6-[5-[2-[3,5-bis[2-(4-methyl-6-phenyl-3-pyridinyl)ethyl]phenyl]ethyl]-4-methyl-2-pyridinyl]dibenzofuran-3-carbonitrile

C55H46N4O — CID 170930834

About 6-[5-[2-[3,5-bis[2-(4-methyl-6-phenyl-3-pyridinyl)ethyl]phenyl]ethyl]-4-methyl-2-pyridinyl]dibenzofuran-3-carbonitrile

6-[5-[2-[3,5-bis[2-(4-methyl-6-phenyl-3-pyridinyl)ethyl]phenyl]ethyl]-4-methyl-2-pyridinyl]dibenzofuran-3-carbonitrile (PubChem CID 170930834) has the molecular formula C55H46N4O and a molecular weight of 779.00 g/mol. Its IUPAC name is 6-[5-[2-[3,5-bis[2-(4-methyl-6-phenyl-3-pyridinyl)ethyl]phenyl]ethyl]-4-methyl-2-pyridinyl]dibenzofuran-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[5-[2-[3,5-bis[2-(4-methyl-6-phenyl-3-pyridinyl)ethyl]phenyl]ethyl]-4-methyl-2-pyridinyl]dibenzofuran-3-carbonitrile
• PubChem CID: 170930834
• Molecular Formula: C55H46N4O
• Molecular Weight: 779.00 g/mol
• Exact Mass: 778.37
• IUPAC Name: 6-[5-[2-[3,5-bis[2-(4-methyl-6-phenyl-3-pyridinyl)ethyl]phenyl]ethyl]-4-methyl-2-pyridinyl]dibenzofuran-3-carbonitrile
• SMILES: Cc1cc(-c2ccccc2)ncc1CCc1cc(CCc2cnc(-c3ccccc3)cc2C)cc(CCc2cnc(-c3cccc4c3oc3cc(C#N)ccc34)cc2C)c1
• InChI: InChI=1S/C55H46N4O/c1-36-25-51(43-11-6-4-7-12-43)57-33-45(36)21-17-39-28-40(18-22-46-34-58-52(26-37(46)2)44-13-8-5-9-14-44)30-41(29-39)19-23-47-35-59-53(27-38(47)3)50-16-10-15-49-48-24-20-42(32-56)31-54(48)60-55(49)50/h4-16,20,24-31,33-35H,17-19,21-23H2,1-3H3
• InChIKey: MULNTMXRNJQCIY-UHFFFAOYSA-N
• XLogP: 12.92
• TPSA: 75.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.00
LogP ≤ 5	12.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-[5-[2-[3,5-bis[2-(4-methyl-6-phenyl-3-pyridinyl)ethyl]phenyl]ethyl]-4-methyl-2-pyridinyl]dibenzofuran-3-carbonitrile?

The IUPAC name of 6-[5-[2-[3,5-bis[2-(4-methyl-6-phenyl-3-pyridinyl)ethyl]phenyl]ethyl]-4-methyl-2-pyridinyl]dibenzofuran-3-carbonitrile (CID 170930834) is 6-[5-[2-[3,5-bis[2-(4-methyl-6-phenyl-3-pyridinyl)ethyl]phenyl]ethyl]-4-methyl-2-pyridinyl]dibenzofuran-3-carbonitrile.

What is the SMILES notation for 6-[5-[2-[3,5-bis[2-(4-methyl-6-phenyl-3-pyridinyl)ethyl]phenyl]ethyl]-4-methyl-2-pyridinyl]dibenzofuran-3-carbonitrile?

The canonical SMILES for 6-[5-[2-[3,5-bis[2-(4-methyl-6-phenyl-3-pyridinyl)ethyl]phenyl]ethyl]-4-methyl-2-pyridinyl]dibenzofuran-3-carbonitrile is Cc1cc(-c2ccccc2)ncc1CCc1cc(CCc2cnc(-c3ccccc3)cc2C)cc(CCc2cnc(-c3cccc4c3oc3cc(C#N)ccc34)cc2C)c1.

What is the InChIKey of 6-[5-[2-[3,5-bis[2-(4-methyl-6-phenyl-3-pyridinyl)ethyl]phenyl]ethyl]-4-methyl-2-pyridinyl]dibenzofuran-3-carbonitrile?

The InChIKey is MULNTMXRNJQCIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H46N4O/c1-36-25-51(43-11-6-4-7-12-43)57-33-45(36)21-17-39-28-40(18-22-46-34-58-52(26-37(46)2)44-13-8-5-9-14-44)30-41(29-39)19-23-47-35-59-53(27-38(47)3)50-16-10-15-49-48-24-20-42(32-56)31-54(48)60-55(49)50/h4-16,20,24-31,33-35H,17-19,21-23H2,1-3H3.

What are the key properties of 6-[5-[2-[3,5-bis[2-(4-methyl-6-phenyl-3-pyridinyl)ethyl]phenyl]ethyl]-4-methyl-2-pyridinyl]dibenzofuran-3-carbonitrile?

6-[5-[2-[3,5-bis[2-(4-methyl-6-phenyl-3-pyridinyl)ethyl]phenyl]ethyl]-4-methyl-2-pyridinyl]dibenzofuran-3-carbonitrile has a molecular weight of 779.00 g/mol, XLogP of 12.92, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-[2-[3,5-bis[2-(4-methyl-6-phenyl-3-pyridinyl)ethyl]phenyl]ethyl]-4-methyl-2-pyridinyl]dibenzofuran-3-carbonitrile is sourced from PubChem (CID 170930834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).