1,3-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(4-phenylphenyl)-1,3,2λ5-benzodiazaphosphole 2-oxide

C48H33N8OP — CID 58400018

IUPAC1,3-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(4-phenylphenyl)-1,3,2λ5-benzodiazaphosphole 2-oxide
SMILESO=P1(c2ccc(-c3ccccc3)cc2)N(c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c2ccccc2N1c1nc(-c2ccccc2)nc(-c2ccccc2)n1
InChIInChI=1S/C48H33N8OP/c57-58(40-32-30-35(31-33-40)34-18-6-1-7-19-34)55(47-51-43(36-20-8-2-9-21-36)49-44(52-47)37-22-10-3-11-23-37)41-28-16-17-29-42(41)56(58)48-53-45(38-24-12-4-13-25-38)50-46(54-48)39-26-14-5-15-27-39/h1-33H
InChIKeyGUTGZPHCDHNVAH-UHFFFAOYSA-N
MW768.82 g/mol
LogP11.20
Rot. Bonds8

About 1,3-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(4-phenylphenyl)-1,3,2λ5-benzodiazaphosphole 2-oxide

1,3-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(4-phenylphenyl)-1,3,2λ5-benzodiazaphosphole 2-oxide (PubChem CID 58400018) has the molecular formula C48H33N8OP and a molecular weight of 768.82 g/mol. Its IUPAC name is 1,3-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(4-phenylphenyl)-1,3,2λ5-benzodiazaphosphole 2-oxide.

Molecular Properties

Compound Name1,3-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(4-phenylphenyl)-1,3,2λ5-benzodiazaphosphole 2-oxide
PubChem CID58400018
Molecular FormulaC48H33N8OP
Molecular Weight768.82 g/mol
Exact Mass768.25
IUPAC Name1,3-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(4-phenylphenyl)-1,3,2λ5-benzodiazaphosphole 2-oxide
SMILESO=P1(c2ccc(-c3ccccc3)cc2)N(c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c2ccccc2N1c1nc(-c2ccccc2)nc(-c2ccccc2)n1
InChIInChI=1S/C48H33N8OP/c57-58(40-32-30-35(31-33-40)34-18-6-1-7-19-34)55(47-51-43(36-20-8-2-9-21-36)49-44(52-47)37-22-10-3-11-23-37)41-28-16-17-29-42(41)56(58)48-53-45(38-24-12-4-13-25-38)50-46(54-48)39-26-14-5-15-27-39/h1-33H
InChIKeyGUTGZPHCDHNVAH-UHFFFAOYSA-N
XLogP11.20
TPSA100.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.82
LogP ≤ 511.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[3,5-bis[4-[2-oxo-1,3-bis(3-phenylphenyl)-1,3,2λ5-benzodiazaphosphol-2-yl]phenyl]phenyl]phenyl]-1,3-bis(3-phenylphenyl)-1,3,2λ5-benzodiazaphosphole 2-oxide;2-[4-[4,6-bis[4-(2-oxo-1,3-diphenyl-1,3,2λ5-benzodiazaphosphol-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,3-diphenyl-1,3,2λ5-benzodiazaphosphole 2-oxide
CID 161385436
2-[4-[1,3-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-2-hydroxy-1,3,2-benzodiazaphosphol-2-ium-2-yl]phenyl]-1-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-1,3,2λ5-benzodiazaphosphole 2-oxide
CID 89066399
6-(4-phenylphenyl)-5,7-dipyridin-4-ylbenzo[d][1,3,2]benzodiazaphosphepine 6-oxide
CID 58399902
1,3,4,5-tetraphenyl-2-(4-phenylphenyl)-1,3,2λ5-diazaphosphole 2-oxide
CID 58400030
1,3-bis(3,5-diphenylphenyl)-2-(2-phenylpyrimidin-5-yl)-1,3,2λ5-benzodiazaphosphole 2-oxide
CID 58399820
1,3-bis(3,4-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-1,3,2λ5-benzodiazaphosphole 2-oxide
CID 58399883
5-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)benzo[c]carbazol-10-yl]-1,2,3-triphenyl-1,3,2λ5-benzodiazaphosphole 2-oxide
CID 134535931
2-[4-[3-(3,5-diphenylphenyl)-5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 58943623
2-[4-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-phenylphenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 58943296
2,4-diphenyl-6-[4-[4-[4-(1,2,2-triphenylethenyl)phenyl]phenyl]phenyl]-1,3,5-triazine
CID 138548269
2,4-bis[4-(3-phenylphenyl)phenyl]-6-[4-[3-(3-phenylphenyl)phenyl]phenyl]-1,3,5-triazine
CID 166571194
5-(4,6-diphenyl-1,3,5-triazin-2-yl)-10-phenylphenazine
CID 59194569

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(4-phenylphenyl)-1,3,2λ5-benzodiazaphosphole 2-oxide?
The IUPAC name of 1,3-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(4-phenylphenyl)-1,3,2λ5-benzodiazaphosphole 2-oxide (CID 58400018) is 1,3-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(4-phenylphenyl)-1,3,2λ5-benzodiazaphosphole 2-oxide.
What is the SMILES notation for 1,3-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(4-phenylphenyl)-1,3,2λ5-benzodiazaphosphole 2-oxide?
The canonical SMILES for 1,3-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(4-phenylphenyl)-1,3,2λ5-benzodiazaphosphole 2-oxide is O=P1(c2ccc(-c3ccccc3)cc2)N(c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c2ccccc2N1c1nc(-c2ccccc2)nc(-c2ccccc2)n1.
What is the InChIKey of 1,3-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(4-phenylphenyl)-1,3,2λ5-benzodiazaphosphole 2-oxide?
The InChIKey is GUTGZPHCDHNVAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H33N8OP/c57-58(40-32-30-35(31-33-40)34-18-6-1-7-19-34)55(47-51-43(36-20-8-2-9-21-36)49-44(52-47)37-22-10-3-11-23-37)41-28-16-17-29-42(41)56(58)48-53-45(38-24-12-4-13-25-38)50-46(54-48)39-26-14-5-15-27-39/h1-33H.
What are the key properties of 1,3-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(4-phenylphenyl)-1,3,2λ5-benzodiazaphosphole 2-oxide?
1,3-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(4-phenylphenyl)-1,3,2λ5-benzodiazaphosphole 2-oxide has a molecular weight of 768.82 g/mol, XLogP of 11.20, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(4-phenylphenyl)-1,3,2λ5-benzodiazaphosphole 2-oxide is sourced from PubChem (CID 58400018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).