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

C51H46N3OP — CID 176628347

IUPAC2-[4-[2-[3-(4-dimethylphosphorylphenyl)phenyl]-2-adamantyl]phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
SMILESCP(C)(=O)c1ccc(-c2cccc(C3(c4ccc(-c5nc(-c6ccccc6)nc(-c6ccc(-c7ccccc7)cc6)n5)cc4)C4CC5CC(C4)CC3C5)c2)cc1
InChIInChI=1S/C51H46N3OP/c1-56(2,55)47-26-22-38(23-27-47)42-14-9-15-44(33-42)51(45-29-34-28-35(31-45)32-46(51)30-34)43-24-20-41(21-25-43)50-53-48(39-12-7-4-8-13-39)52-49(54-50)40-18-16-37(17-19-40)36-10-5-3-6-11-36/h3-27,33-35,45-46H,28-32H2,1-2H3
InChIKeyKLPVFKXMTXSCFB-UHFFFAOYSA-N
MW747.92 g/mol
LogP12.20
Rot. Bonds8

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

2-[4-[2-[3-(4-dimethylphosphorylphenyl)phenyl]-2-adamantyl]phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine (PubChem CID 176628347) has the molecular formula C51H46N3OP and a molecular weight of 747.92 g/mol. Its IUPAC name is 2-[4-[2-[3-(4-dimethylphosphorylphenyl)phenyl]-2-adamantyl]phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-[4-[2-[3-(4-dimethylphosphorylphenyl)phenyl]-2-adamantyl]phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
PubChem CID176628347
Molecular FormulaC51H46N3OP
Molecular Weight747.92 g/mol
Exact Mass747.34
IUPAC Name2-[4-[2-[3-(4-dimethylphosphorylphenyl)phenyl]-2-adamantyl]phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
SMILESCP(C)(=O)c1ccc(-c2cccc(C3(c4ccc(-c5nc(-c6ccccc6)nc(-c6ccc(-c7ccccc7)cc6)n5)cc4)C4CC5CC(C4)CC3C5)c2)cc1
InChIInChI=1S/C51H46N3OP/c1-56(2,55)47-26-22-38(23-27-47)42-14-9-15-44(33-42)51(45-29-34-28-35(31-45)32-46(51)30-34)43-24-20-41(21-25-43)50-53-48(39-12-7-4-8-13-39)52-49(54-50)40-18-16-37(17-19-40)36-10-5-3-6-11-36/h3-27,33-35,45-46H,28-32H2,1-2H3
InChIKeyKLPVFKXMTXSCFB-UHFFFAOYSA-N
XLogP12.20
TPSA55.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.92
LogP ≤ 512.20
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-[4-(4-dimethylphosphorylphenyl)phenyl]-2-adamantyl]phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 176628297
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-naphthalen-1-yl-6-phenyl-1,3,5-triazine
CID 176628556
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-(4-dimethylphosphorylnaphthalen-1-yl)phenyl]-2-adamantyl]phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 176628662
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
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-[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
2-(10',10'-diphenylspiro[adamantane-2,9'-anthracene]-2'-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 166017953
2-[4-[1-[4-(4-dimethylphosphorylphenyl)phenyl]cyclohexyl]phenyl]-4-(3-phenylphenyl)-6-[4-(2-phenylphenyl)phenyl]-1,3,5-triazine
CID 176628622

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[3-(4-dimethylphosphorylphenyl)phenyl]-2-adamantyl]phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine?
The IUPAC name of 2-[4-[2-[3-(4-dimethylphosphorylphenyl)phenyl]-2-adamantyl]phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine (CID 176628347) is 2-[4-[2-[3-(4-dimethylphosphorylphenyl)phenyl]-2-adamantyl]phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine.
What is the SMILES notation for 2-[4-[2-[3-(4-dimethylphosphorylphenyl)phenyl]-2-adamantyl]phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine?
The canonical SMILES for 2-[4-[2-[3-(4-dimethylphosphorylphenyl)phenyl]-2-adamantyl]phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine is CP(C)(=O)c1ccc(-c2cccc(C3(c4ccc(-c5nc(-c6ccccc6)nc(-c6ccc(-c7ccccc7)cc6)n5)cc4)C4CC5CC(C4)CC3C5)c2)cc1.
What is the InChIKey of 2-[4-[2-[3-(4-dimethylphosphorylphenyl)phenyl]-2-adamantyl]phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine?
The InChIKey is KLPVFKXMTXSCFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H46N3OP/c1-56(2,55)47-26-22-38(23-27-47)42-14-9-15-44(33-42)51(45-29-34-28-35(31-45)32-46(51)30-34)43-24-20-41(21-25-43)50-53-48(39-12-7-4-8-13-39)52-49(54-50)40-18-16-37(17-19-40)36-10-5-3-6-11-36/h3-27,33-35,45-46H,28-32H2,1-2H3.
What are the key properties of 2-[4-[2-[3-(4-dimethylphosphorylphenyl)phenyl]-2-adamantyl]phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine?
2-[4-[2-[3-(4-dimethylphosphorylphenyl)phenyl]-2-adamantyl]phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine has a molecular weight of 747.92 g/mol, XLogP of 12.20, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[3-(4-dimethylphosphorylphenyl)phenyl]-2-adamantyl]phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 176628347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).