2-[4-[4-(4-diphenylphosphorylphenyl)phenyl]phenyl]-4,6-diphenylpyrimidine

C46H33N2OP — CID 140901916

IUPAC2-[4-[4-(4-diphenylphosphorylphenyl)phenyl]phenyl]-4,6-diphenylpyrimidine
SMILESO=P(c1ccccc1)(c1ccccc1)c1ccc(-c2ccc(-c3ccc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)cc3)cc2)cc1
InChIInChI=1S/C46H33N2OP/c49-50(41-17-9-3-10-18-41,42-19-11-4-12-20-42)43-31-29-37(30-32-43)35-23-21-34(22-24-35)36-25-27-40(28-26-36)46-47-44(38-13-5-1-6-14-38)33-45(48-46)39-15-7-2-8-16-39/h1-33H
InChIKeyUBSLHMDJQYUXGI-UHFFFAOYSA-N
MW660.76 g/mol
LogP10.45
Rot. Bonds8

About 2-[4-[4-(4-diphenylphosphorylphenyl)phenyl]phenyl]-4,6-diphenylpyrimidine

2-[4-[4-(4-diphenylphosphorylphenyl)phenyl]phenyl]-4,6-diphenylpyrimidine (PubChem CID 140901916) has the molecular formula C46H33N2OP and a molecular weight of 660.76 g/mol. Its IUPAC name is 2-[4-[4-(4-diphenylphosphorylphenyl)phenyl]phenyl]-4,6-diphenylpyrimidine.

Molecular Properties

Compound Name2-[4-[4-(4-diphenylphosphorylphenyl)phenyl]phenyl]-4,6-diphenylpyrimidine
PubChem CID140901916
Molecular FormulaC46H33N2OP
Molecular Weight660.76 g/mol
Exact Mass660.23
IUPAC Name2-[4-[4-(4-diphenylphosphorylphenyl)phenyl]phenyl]-4,6-diphenylpyrimidine
SMILESO=P(c1ccccc1)(c1ccccc1)c1ccc(-c2ccc(-c3ccc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)cc3)cc2)cc1
InChIInChI=1S/C46H33N2OP/c49-50(41-17-9-3-10-18-41,42-19-11-4-12-20-42)43-31-29-37(30-32-43)35-23-21-34(22-24-35)36-25-27-40(28-26-36)46-47-44(38-13-5-1-6-14-38)33-45(48-46)39-15-7-2-8-16-39/h1-33H
InChIKeyUBSLHMDJQYUXGI-UHFFFAOYSA-N
XLogP10.45
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.76
LogP ≤ 510.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

4-[4-[4-(4-diphenylphosphorylphenyl)phenyl]phenyl]-2,6-diphenylpyrimidine
CID 140901998
2-[4-[6-(4-diphenylphosphorylphenyl)naphthalen-2-yl]phenyl]-4,6-diphenylpyrimidine
CID 155273418
2-[4-[4-[4-(4-diphenylphosphorylphenyl)phenyl]phenyl]phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 140901969
2-phenyl-4,6-bis(4-phenylphenyl)pyrimidine
CID 58604250
2-[4-[6-(4-diphenylphosphorylphenyl)naphthalen-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 140901948
2-[4-[4-(4-diphenylphosphorylphenyl)naphthalen-1-yl]phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 140901945
2,4-diphenyl-6-[4-[3-(3-phenylphenyl)phenyl]phenyl]pyrimidine
CID 58943731
2,4-bis(3,5-difluorophenyl)-6-[4-(4-diphenylphosphorylphenyl)phenyl]-1,3,5-triazine
CID 138605140
2-[3-(6-diphenylphosphorylnaphthalen-2-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine;2-[3-(6-diphenylphosphorylnaphthalen-2-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;2-[3-(4-diphenylphosphorylphenyl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 159382370
4,6-bis(4-phenylphenyl)-2-[4-(2,4,5-triphenylphenyl)phenyl]pyrimidine
CID 175754260
2-(4-diphenylphosphorylphenyl)-4-(3-fluorophenyl)-6-(4-fluorophenyl)-1,3,5-triazine
CID 138605176
1,3-bis(4-diphenylphosphorylphenyl)benzene
CID 102485161

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-diphenylphosphorylphenyl)phenyl]phenyl]-4,6-diphenylpyrimidine?
The IUPAC name of 2-[4-[4-(4-diphenylphosphorylphenyl)phenyl]phenyl]-4,6-diphenylpyrimidine (CID 140901916) is 2-[4-[4-(4-diphenylphosphorylphenyl)phenyl]phenyl]-4,6-diphenylpyrimidine.
What is the SMILES notation for 2-[4-[4-(4-diphenylphosphorylphenyl)phenyl]phenyl]-4,6-diphenylpyrimidine?
The canonical SMILES for 2-[4-[4-(4-diphenylphosphorylphenyl)phenyl]phenyl]-4,6-diphenylpyrimidine is O=P(c1ccccc1)(c1ccccc1)c1ccc(-c2ccc(-c3ccc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)cc3)cc2)cc1.
What is the InChIKey of 2-[4-[4-(4-diphenylphosphorylphenyl)phenyl]phenyl]-4,6-diphenylpyrimidine?
The InChIKey is UBSLHMDJQYUXGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H33N2OP/c49-50(41-17-9-3-10-18-41,42-19-11-4-12-20-42)43-31-29-37(30-32-43)35-23-21-34(22-24-35)36-25-27-40(28-26-36)46-47-44(38-13-5-1-6-14-38)33-45(48-46)39-15-7-2-8-16-39/h1-33H.
What are the key properties of 2-[4-[4-(4-diphenylphosphorylphenyl)phenyl]phenyl]-4,6-diphenylpyrimidine?
2-[4-[4-(4-diphenylphosphorylphenyl)phenyl]phenyl]-4,6-diphenylpyrimidine has a molecular weight of 660.76 g/mol, XLogP of 10.45, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-diphenylphosphorylphenyl)phenyl]phenyl]-4,6-diphenylpyrimidine is sourced from PubChem (CID 140901916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).