8-N-(4-butylphenyl)-8-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]-2-N,2-N-bis(4-methylphenyl)dibenzofuran-2,8-diamine

C60H58N2O — CID 121422301

About 8-N-(4-butylphenyl)-8-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]-2-N,2-N-bis(4-methylphenyl)dibenzofuran-2,8-diamine

8-N-(4-butylphenyl)-8-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]-2-N,2-N-bis(4-methylphenyl)dibenzofuran-2,8-diamine (PubChem CID 121422301) has the molecular formula C60H58N2O and a molecular weight of 823.14 g/mol. Its IUPAC name is 8-N-(4-butylphenyl)-8-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]-2-N,2-N-bis(4-methylphenyl)dibenzofuran-2,8-diamine.

Molecular Properties

• Compound Name: 8-N-(4-butylphenyl)-8-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]-2-N,2-N-bis(4-methylphenyl)dibenzofuran-2,8-diamine
• PubChem CID: 121422301
• Molecular Formula: C60H58N2O
• Molecular Weight: 823.14 g/mol
• Exact Mass: 822.45
• IUPAC Name: 8-N-(4-butylphenyl)-8-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]-2-N,2-N-bis(4-methylphenyl)dibenzofuran-2,8-diamine
• SMILES: C=Cc1ccc(C23CC4CC(C2)CC(c2ccc(N(c5ccc(CCCC)cc5)c5ccc6oc7ccc(N(c8ccc(C)cc8)c8ccc(C)cc8)cc7c6c5)cc2)(C4)C3)cc1
• InChI: InChI=1S/C60H58N2O/c1-5-7-8-44-15-25-51(26-16-44)62(52-27-19-48(20-28-52)60-38-45-33-46(39-60)37-59(36-45,40-60)47-17-13-43(6-2)14-18-47)54-30-32-58-56(35-54)55-34-53(29-31-57(55)63-58)61(49-21-9-41(3)10-22-49)50-23-11-42(4)12-24-50/h6,9-32,34-35,45-46H,2,5,7-8,33,36-40H2,1,3-4H3
• InChIKey: XLLNFWAFWWQRIP-UHFFFAOYSA-N
• XLogP: 16.92
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.14
LogP ≤ 5	16.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 8-N-(4-butylphenyl)-8-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]-2-N,2-N-bis(4-methylphenyl)dibenzofuran-2,8-diamine (CID 121422301) is 8-N-(4-butylphenyl)-8-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]-2-N,2-N-bis(4-methylphenyl)dibenzofuran-2,8-diamine.

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

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

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

The InChIKey is XLLNFWAFWWQRIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H58N2O/c1-5-7-8-44-15-25-51(26-16-44)62(52-27-19-48(20-28-52)60-38-45-33-46(39-60)37-59(36-45,40-60)47-17-13-43(6-2)14-18-47)54-30-32-58-56(35-54)55-34-53(29-31-57(55)63-58)61(49-21-9-41(3)10-22-49)50-23-11-42(4)12-24-50/h6,9-32,34-35,45-46H,2,5,7-8,33,36-40H2,1,3-4H3.

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

8-N-(4-butylphenyl)-8-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]-2-N,2-N-bis(4-methylphenyl)dibenzofuran-2,8-diamine has a molecular weight of 823.14 g/mol, XLogP of 16.92, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 8-N-(4-butylphenyl)-8-N-[4-[3-(4-ethenylphenyl)-1-adamantyl]phenyl]-2-N,2-N-bis(4-methylphenyl)dibenzofuran-2,8-diamine is sourced from PubChem (CID 121422301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).