4-[4-[4-[2-[5-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]-2,6-dipyridin-2-ylpyridine

C57H42N6S2 — CID 101457856

About 4-[4-[4-[2-[5-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]-2,6-dipyridin-2-ylpyridine

4-[4-[4-[2-[5-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]-2,6-dipyridin-2-ylpyridine (PubChem CID 101457856) has the molecular formula C57H42N6S2 and a molecular weight of 875.14 g/mol. Its IUPAC name is 4-[4-[4-[2-[5-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]-2,6-dipyridin-2-ylpyridine.

Molecular Properties

• Compound Name: 4-[4-[4-[2-[5-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]-2,6-dipyridin-2-ylpyridine
• PubChem CID: 101457856
• Molecular Formula: C57H42N6S2
• Molecular Weight: 875.14 g/mol
• Exact Mass: 874.29
• IUPAC Name: 4-[4-[4-[2-[5-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]-2,6-dipyridin-2-ylpyridine
• SMILES: Cc1sc(-c2ccc(-c3cc(-c4ccccn4)nc(-c4ccccn4)c3)cc2)cc1C1=C(c2cc(-c3ccc(-c4cc(-c5ccccn5)nc(-c5ccccn5)c4)cc3)sc2C)CCC1
• InChI: InChI=1S/C57H42N6S2/c1-36-46(34-56(64-36)40-22-18-38(19-23-40)42-30-52(48-14-3-7-26-58-48)62-53(31-42)49-15-4-8-27-59-49)44-12-11-13-45(44)47-35-57(65-37(47)2)41-24-20-39(21-25-41)43-32-54(50-16-5-9-28-60-50)63-55(33-43)51-17-6-10-29-61-51/h3-10,14-35H,11-13H2,1-2H3
• InChIKey: BFYOJDGPDDEDFV-UHFFFAOYSA-N
• XLogP: 15.23
• TPSA: 77.34 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	875.14
LogP ≤ 5	15.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[2-[5-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]-2,6-dipyridin-2-ylpyridine?

The IUPAC name of 4-[4-[4-[2-[5-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]-2,6-dipyridin-2-ylpyridine (CID 101457856) is 4-[4-[4-[2-[5-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]-2,6-dipyridin-2-ylpyridine.

What is the SMILES notation for 4-[4-[4-[2-[5-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]-2,6-dipyridin-2-ylpyridine?

The canonical SMILES for 4-[4-[4-[2-[5-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]-2,6-dipyridin-2-ylpyridine is Cc1sc(-c2ccc(-c3cc(-c4ccccn4)nc(-c4ccccn4)c3)cc2)cc1C1=C(c2cc(-c3ccc(-c4cc(-c5ccccn5)nc(-c5ccccn5)c4)cc3)sc2C)CCC1.

What is the InChIKey of 4-[4-[4-[2-[5-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]-2,6-dipyridin-2-ylpyridine?

The InChIKey is BFYOJDGPDDEDFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H42N6S2/c1-36-46(34-56(64-36)40-22-18-38(19-23-40)42-30-52(48-14-3-7-26-58-48)62-53(31-42)49-15-4-8-27-59-49)44-12-11-13-45(44)47-35-57(65-37(47)2)41-24-20-39(21-25-41)43-32-54(50-16-5-9-28-60-50)63-55(33-43)51-17-6-10-29-61-51/h3-10,14-35H,11-13H2,1-2H3.

What are the key properties of 4-[4-[4-[2-[5-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]-2,6-dipyridin-2-ylpyridine?

4-[4-[4-[2-[5-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]-2,6-dipyridin-2-ylpyridine has a molecular weight of 875.14 g/mol, XLogP of 15.23, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[2-[5-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]-2,6-dipyridin-2-ylpyridine is sourced from PubChem (CID 101457856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).