2-(3,5-diphenylphenyl)-1-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-phenylthieno[2,3-c]quinoline

C63H41N3S — CID 164716410

About 2-(3,5-diphenylphenyl)-1-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-phenylthieno[2,3-c]quinoline

2-(3,5-diphenylphenyl)-1-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-phenylthieno[2,3-c]quinoline (PubChem CID 164716410) has the molecular formula C63H41N3S and a molecular weight of 872.11 g/mol. Its IUPAC name is 2-(3,5-diphenylphenyl)-1-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-phenylthieno[2,3-c]quinoline.

Molecular Properties

• Compound Name: 2-(3,5-diphenylphenyl)-1-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-phenylthieno[2,3-c]quinoline
• PubChem CID: 164716410
• Molecular Formula: C63H41N3S
• Molecular Weight: 872.11 g/mol
• Exact Mass: 871.30
• IUPAC Name: 2-(3,5-diphenylphenyl)-1-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-phenylthieno[2,3-c]quinoline
• SMILES: c1ccc(-c2cc(-c3ccccc3)cc(-c3sc4c(-c5ccccc5)nc5ccccc5c4c3-c3ccc(-c4ccc(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)cc4)cc3)c2)cc1
• InChI: InChI=1S/C63H41N3S/c1-6-18-42(19-7-1)51-38-52(43-20-8-2-9-21-43)40-53(39-51)61-58(59-54-28-16-17-29-55(54)64-60(62(59)67-61)49-24-12-4-13-25-49)48-36-32-45(33-37-48)44-30-34-47(35-31-44)57-41-56(46-22-10-3-11-23-46)65-63(66-57)50-26-14-5-15-27-50/h1-41H
• InChIKey: TWZCUQJTAFBIDV-UHFFFAOYSA-N
• XLogP: 17.24
• TPSA: 38.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	872.11
LogP ≤ 5	17.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-diphenylphenyl)-1-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-phenylthieno[2,3-c]quinoline?

The IUPAC name of 2-(3,5-diphenylphenyl)-1-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-phenylthieno[2,3-c]quinoline (CID 164716410) is 2-(3,5-diphenylphenyl)-1-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-phenylthieno[2,3-c]quinoline.

What is the SMILES notation for 2-(3,5-diphenylphenyl)-1-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-phenylthieno[2,3-c]quinoline?

The canonical SMILES for 2-(3,5-diphenylphenyl)-1-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-phenylthieno[2,3-c]quinoline is c1ccc(-c2cc(-c3ccccc3)cc(-c3sc4c(-c5ccccc5)nc5ccccc5c4c3-c3ccc(-c4ccc(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)cc4)cc3)c2)cc1.

What is the InChIKey of 2-(3,5-diphenylphenyl)-1-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-phenylthieno[2,3-c]quinoline?

The InChIKey is TWZCUQJTAFBIDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H41N3S/c1-6-18-42(19-7-1)51-38-52(43-20-8-2-9-21-43)40-53(39-51)61-58(59-54-28-16-17-29-55(54)64-60(62(59)67-61)49-24-12-4-13-25-49)48-36-32-45(33-37-48)44-30-34-47(35-31-44)57-41-56(46-22-10-3-11-23-46)65-63(66-57)50-26-14-5-15-27-50/h1-41H.

What are the key properties of 2-(3,5-diphenylphenyl)-1-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-phenylthieno[2,3-c]quinoline?

2-(3,5-diphenylphenyl)-1-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-phenylthieno[2,3-c]quinoline has a molecular weight of 872.11 g/mol, XLogP of 17.24, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,5-diphenylphenyl)-1-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-4-phenylthieno[2,3-c]quinoline is sourced from PubChem (CID 164716410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).