2-[4-[2,4-bis(3-phenylphenyl)-5-(4-pyrimidin-2-ylphenyl)phenyl]phenyl]pyrimidine

C50H34N4 — CID 67990689

IUPAC2-[4-[2,4-bis(3-phenylphenyl)-5-(4-pyrimidin-2-ylphenyl)phenyl]phenyl]pyrimidine
SMILESc1ccc(-c2cccc(-c3cc(-c4cccc(-c5ccccc5)c4)c(-c4ccc(-c5ncccn5)cc4)cc3-c3ccc(-c4ncccn4)cc3)c2)cc1
InChIInChI=1S/C50H34N4/c1-3-11-35(12-4-1)41-15-7-17-43(31-41)47-34-48(44-18-8-16-42(32-44)36-13-5-2-6-14-36)46(38-21-25-40(26-22-38)50-53-29-10-30-54-50)33-45(47)37-19-23-39(24-20-37)49-51-27-9-28-52-49/h1-34H
InChIKeyMTMCWTFCVGRCJT-UHFFFAOYSA-N
MW690.85 g/mol
LogP12.60
Rot. Bonds8

About 2-[4-[2,4-bis(3-phenylphenyl)-5-(4-pyrimidin-2-ylphenyl)phenyl]phenyl]pyrimidine

2-[4-[2,4-bis(3-phenylphenyl)-5-(4-pyrimidin-2-ylphenyl)phenyl]phenyl]pyrimidine (PubChem CID 67990689) has the molecular formula C50H34N4 and a molecular weight of 690.85 g/mol. Its IUPAC name is 2-[4-[2,4-bis(3-phenylphenyl)-5-(4-pyrimidin-2-ylphenyl)phenyl]phenyl]pyrimidine.

Molecular Properties

Compound Name2-[4-[2,4-bis(3-phenylphenyl)-5-(4-pyrimidin-2-ylphenyl)phenyl]phenyl]pyrimidine
PubChem CID67990689
Molecular FormulaC50H34N4
Molecular Weight690.85 g/mol
Exact Mass690.28
IUPAC Name2-[4-[2,4-bis(3-phenylphenyl)-5-(4-pyrimidin-2-ylphenyl)phenyl]phenyl]pyrimidine
SMILESc1ccc(-c2cccc(-c3cc(-c4cccc(-c5ccccc5)c4)c(-c4ccc(-c5ncccn5)cc4)cc3-c3ccc(-c4ncccn4)cc3)c2)cc1
InChIInChI=1S/C50H34N4/c1-3-11-35(12-4-1)41-15-7-17-43(31-41)47-34-48(44-18-8-16-42(32-44)36-13-5-2-6-14-36)46(38-21-25-40(26-22-38)50-53-29-10-30-54-50)33-45(47)37-19-23-39(24-20-37)49-51-27-9-28-52-49/h1-34H
InChIKeyMTMCWTFCVGRCJT-UHFFFAOYSA-N
XLogP12.60
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.85
LogP ≤ 512.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2,4-bis(3-phenylphenyl)-5-(4-pyrimidin-2-ylphenyl)phenyl]phenyl]pyrimidine?
The IUPAC name of 2-[4-[2,4-bis(3-phenylphenyl)-5-(4-pyrimidin-2-ylphenyl)phenyl]phenyl]pyrimidine (CID 67990689) is 2-[4-[2,4-bis(3-phenylphenyl)-5-(4-pyrimidin-2-ylphenyl)phenyl]phenyl]pyrimidine.
What is the SMILES notation for 2-[4-[2,4-bis(3-phenylphenyl)-5-(4-pyrimidin-2-ylphenyl)phenyl]phenyl]pyrimidine?
The canonical SMILES for 2-[4-[2,4-bis(3-phenylphenyl)-5-(4-pyrimidin-2-ylphenyl)phenyl]phenyl]pyrimidine is c1ccc(-c2cccc(-c3cc(-c4cccc(-c5ccccc5)c4)c(-c4ccc(-c5ncccn5)cc4)cc3-c3ccc(-c4ncccn4)cc3)c2)cc1.
What is the InChIKey of 2-[4-[2,4-bis(3-phenylphenyl)-5-(4-pyrimidin-2-ylphenyl)phenyl]phenyl]pyrimidine?
The InChIKey is MTMCWTFCVGRCJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H34N4/c1-3-11-35(12-4-1)41-15-7-17-43(31-41)47-34-48(44-18-8-16-42(32-44)36-13-5-2-6-14-36)46(38-21-25-40(26-22-38)50-53-29-10-30-54-50)33-45(47)37-19-23-39(24-20-37)49-51-27-9-28-52-49/h1-34H.
What are the key properties of 2-[4-[2,4-bis(3-phenylphenyl)-5-(4-pyrimidin-2-ylphenyl)phenyl]phenyl]pyrimidine?
2-[4-[2,4-bis(3-phenylphenyl)-5-(4-pyrimidin-2-ylphenyl)phenyl]phenyl]pyrimidine has a molecular weight of 690.85 g/mol, XLogP of 12.60, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2,4-bis(3-phenylphenyl)-5-(4-pyrimidin-2-ylphenyl)phenyl]phenyl]pyrimidine is sourced from PubChem (CID 67990689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).