2-[4-[2-[4-(4-dimethylphosphorylphenyl)phenyl]-2-adamantyl]phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine

C57H50N3OP — CID 176628297

IUPAC2-[4-[2-[4-(4-dimethylphosphorylphenyl)phenyl]-2-adamantyl]phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
SMILESCP(C)(=O)c1ccc(-c2ccc(C3(c4ccc(-c5nc(-c6ccc(-c7ccccc7)cc6)nc(-c6ccc(-c7ccccc7)cc6)n5)cc4)C4CC5CC(C4)CC3C5)cc2)cc1
InChIInChI=1S/C57H50N3OP/c1-62(2,61)53-31-25-45(26-32-53)44-21-27-49(28-22-44)57(51-34-38-33-39(36-51)37-52(57)35-38)50-29-23-48(24-30-50)56-59-54(46-17-13-42(14-18-46)40-9-5-3-6-10-40)58-55(60-56)47-19-15-43(16-20-47)41-11-7-4-8-12-41/h3-32,38-39,51-52H,33-37H2,1-2H3
InChIKeyPHBZOAWAXHTOEV-UHFFFAOYSA-N
MW824.02 g/mol
LogP13.86
Rot. Bonds9

About 2-[4-[2-[4-(4-dimethylphosphorylphenyl)phenyl]-2-adamantyl]phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine

2-[4-[2-[4-(4-dimethylphosphorylphenyl)phenyl]-2-adamantyl]phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine (PubChem CID 176628297) has the molecular formula C57H50N3OP and a molecular weight of 824.02 g/mol. Its IUPAC name is 2-[4-[2-[4-(4-dimethylphosphorylphenyl)phenyl]-2-adamantyl]phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-[4-[2-[4-(4-dimethylphosphorylphenyl)phenyl]-2-adamantyl]phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
PubChem CID176628297
Molecular FormulaC57H50N3OP
Molecular Weight824.02 g/mol
Exact Mass823.37
IUPAC Name2-[4-[2-[4-(4-dimethylphosphorylphenyl)phenyl]-2-adamantyl]phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
SMILESCP(C)(=O)c1ccc(-c2ccc(C3(c4ccc(-c5nc(-c6ccc(-c7ccccc7)cc6)nc(-c6ccc(-c7ccccc7)cc6)n5)cc4)C4CC5CC(C4)CC3C5)cc2)cc1
InChIInChI=1S/C57H50N3OP/c1-62(2,61)53-31-25-45(26-32-53)44-21-27-49(28-22-44)57(51-34-38-33-39(36-51)37-52(57)35-38)50-29-23-48(24-30-50)56-59-54(46-17-13-42(14-18-46)40-9-5-3-6-10-40)58-55(60-56)47-19-15-43(16-20-47)41-11-7-4-8-12-41/h3-32,38-39,51-52H,33-37H2,1-2H3
InChIKeyPHBZOAWAXHTOEV-UHFFFAOYSA-N
XLogP13.86
TPSA55.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500824.02
LogP ≤ 513.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[2-[4-(4-dimethylphosphorylphenyl)phenyl]-2-adamantyl]phenyl]-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 176628708
2-[4-[2-[3-(4-dimethylphosphorylphenyl)phenyl]-2-adamantyl]phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 176628347
2-[4-[2-[4-[10-(4-dimethylphosphorylphenyl)anthracen-9-yl]phenyl]-2-adamantyl]phenyl]-4-(10-phenylanthracen-9-yl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 176628388
2-[4-[2-[4-[10-(4-dimethylphosphorylphenyl)anthracen-9-yl]phenyl]-2-adamantyl]phenyl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine
CID 176628398
2-[4-[2-[4-[10-(4-dimethylphosphorylphenyl)anthracen-9-yl]phenyl]-2-adamantyl]phenyl]-4-naphthalen-1-yl-6-phenyl-1,3,5-triazine
CID 176628556
2-[4-[2-[4-(4-dimethylphosphorylnaphthalen-1-yl)phenyl]-2-adamantyl]phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 176628662
2-[4-[2-[4-(4-dimethylphosphorylphenyl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine
CID 176628723
2-phenyl-4-[4-(4-phenylphenyl)phenyl]-6-[4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-adamantyl]phenyl]-1,3,5-triazine
CID 176628553
3-[4-[2-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-2-adamantyl]phenyl]benzonitrile
CID 164818624
2-[4-[2-[3-(4-dimethylphosphorylphenyl)phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-4-(4-phenylphenyl)-6-[4-(2-phenylphenyl)phenyl]-1,3,5-triazine
CID 176628600
2-[4-[2-[4-[10-(4-dimethylphosphorylphenyl)anthracen-9-yl]phenyl]-2-bicyclo[2.2.1]heptanyl]phenyl]-4-phenyl-6-(10-phenylanthracen-9-yl)-1,3,5-triazine
CID 176628617
2-[4-[4-[4-(4-dimethylphosphorylphenyl)phenyl]naphthalen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 146505901

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-(4-dimethylphosphorylphenyl)phenyl]-2-adamantyl]phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine?
The IUPAC name of 2-[4-[2-[4-(4-dimethylphosphorylphenyl)phenyl]-2-adamantyl]phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine (CID 176628297) is 2-[4-[2-[4-(4-dimethylphosphorylphenyl)phenyl]-2-adamantyl]phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine.
What is the SMILES notation for 2-[4-[2-[4-(4-dimethylphosphorylphenyl)phenyl]-2-adamantyl]phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine?
The canonical SMILES for 2-[4-[2-[4-(4-dimethylphosphorylphenyl)phenyl]-2-adamantyl]phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine is CP(C)(=O)c1ccc(-c2ccc(C3(c4ccc(-c5nc(-c6ccc(-c7ccccc7)cc6)nc(-c6ccc(-c7ccccc7)cc6)n5)cc4)C4CC5CC(C4)CC3C5)cc2)cc1.
What is the InChIKey of 2-[4-[2-[4-(4-dimethylphosphorylphenyl)phenyl]-2-adamantyl]phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine?
The InChIKey is PHBZOAWAXHTOEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H50N3OP/c1-62(2,61)53-31-25-45(26-32-53)44-21-27-49(28-22-44)57(51-34-38-33-39(36-51)37-52(57)35-38)50-29-23-48(24-30-50)56-59-54(46-17-13-42(14-18-46)40-9-5-3-6-10-40)58-55(60-56)47-19-15-43(16-20-47)41-11-7-4-8-12-41/h3-32,38-39,51-52H,33-37H2,1-2H3.
What are the key properties of 2-[4-[2-[4-(4-dimethylphosphorylphenyl)phenyl]-2-adamantyl]phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine?
2-[4-[2-[4-(4-dimethylphosphorylphenyl)phenyl]-2-adamantyl]phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine has a molecular weight of 824.02 g/mol, XLogP of 13.86, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-(4-dimethylphosphorylphenyl)phenyl]-2-adamantyl]phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 176628297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).