2-[4-[2-[3,5-bis[2-[4-(1-methylimidazol-2-yl)phenyl]phenyl]phenyl]phenyl]-3-dibenzothiophen-3-ylphenyl]pyridine

C67H47N5S — CID 142438932

About 2-[4-[2-[3,5-bis[2-[4-(1-methylimidazol-2-yl)phenyl]phenyl]phenyl]phenyl]-3-dibenzothiophen-3-ylphenyl]pyridine

2-[4-[2-[3,5-bis[2-[4-(1-methylimidazol-2-yl)phenyl]phenyl]phenyl]phenyl]-3-dibenzothiophen-3-ylphenyl]pyridine (PubChem CID 142438932) has the molecular formula C67H47N5S and a molecular weight of 954.22 g/mol. Its IUPAC name is 2-[4-[2-[3,5-bis[2-[4-(1-methylimidazol-2-yl)phenyl]phenyl]phenyl]phenyl]-3-dibenzothiophen-3-ylphenyl]pyridine.

Molecular Properties

• Compound Name: 2-[4-[2-[3,5-bis[2-[4-(1-methylimidazol-2-yl)phenyl]phenyl]phenyl]phenyl]-3-dibenzothiophen-3-ylphenyl]pyridine
• PubChem CID: 142438932
• Molecular Formula: C67H47N5S
• Molecular Weight: 954.22 g/mol
• Exact Mass: 953.36
• IUPAC Name: 2-[4-[2-[3,5-bis[2-[4-(1-methylimidazol-2-yl)phenyl]phenyl]phenyl]phenyl]-3-dibenzothiophen-3-ylphenyl]pyridine
• SMILES: Cn1ccnc1-c1ccc(-c2ccccc2-c2cc(-c3ccccc3-c3ccc(-c4nccn4C)cc3)cc(-c3ccccc3-c3ccc(-c4ccccn4)cc3-c3ccc4c(c3)sc3ccccc34)c2)cc1
• InChI: InChI=1S/C67H47N5S/c1-71-37-35-69-66(71)46-26-22-44(23-27-46)53-13-3-5-15-55(53)50-39-51(56-16-6-4-14-54(56)45-24-28-47(29-25-45)67-70-36-38-72(67)2)41-52(40-50)57-17-7-8-18-58(57)59-32-31-49(63-20-11-12-34-68-63)42-62(59)48-30-33-61-60-19-9-10-21-64(60)73-65(61)43-48/h3-43H,1-2H3
• InChIKey: HKHDRLBLLVBZRE-UHFFFAOYSA-N
• XLogP: 17.59
• TPSA: 48.53 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	954.22
LogP ≤ 5	17.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[3,5-bis[2-[4-(1-methylimidazol-2-yl)phenyl]phenyl]phenyl]phenyl]-3-dibenzothiophen-3-ylphenyl]pyridine?

The IUPAC name of 2-[4-[2-[3,5-bis[2-[4-(1-methylimidazol-2-yl)phenyl]phenyl]phenyl]phenyl]-3-dibenzothiophen-3-ylphenyl]pyridine (CID 142438932) is 2-[4-[2-[3,5-bis[2-[4-(1-methylimidazol-2-yl)phenyl]phenyl]phenyl]phenyl]-3-dibenzothiophen-3-ylphenyl]pyridine.

What is the SMILES notation for 2-[4-[2-[3,5-bis[2-[4-(1-methylimidazol-2-yl)phenyl]phenyl]phenyl]phenyl]-3-dibenzothiophen-3-ylphenyl]pyridine?

The canonical SMILES for 2-[4-[2-[3,5-bis[2-[4-(1-methylimidazol-2-yl)phenyl]phenyl]phenyl]phenyl]-3-dibenzothiophen-3-ylphenyl]pyridine is Cn1ccnc1-c1ccc(-c2ccccc2-c2cc(-c3ccccc3-c3ccc(-c4nccn4C)cc3)cc(-c3ccccc3-c3ccc(-c4ccccn4)cc3-c3ccc4c(c3)sc3ccccc34)c2)cc1.

What is the InChIKey of 2-[4-[2-[3,5-bis[2-[4-(1-methylimidazol-2-yl)phenyl]phenyl]phenyl]phenyl]-3-dibenzothiophen-3-ylphenyl]pyridine?

The InChIKey is HKHDRLBLLVBZRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H47N5S/c1-71-37-35-69-66(71)46-26-22-44(23-27-46)53-13-3-5-15-55(53)50-39-51(56-16-6-4-14-54(56)45-24-28-47(29-25-45)67-70-36-38-72(67)2)41-52(40-50)57-17-7-8-18-58(57)59-32-31-49(63-20-11-12-34-68-63)42-62(59)48-30-33-61-60-19-9-10-21-64(60)73-65(61)43-48/h3-43H,1-2H3.

What are the key properties of 2-[4-[2-[3,5-bis[2-[4-(1-methylimidazol-2-yl)phenyl]phenyl]phenyl]phenyl]-3-dibenzothiophen-3-ylphenyl]pyridine?

2-[4-[2-[3,5-bis[2-[4-(1-methylimidazol-2-yl)phenyl]phenyl]phenyl]phenyl]-3-dibenzothiophen-3-ylphenyl]pyridine has a molecular weight of 954.22 g/mol, XLogP of 17.59, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[3,5-bis[2-[4-(1-methylimidazol-2-yl)phenyl]phenyl]phenyl]phenyl]-3-dibenzothiophen-3-ylphenyl]pyridine is sourced from PubChem (CID 142438932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).