.99 g/mol, XLogP of 29.16, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-8-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]dibenzofuran;2-[3-(4-ethenylphenyl)-1-adamantyl]dibenzofuran;2-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]dibenzofuran is sourced from PubChem (CID 158668062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).