2,4-bis(3,5-diphenylphenyl)-6-[4-[3-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]phenyl]pyrimidine

C81H55N3 — CID 167363729

About 2,4-bis(3,5-diphenylphenyl)-6-[4-[3-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]phenyl]pyrimidine

2,4-bis(3,5-diphenylphenyl)-6-[4-[3-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]phenyl]pyrimidine (PubChem CID 167363729) has the molecular formula C81H55N3 and a molecular weight of 1070.35 g/mol. Its IUPAC name is 2,4-bis(3,5-diphenylphenyl)-6-[4-[3-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]phenyl]pyrimidine.

Molecular Properties

• Compound Name: 2,4-bis(3,5-diphenylphenyl)-6-[4-[3-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]phenyl]pyrimidine
• PubChem CID: 167363729
• Molecular Formula: C81H55N3
• Molecular Weight: 1070.35 g/mol
• Exact Mass: 1069.44
• IUPAC Name: 2,4-bis(3,5-diphenylphenyl)-6-[4-[3-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]phenyl]pyrimidine
• SMILES: c1ccc(-c2cc(-c3ccccc3)cc(-c3cc(-c4ccc(-c5cccc(-c6c(-c7ccccc7)c(-c7ccccc7)nc(-c7ccccc7)c6-c6ccccc6)c5)cc4)nc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)n3)c2)cc1
• InChI: InChI=1S/C81H55N3/c1-9-26-56(27-10-1)68-49-69(57-28-11-2-12-29-57)52-72(51-68)75-55-74(82-81(83-75)73-53-70(58-30-13-3-14-31-58)50-71(54-73)59-32-15-4-16-33-59)61-46-44-60(45-47-61)66-42-25-43-67(48-66)76-77(62-34-17-5-18-35-62)79(64-38-21-7-22-39-64)84-80(65-40-23-8-24-41-65)78(76)63-36-19-6-20-37-63/h1-55H
• InChIKey: ZDQUYBKLFZYDMC-UHFFFAOYSA-N
• XLogP: 21.54
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1070.35
LogP ≤ 5	21.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2,4-bis(3,5-diphenylphenyl)-6-[4-[3-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]phenyl]pyrimidine?

The IUPAC name of 2,4-bis(3,5-diphenylphenyl)-6-[4-[3-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]phenyl]pyrimidine (CID 167363729) is 2,4-bis(3,5-diphenylphenyl)-6-[4-[3-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]phenyl]pyrimidine.

What is the SMILES notation for 2,4-bis(3,5-diphenylphenyl)-6-[4-[3-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]phenyl]pyrimidine?

The canonical SMILES for 2,4-bis(3,5-diphenylphenyl)-6-[4-[3-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]phenyl]pyrimidine is c1ccc(-c2cc(-c3ccccc3)cc(-c3cc(-c4ccc(-c5cccc(-c6c(-c7ccccc7)c(-c7ccccc7)nc(-c7ccccc7)c6-c6ccccc6)c5)cc4)nc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)n3)c2)cc1.

What is the InChIKey of 2,4-bis(3,5-diphenylphenyl)-6-[4-[3-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]phenyl]pyrimidine?

The InChIKey is ZDQUYBKLFZYDMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H55N3/c1-9-26-56(27-10-1)68-49-69(57-28-11-2-12-29-57)52-72(51-68)75-55-74(82-81(83-75)73-53-70(58-30-13-3-14-31-58)50-71(54-73)59-32-15-4-16-33-59)61-46-44-60(45-47-61)66-42-25-43-67(48-66)76-77(62-34-17-5-18-35-62)79(64-38-21-7-22-39-64)84-80(65-40-23-8-24-41-65)78(76)63-36-19-6-20-37-63/h1-55H.

What are the key properties of 2,4-bis(3,5-diphenylphenyl)-6-[4-[3-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]phenyl]pyrimidine?

2,4-bis(3,5-diphenylphenyl)-6-[4-[3-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]phenyl]pyrimidine has a molecular weight of 1070.35 g/mol, XLogP of 21.54, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-bis(3,5-diphenylphenyl)-6-[4-[3-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]phenyl]pyrimidine is sourced from PubChem (CID 167363729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).