2-[4-[4-[4-(4-diphenylphosphorylphenyl)phenyl]naphthalen-1-yl]phenyl]-4,5,6-trimethylpyrimidine

C47H37N2OP — CID 139516675

IUPAC2-[4-[4-[4-(4-diphenylphosphorylphenyl)phenyl]naphthalen-1-yl]phenyl]-4,5,6-trimethylpyrimidine
SMILESCc1nc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(P(=O)(c6ccccc6)c6ccccc6)cc5)cc4)c4ccccc34)cc2)nc(C)c1C
InChIInChI=1S/C47H37N2OP/c1-32-33(2)48-47(49-34(32)3)39-24-22-38(23-25-39)44-31-30-43(45-16-10-11-17-46(44)45)37-20-18-35(19-21-37)36-26-28-42(29-27-36)51(50,40-12-6-4-7-13-40)41-14-8-5-9-15-41/h4-31H,1-3H3
InChIKeyQFEUMMCPCUNEAU-UHFFFAOYSA-N
MW676.80 g/mol
LogP10.86
Rot. Bonds7

About 2-[4-[4-[4-(4-diphenylphosphorylphenyl)phenyl]naphthalen-1-yl]phenyl]-4,5,6-trimethylpyrimidine

2-[4-[4-[4-(4-diphenylphosphorylphenyl)phenyl]naphthalen-1-yl]phenyl]-4,5,6-trimethylpyrimidine (PubChem CID 139516675) has the molecular formula C47H37N2OP and a molecular weight of 676.80 g/mol. Its IUPAC name is 2-[4-[4-[4-(4-diphenylphosphorylphenyl)phenyl]naphthalen-1-yl]phenyl]-4,5,6-trimethylpyrimidine.

Molecular Properties

Compound Name2-[4-[4-[4-(4-diphenylphosphorylphenyl)phenyl]naphthalen-1-yl]phenyl]-4,5,6-trimethylpyrimidine
PubChem CID139516675
Molecular FormulaC47H37N2OP
Molecular Weight676.80 g/mol
Exact Mass676.26
IUPAC Name2-[4-[4-[4-(4-diphenylphosphorylphenyl)phenyl]naphthalen-1-yl]phenyl]-4,5,6-trimethylpyrimidine
SMILESCc1nc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(P(=O)(c6ccccc6)c6ccccc6)cc5)cc4)c4ccccc34)cc2)nc(C)c1C
InChIInChI=1S/C47H37N2OP/c1-32-33(2)48-47(49-34(32)3)39-24-22-38(23-25-39)44-31-30-43(45-16-10-11-17-46(44)45)37-20-18-35(19-21-37)36-26-28-42(29-27-36)51(50,40-12-6-4-7-13-40)41-14-8-5-9-15-41/h4-31H,1-3H3
InChIKeyQFEUMMCPCUNEAU-UHFFFAOYSA-N
XLogP10.86
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.80
LogP ≤ 510.86
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

2-[4-[4-(4-diphenylphosphorylphenyl)naphthalen-1-yl]phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 140901945
2-[4-[4-[4-(4-dimethylphosphorylphenyl)phenyl]naphthalen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 146505901
2-[4-[4-[4-(4-diphenylphosphorylphenyl)phenyl]phenyl]phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 140901969
2-[4-[4-(4-dinaphthalen-1-ylphosphorylphenyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-[4-[4-(4-dinaphthalen-1-ylphosphorylphenyl)phenyl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-[4-(4-dinaphthalen-1-ylphosphorylphenyl)phenyl]phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;2-[3-[4-(4-diphenylphosphorylphenyl)naphthalen-1-yl]phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 159396238
4,5,6-trimethyl-2-phenylpyrimidine
CID 21336303
4-[4-[4-(4-diphenylphosphorylphenyl)phenyl]phenyl]-2,6-diphenylpyrimidine
CID 140901998
2-[4-[4-(4-diphenylphosphorylphenyl)phenyl]phenyl]-4,6-diphenylpyrimidine
CID 140901916
1-(4-diphenylphosphorylphenyl)-4-methylbenzene
CID 11233983
2-[4-[6-(4-diphenylphosphorylphenyl)naphthalen-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 140901948
2-dibenzofuran-4-yl-4-[4-[4-(4-diphenylphosphorylphenyl)phenyl]phenyl]-6-phenyl-1,3,5-triazine
CID 140901914
2-[4-[4-(4-dinaphthalen-1-ylphosphorylphenyl)phenyl]phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 140901903
2-[10-(4-diphenylphosphorylphenyl)anthracen-9-yl]-4,6-bis(4-fluorophenyl)-1,3,5-triazine
CID 138605139

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-(4-diphenylphosphorylphenyl)phenyl]naphthalen-1-yl]phenyl]-4,5,6-trimethylpyrimidine?
The IUPAC name of 2-[4-[4-[4-(4-diphenylphosphorylphenyl)phenyl]naphthalen-1-yl]phenyl]-4,5,6-trimethylpyrimidine (CID 139516675) is 2-[4-[4-[4-(4-diphenylphosphorylphenyl)phenyl]naphthalen-1-yl]phenyl]-4,5,6-trimethylpyrimidine.
What is the SMILES notation for 2-[4-[4-[4-(4-diphenylphosphorylphenyl)phenyl]naphthalen-1-yl]phenyl]-4,5,6-trimethylpyrimidine?
The canonical SMILES for 2-[4-[4-[4-(4-diphenylphosphorylphenyl)phenyl]naphthalen-1-yl]phenyl]-4,5,6-trimethylpyrimidine is Cc1nc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(P(=O)(c6ccccc6)c6ccccc6)cc5)cc4)c4ccccc34)cc2)nc(C)c1C.
What is the InChIKey of 2-[4-[4-[4-(4-diphenylphosphorylphenyl)phenyl]naphthalen-1-yl]phenyl]-4,5,6-trimethylpyrimidine?
The InChIKey is QFEUMMCPCUNEAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H37N2OP/c1-32-33(2)48-47(49-34(32)3)39-24-22-38(23-25-39)44-31-30-43(45-16-10-11-17-46(44)45)37-20-18-35(19-21-37)36-26-28-42(29-27-36)51(50,40-12-6-4-7-13-40)41-14-8-5-9-15-41/h4-31H,1-3H3.
What are the key properties of 2-[4-[4-[4-(4-diphenylphosphorylphenyl)phenyl]naphthalen-1-yl]phenyl]-4,5,6-trimethylpyrimidine?
2-[4-[4-[4-(4-diphenylphosphorylphenyl)phenyl]naphthalen-1-yl]phenyl]-4,5,6-trimethylpyrimidine has a molecular weight of 676.80 g/mol, XLogP of 10.86, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[4-(4-diphenylphosphorylphenyl)phenyl]naphthalen-1-yl]phenyl]-4,5,6-trimethylpyrimidine is sourced from PubChem (CID 139516675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).