2-[6-[3-[4-(3-dibenzofuran-3-yl-1-benzothiophen-2-yl)-6-methyl-2-pyridinyl]phenyl]-4-phenyl-2-pyridinyl]phenol

C49H32N2O2S — CID 170524271

About 2-[6-[3-[4-(3-dibenzofuran-3-yl-1-benzothiophen-2-yl)-6-methyl-2-pyridinyl]phenyl]-4-phenyl-2-pyridinyl]phenol

2-[6-[3-[4-(3-dibenzofuran-3-yl-1-benzothiophen-2-yl)-6-methyl-2-pyridinyl]phenyl]-4-phenyl-2-pyridinyl]phenol (PubChem CID 170524271) has the molecular formula C49H32N2O2S and a molecular weight of 712.87 g/mol. Its IUPAC name is 2-[6-[3-[4-(3-dibenzofuran-3-yl-1-benzothiophen-2-yl)-6-methyl-2-pyridinyl]phenyl]-4-phenyl-2-pyridinyl]phenol.

Molecular Properties

• Compound Name: 2-[6-[3-[4-(3-dibenzofuran-3-yl-1-benzothiophen-2-yl)-6-methyl-2-pyridinyl]phenyl]-4-phenyl-2-pyridinyl]phenol
• PubChem CID: 170524271
• Molecular Formula: C49H32N2O2S
• Molecular Weight: 712.87 g/mol
• Exact Mass: 712.22
• IUPAC Name: 2-[6-[3-[4-(3-dibenzofuran-3-yl-1-benzothiophen-2-yl)-6-methyl-2-pyridinyl]phenyl]-4-phenyl-2-pyridinyl]phenol
• SMILES: Cc1cc(-c2sc3ccccc3c2-c2ccc3c(c2)oc2ccccc23)cc(-c2cccc(-c3cc(-c4ccccc4)cc(-c4ccccc4O)n3)c2)n1
• InChI: InChI=1S/C49H32N2O2S/c1-30-24-36(49-48(40-18-7-10-21-47(40)54-49)34-22-23-38-37-16-6-9-20-45(37)53-46(38)29-34)28-41(50-30)32-14-11-15-33(25-32)42-26-35(31-12-3-2-4-13-31)27-43(51-42)39-17-5-8-19-44(39)52/h2-29,52H,1H3
• InChIKey: OMDNENVJYFVYCM-UHFFFAOYSA-N
• XLogP: 13.61
• TPSA: 59.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.87
LogP ≤ 5	13.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[6-[3-[4-(3-dibenzofuran-3-yl-1-benzothiophen-2-yl)-6-methyl-2-pyridinyl]phenyl]-4-phenyl-2-pyridinyl]phenol?

The IUPAC name of 2-[6-[3-[4-(3-dibenzofuran-3-yl-1-benzothiophen-2-yl)-6-methyl-2-pyridinyl]phenyl]-4-phenyl-2-pyridinyl]phenol (CID 170524271) is 2-[6-[3-[4-(3-dibenzofuran-3-yl-1-benzothiophen-2-yl)-6-methyl-2-pyridinyl]phenyl]-4-phenyl-2-pyridinyl]phenol.

What is the SMILES notation for 2-[6-[3-[4-(3-dibenzofuran-3-yl-1-benzothiophen-2-yl)-6-methyl-2-pyridinyl]phenyl]-4-phenyl-2-pyridinyl]phenol?

The canonical SMILES for 2-[6-[3-[4-(3-dibenzofuran-3-yl-1-benzothiophen-2-yl)-6-methyl-2-pyridinyl]phenyl]-4-phenyl-2-pyridinyl]phenol is Cc1cc(-c2sc3ccccc3c2-c2ccc3c(c2)oc2ccccc23)cc(-c2cccc(-c3cc(-c4ccccc4)cc(-c4ccccc4O)n3)c2)n1.

What is the InChIKey of 2-[6-[3-[4-(3-dibenzofuran-3-yl-1-benzothiophen-2-yl)-6-methyl-2-pyridinyl]phenyl]-4-phenyl-2-pyridinyl]phenol?

The InChIKey is OMDNENVJYFVYCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H32N2O2S/c1-30-24-36(49-48(40-18-7-10-21-47(40)54-49)34-22-23-38-37-16-6-9-20-45(37)53-46(38)29-34)28-41(50-30)32-14-11-15-33(25-32)42-26-35(31-12-3-2-4-13-31)27-43(51-42)39-17-5-8-19-44(39)52/h2-29,52H,1H3.

What are the key properties of 2-[6-[3-[4-(3-dibenzofuran-3-yl-1-benzothiophen-2-yl)-6-methyl-2-pyridinyl]phenyl]-4-phenyl-2-pyridinyl]phenol?

2-[6-[3-[4-(3-dibenzofuran-3-yl-1-benzothiophen-2-yl)-6-methyl-2-pyridinyl]phenyl]-4-phenyl-2-pyridinyl]phenol has a molecular weight of 712.87 g/mol, XLogP of 13.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[3-[4-(3-dibenzofuran-3-yl-1-benzothiophen-2-yl)-6-methyl-2-pyridinyl]phenyl]-4-phenyl-2-pyridinyl]phenol is sourced from PubChem (CID 170524271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).