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

C69H47N3 — CID 167363690

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

4,6-bis(4-phenylphenyl)-2-[3-[3-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]phenyl]pyrimidine (PubChem CID 167363690) has the molecular formula C69H47N3 and a molecular weight of 918.16 g/mol. Its IUPAC name is 4,6-bis(4-phenylphenyl)-2-[3-[3-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]phenyl]pyrimidine.

Molecular Properties

• Compound Name: 4,6-bis(4-phenylphenyl)-2-[3-[3-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]phenyl]pyrimidine
• PubChem CID: 167363690
• Molecular Formula: C69H47N3
• Molecular Weight: 918.16 g/mol
• Exact Mass: 917.38
• IUPAC Name: 4,6-bis(4-phenylphenyl)-2-[3-[3-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]phenyl]pyrimidine
• SMILES: c1ccc(-c2ccc(-c3cc(-c4ccc(-c5ccccc5)cc4)nc(-c4cccc(-c5cccc(-c6c(-c7ccccc7)c(-c7ccccc7)nc(-c7ccccc7)c6-c6ccccc6)c5)c4)n3)cc2)cc1
• InChI: InChI=1S/C69H47N3/c1-7-21-48(22-8-1)50-37-41-52(42-38-50)62-47-63(53-43-39-51(40-44-53)49-23-9-2-10-24-49)71-69(70-62)61-36-20-34-59(46-61)58-33-19-35-60(45-58)64-65(54-25-11-3-12-26-54)67(56-29-15-5-16-30-56)72-68(57-31-17-6-18-32-57)66(64)55-27-13-4-14-28-55/h1-47H
• InChIKey: SSPCNRXJGXZKNY-UHFFFAOYSA-N
• XLogP: 18.21
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	918.16
LogP ≤ 5	18.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 4,6-bis(4-phenylphenyl)-2-[3-[3-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]phenyl]pyrimidine (CID 167363690) is 4,6-bis(4-phenylphenyl)-2-[3-[3-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]phenyl]pyrimidine.

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

The canonical SMILES for 4,6-bis(4-phenylphenyl)-2-[3-[3-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]phenyl]pyrimidine is c1ccc(-c2ccc(-c3cc(-c4ccc(-c5ccccc5)cc4)nc(-c4cccc(-c5cccc(-c6c(-c7ccccc7)c(-c7ccccc7)nc(-c7ccccc7)c6-c6ccccc6)c5)c4)n3)cc2)cc1.

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

The InChIKey is SSPCNRXJGXZKNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H47N3/c1-7-21-48(22-8-1)50-37-41-52(42-38-50)62-47-63(53-43-39-51(40-44-53)49-23-9-2-10-24-49)71-69(70-62)61-36-20-34-59(46-61)58-33-19-35-60(45-58)64-65(54-25-11-3-12-26-54)67(56-29-15-5-16-30-56)72-68(57-31-17-6-18-32-57)66(64)55-27-13-4-14-28-55/h1-47H.

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

4,6-bis(4-phenylphenyl)-2-[3-[3-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]phenyl]pyrimidine has a molecular weight of 918.16 g/mol, XLogP of 18.21, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4,6-bis(4-phenylphenyl)-2-[3-[3-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]phenyl]pyrimidine is sourced from PubChem (CID 167363690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).