2-[4-[2,4-bis(4-pyridin-2-ylphenyl)-5-(4-pyrimidin-2-ylphenyl)phenyl]phenyl]pyrimidine

C48H32N6 — CID 67990657

IUPAC2-[4-[2,4-bis(4-pyridin-2-ylphenyl)-5-(4-pyrimidin-2-ylphenyl)phenyl]phenyl]pyrimidine
SMILESc1ccc(-c2ccc(-c3cc(-c4ccc(-c5ccccn5)cc4)c(-c4ccc(-c5ncccn5)cc4)cc3-c3ccc(-c4ncccn4)cc3)cc2)nc1
InChIInChI=1S/C48H32N6/c1-3-25-49-45(7-1)37-17-9-33(10-18-37)41-31-42(34-11-19-38(20-12-34)46-8-2-4-26-50-46)44(36-15-23-40(24-16-36)48-53-29-6-30-54-48)32-43(41)35-13-21-39(22-14-35)47-51-27-5-28-52-47/h1-32H
InChIKeyGMXKQOMTKYHCLU-UHFFFAOYSA-N
MW692.83 g/mol
LogP11.39
Rot. Bonds8

About 2-[4-[2,4-bis(4-pyridin-2-ylphenyl)-5-(4-pyrimidin-2-ylphenyl)phenyl]phenyl]pyrimidine

2-[4-[2,4-bis(4-pyridin-2-ylphenyl)-5-(4-pyrimidin-2-ylphenyl)phenyl]phenyl]pyrimidine (PubChem CID 67990657) has the molecular formula C48H32N6 and a molecular weight of 692.83 g/mol. Its IUPAC name is 2-[4-[2,4-bis(4-pyridin-2-ylphenyl)-5-(4-pyrimidin-2-ylphenyl)phenyl]phenyl]pyrimidine.

Molecular Properties

Compound Name2-[4-[2,4-bis(4-pyridin-2-ylphenyl)-5-(4-pyrimidin-2-ylphenyl)phenyl]phenyl]pyrimidine
PubChem CID67990657
Molecular FormulaC48H32N6
Molecular Weight692.83 g/mol
Exact Mass692.27
IUPAC Name2-[4-[2,4-bis(4-pyridin-2-ylphenyl)-5-(4-pyrimidin-2-ylphenyl)phenyl]phenyl]pyrimidine
SMILESc1ccc(-c2ccc(-c3cc(-c4ccc(-c5ccccn5)cc4)c(-c4ccc(-c5ncccn5)cc4)cc3-c3ccc(-c4ncccn4)cc3)cc2)nc1
InChIInChI=1S/C48H32N6/c1-3-25-49-45(7-1)37-17-9-33(10-18-37)41-31-42(34-11-19-38(20-12-34)46-8-2-4-26-50-46)44(36-15-23-40(24-16-36)48-53-29-6-30-54-48)32-43(41)35-13-21-39(22-14-35)47-51-27-5-28-52-47/h1-32H
InChIKeyGMXKQOMTKYHCLU-UHFFFAOYSA-N
XLogP11.39
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.83
LogP ≤ 511.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2,4-bis(4-pyridin-2-ylphenyl)-5-(4-pyrimidin-2-ylphenyl)phenyl]phenyl]pyrimidine?
The IUPAC name of 2-[4-[2,4-bis(4-pyridin-2-ylphenyl)-5-(4-pyrimidin-2-ylphenyl)phenyl]phenyl]pyrimidine (CID 67990657) is 2-[4-[2,4-bis(4-pyridin-2-ylphenyl)-5-(4-pyrimidin-2-ylphenyl)phenyl]phenyl]pyrimidine.
What is the SMILES notation for 2-[4-[2,4-bis(4-pyridin-2-ylphenyl)-5-(4-pyrimidin-2-ylphenyl)phenyl]phenyl]pyrimidine?
The canonical SMILES for 2-[4-[2,4-bis(4-pyridin-2-ylphenyl)-5-(4-pyrimidin-2-ylphenyl)phenyl]phenyl]pyrimidine is c1ccc(-c2ccc(-c3cc(-c4ccc(-c5ccccn5)cc4)c(-c4ccc(-c5ncccn5)cc4)cc3-c3ccc(-c4ncccn4)cc3)cc2)nc1.
What is the InChIKey of 2-[4-[2,4-bis(4-pyridin-2-ylphenyl)-5-(4-pyrimidin-2-ylphenyl)phenyl]phenyl]pyrimidine?
The InChIKey is GMXKQOMTKYHCLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H32N6/c1-3-25-49-45(7-1)37-17-9-33(10-18-37)41-31-42(34-11-19-38(20-12-34)46-8-2-4-26-50-46)44(36-15-23-40(24-16-36)48-53-29-6-30-54-48)32-43(41)35-13-21-39(22-14-35)47-51-27-5-28-52-47/h1-32H.
What are the key properties of 2-[4-[2,4-bis(4-pyridin-2-ylphenyl)-5-(4-pyrimidin-2-ylphenyl)phenyl]phenyl]pyrimidine?
2-[4-[2,4-bis(4-pyridin-2-ylphenyl)-5-(4-pyrimidin-2-ylphenyl)phenyl]phenyl]pyrimidine has a molecular weight of 692.83 g/mol, XLogP of 11.39, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2,4-bis(4-pyridin-2-ylphenyl)-5-(4-pyrimidin-2-ylphenyl)phenyl]phenyl]pyrimidine is sourced from PubChem (CID 67990657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).