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

C61H58N2O — CID 121422303

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

8-N-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-N-(4-butylphenyl)-2-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]-8-N-(4-methylphenyl)dibenzofuran-2,8-diamine (PubChem CID 121422303) has the molecular formula C61H58N2O and a molecular weight of 835.15 g/mol. Its IUPAC name is 8-N-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-N-(4-butylphenyl)-2-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]-8-N-(4-methylphenyl)dibenzofuran-2,8-diamine.

Molecular Properties

• Compound Name: 8-N-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-N-(4-butylphenyl)-2-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]-8-N-(4-methylphenyl)dibenzofuran-2,8-diamine
• PubChem CID: 121422303
• Molecular Formula: C61H58N2O
• Molecular Weight: 835.15 g/mol
• Exact Mass: 834.45
• IUPAC Name: 8-N-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-N-(4-butylphenyl)-2-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]-8-N-(4-methylphenyl)dibenzofuran-2,8-diamine
• SMILES: C=Cc1ccc(C23CC4CC(C2)CC(c2ccc(N(c5ccc(CCCC)cc5)c5ccc6oc7ccc(N(c8ccc(C)cc8)c8ccc9c(c8)CC9)cc7c6c5)cc2)(C4)C3)cc1
• InChI: InChI=1S/C61H58N2O/c1-4-6-7-43-12-23-51(24-13-43)62(52-26-19-49(20-27-52)61-38-44-32-45(39-61)37-60(36-44,40-61)48-17-10-42(5-2)11-18-48)54-28-30-58-56(34-54)57-35-55(29-31-59(57)64-58)63(50-21-8-41(3)9-22-50)53-25-16-46-14-15-47(46)33-53/h5,8-13,16-31,33-35,44-45H,2,4,6-7,14-15,32,36-40H2,1,3H3
• InChIKey: AYTJBMCYWHMSDS-UHFFFAOYSA-N
• XLogP: 16.71
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	835.15
LogP ≤ 5	16.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 8-N-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-N-(4-butylphenyl)-2-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]-8-N-(4-methylphenyl)dibenzofuran-2,8-diamine (CID 121422303) is 8-N-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-N-(4-butylphenyl)-2-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]-8-N-(4-methylphenyl)dibenzofuran-2,8-diamine.

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

The canonical SMILES for 8-N-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-N-(4-butylphenyl)-2-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]-8-N-(4-methylphenyl)dibenzofuran-2,8-diamine is C=Cc1ccc(C23CC4CC(C2)CC(c2ccc(N(c5ccc(CCCC)cc5)c5ccc6oc7ccc(N(c8ccc(C)cc8)c8ccc9c(c8)CC9)cc7c6c5)cc2)(C4)C3)cc1.

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

The InChIKey is AYTJBMCYWHMSDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H58N2O/c1-4-6-7-43-12-23-51(24-13-43)62(52-26-19-49(20-27-52)61-38-44-32-45(39-61)37-60(36-44,40-61)48-17-10-42(5-2)11-18-48)54-28-30-58-56(34-54)57-35-55(29-31-59(57)64-58)63(50-21-8-41(3)9-22-50)53-25-16-46-14-15-47(46)33-53/h5,8-13,16-31,33-35,44-45H,2,4,6-7,14-15,32,36-40H2,1,3H3.

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

8-N-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-N-(4-butylphenyl)-2-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]-8-N-(4-methylphenyl)dibenzofuran-2,8-diamine has a molecular weight of 835.15 g/mol, XLogP of 16.71, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 8-N-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-N-(4-butylphenyl)-2-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]-8-N-(4-methylphenyl)dibenzofuran-2,8-diamine is sourced from PubChem (CID 121422303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).