2-[2,4-bis(3,5-dipyridin-2-ylphenyl)-5-(5-phenylpyrimidin-2-yl)phenyl]-5-phenylpyrimidine

C58H38N8 — CID 67990629

IUPAC2-[2,4-bis(3,5-dipyridin-2-ylphenyl)-5-(5-phenylpyrimidin-2-yl)phenyl]-5-phenylpyrimidine
SMILESc1ccc(-c2cnc(-c3cc(-c4ncc(-c5ccccc5)cn4)c(-c4cc(-c5ccccn5)cc(-c5ccccn5)c4)cc3-c3cc(-c4ccccn4)cc(-c4ccccn4)c3)nc2)cc1
InChIInChI=1S/C58H38N8/c1-3-15-39(16-4-1)47-35-63-57(64-36-47)51-34-52(58-65-37-48(38-66-58)40-17-5-2-6-18-40)50(42-29-45(55-21-9-13-25-61-55)32-46(30-42)56-22-10-14-26-62-56)33-49(51)41-27-43(53-19-7-11-23-59-53)31-44(28-41)54-20-8-12-24-60-54/h1-38H
InChIKeyJPMUKCKSRJCWNV-UHFFFAOYSA-N
MW847.00 g/mol
LogP13.52
Rot. Bonds10

About 2-[2,4-bis(3,5-dipyridin-2-ylphenyl)-5-(5-phenylpyrimidin-2-yl)phenyl]-5-phenylpyrimidine

2-[2,4-bis(3,5-dipyridin-2-ylphenyl)-5-(5-phenylpyrimidin-2-yl)phenyl]-5-phenylpyrimidine (PubChem CID 67990629) has the molecular formula C58H38N8 and a molecular weight of 847.00 g/mol. Its IUPAC name is 2-[2,4-bis(3,5-dipyridin-2-ylphenyl)-5-(5-phenylpyrimidin-2-yl)phenyl]-5-phenylpyrimidine.

Molecular Properties

Compound Name2-[2,4-bis(3,5-dipyridin-2-ylphenyl)-5-(5-phenylpyrimidin-2-yl)phenyl]-5-phenylpyrimidine
PubChem CID67990629
Molecular FormulaC58H38N8
Molecular Weight847.00 g/mol
Exact Mass846.32
IUPAC Name2-[2,4-bis(3,5-dipyridin-2-ylphenyl)-5-(5-phenylpyrimidin-2-yl)phenyl]-5-phenylpyrimidine
SMILESc1ccc(-c2cnc(-c3cc(-c4ncc(-c5ccccc5)cn4)c(-c4cc(-c5ccccn5)cc(-c5ccccn5)c4)cc3-c3cc(-c4ccccn4)cc(-c4ccccn4)c3)nc2)cc1
InChIInChI=1S/C58H38N8/c1-3-15-39(16-4-1)47-35-63-57(64-36-47)51-34-52(58-65-37-48(38-66-58)40-17-5-2-6-18-40)50(42-29-45(55-21-9-13-25-61-55)32-46(30-42)56-22-10-14-26-62-56)33-49(51)41-27-43(53-19-7-11-23-59-53)31-44(28-41)54-20-8-12-24-60-54/h1-38H
InChIKeyJPMUKCKSRJCWNV-UHFFFAOYSA-N
XLogP13.52
TPSA103.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.00
LogP ≤ 513.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2,4-bis(3,5-dipyridin-2-ylphenyl)-5-(5-phenylpyrimidin-2-yl)phenyl]-5-phenylpyrimidine?
The IUPAC name of 2-[2,4-bis(3,5-dipyridin-2-ylphenyl)-5-(5-phenylpyrimidin-2-yl)phenyl]-5-phenylpyrimidine (CID 67990629) is 2-[2,4-bis(3,5-dipyridin-2-ylphenyl)-5-(5-phenylpyrimidin-2-yl)phenyl]-5-phenylpyrimidine.
What is the SMILES notation for 2-[2,4-bis(3,5-dipyridin-2-ylphenyl)-5-(5-phenylpyrimidin-2-yl)phenyl]-5-phenylpyrimidine?
The canonical SMILES for 2-[2,4-bis(3,5-dipyridin-2-ylphenyl)-5-(5-phenylpyrimidin-2-yl)phenyl]-5-phenylpyrimidine is c1ccc(-c2cnc(-c3cc(-c4ncc(-c5ccccc5)cn4)c(-c4cc(-c5ccccn5)cc(-c5ccccn5)c4)cc3-c3cc(-c4ccccn4)cc(-c4ccccn4)c3)nc2)cc1.
What is the InChIKey of 2-[2,4-bis(3,5-dipyridin-2-ylphenyl)-5-(5-phenylpyrimidin-2-yl)phenyl]-5-phenylpyrimidine?
The InChIKey is JPMUKCKSRJCWNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H38N8/c1-3-15-39(16-4-1)47-35-63-57(64-36-47)51-34-52(58-65-37-48(38-66-58)40-17-5-2-6-18-40)50(42-29-45(55-21-9-13-25-61-55)32-46(30-42)56-22-10-14-26-62-56)33-49(51)41-27-43(53-19-7-11-23-59-53)31-44(28-41)54-20-8-12-24-60-54/h1-38H.
What are the key properties of 2-[2,4-bis(3,5-dipyridin-2-ylphenyl)-5-(5-phenylpyrimidin-2-yl)phenyl]-5-phenylpyrimidine?
2-[2,4-bis(3,5-dipyridin-2-ylphenyl)-5-(5-phenylpyrimidin-2-yl)phenyl]-5-phenylpyrimidine has a molecular weight of 847.00 g/mol, XLogP of 13.52, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-bis(3,5-dipyridin-2-ylphenyl)-5-(5-phenylpyrimidin-2-yl)phenyl]-5-phenylpyrimidine is sourced from PubChem (CID 67990629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).