2-[3-(3-diethylphosphorylphenyl)-5-phenanthren-9-ylphenyl]-4,6-diphenyl-1,3,5-triazine

C45H36N3OP — CID 174221177

IUPAC2-[3-(3-diethylphosphorylphenyl)-5-phenanthren-9-ylphenyl]-4,6-diphenyl-1,3,5-triazine
SMILESCCP(=O)(CC)c1cccc(-c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc(-c3cc4ccccc4c4ccccc34)c2)c1
InChIInChI=1S/C45H36N3OP/c1-3-50(49,4-2)38-22-15-21-33(29-38)35-26-36(42-30-34-20-11-12-23-39(34)40-24-13-14-25-41(40)42)28-37(27-35)45-47-43(31-16-7-5-8-17-31)46-44(48-45)32-18-9-6-10-19-32/h5-30H,3-4H2,1-2H3
InChIKeyILTKHPGKFPVHML-UHFFFAOYSA-N
MW665.78 g/mol
LogP11.54
Rot. Bonds8

About 2-[3-(3-diethylphosphorylphenyl)-5-phenanthren-9-ylphenyl]-4,6-diphenyl-1,3,5-triazine

2-[3-(3-diethylphosphorylphenyl)-5-phenanthren-9-ylphenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 174221177) has the molecular formula C45H36N3OP and a molecular weight of 665.78 g/mol. Its IUPAC name is 2-[3-(3-diethylphosphorylphenyl)-5-phenanthren-9-ylphenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-[3-(3-diethylphosphorylphenyl)-5-phenanthren-9-ylphenyl]-4,6-diphenyl-1,3,5-triazine
PubChem CID174221177
Molecular FormulaC45H36N3OP
Molecular Weight665.78 g/mol
Exact Mass665.26
IUPAC Name2-[3-(3-diethylphosphorylphenyl)-5-phenanthren-9-ylphenyl]-4,6-diphenyl-1,3,5-triazine
SMILESCCP(=O)(CC)c1cccc(-c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc(-c3cc4ccccc4c4ccccc34)c2)c1
InChIInChI=1S/C45H36N3OP/c1-3-50(49,4-2)38-22-15-21-33(29-38)35-26-36(42-30-34-20-11-12-23-39(34)40-24-13-14-25-41(40)42)28-37(27-35)45-47-43(31-16-7-5-8-17-31)46-44(48-45)32-18-9-6-10-19-32/h5-30H,3-4H2,1-2H3
InChIKeyILTKHPGKFPVHML-UHFFFAOYSA-N
XLogP11.54
TPSA55.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.78
LogP ≤ 511.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenanthren-9-ylphenyl]phenyl]methanamine
CID 142555574
2-(3-chrysen-6-yl-5-phenylphenyl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 130355580
2-(4-phenanthren-9-ylphenyl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 129150845
4,6-bis(3-phenanthren-9-ylphenyl)-2-phenylpyrimidine
CID 89416701
4-[3,5-di(phenanthren-9-yl)phenyl]-2,6-diphenylpyrimidine
CID 89416703
2-naphthalen-2-yl-4-(3-phenanthren-9-ylphenyl)-6-phenyl-1,3,5-triazine
CID 165044168
9-[3-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-5-phenanthren-9-ylphenyl]carbazole
CID 139500830
2-[3-(3-methyl-2-pyridinyl)-5-phenanthren-9-ylphenyl]-4,6-diphenyl-1,3,5-triazine
CID 140703499
9-[4-(3-dimethylphosphorylphenyl)naphthalen-1-yl]phenanthrene
CID 140947012
2-[3-(2,4-dimethyl-3-pyridinyl)-5-phenanthren-9-ylphenyl]-4,6-diphenyl-1,3,5-triazine
CID 155658951
methane;2-[3-[4-(2-methyl-3-pyridinyl)phenyl]-5-phenanthren-9-ylphenyl]-4,6-diphenyl-1,3,5-triazine
CID 158307635
2-(4-dibenzothiophen-1-ylphenyl)-4-(3-phenanthren-9-yl-5-phenylphenyl)-6-phenyl-1,3,5-triazine
CID 169278827

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-diethylphosphorylphenyl)-5-phenanthren-9-ylphenyl]-4,6-diphenyl-1,3,5-triazine?
The IUPAC name of 2-[3-(3-diethylphosphorylphenyl)-5-phenanthren-9-ylphenyl]-4,6-diphenyl-1,3,5-triazine (CID 174221177) is 2-[3-(3-diethylphosphorylphenyl)-5-phenanthren-9-ylphenyl]-4,6-diphenyl-1,3,5-triazine.
What is the SMILES notation for 2-[3-(3-diethylphosphorylphenyl)-5-phenanthren-9-ylphenyl]-4,6-diphenyl-1,3,5-triazine?
The canonical SMILES for 2-[3-(3-diethylphosphorylphenyl)-5-phenanthren-9-ylphenyl]-4,6-diphenyl-1,3,5-triazine is CCP(=O)(CC)c1cccc(-c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc(-c3cc4ccccc4c4ccccc34)c2)c1.
What is the InChIKey of 2-[3-(3-diethylphosphorylphenyl)-5-phenanthren-9-ylphenyl]-4,6-diphenyl-1,3,5-triazine?
The InChIKey is ILTKHPGKFPVHML-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H36N3OP/c1-3-50(49,4-2)38-22-15-21-33(29-38)35-26-36(42-30-34-20-11-12-23-39(34)40-24-13-14-25-41(40)42)28-37(27-35)45-47-43(31-16-7-5-8-17-31)46-44(48-45)32-18-9-6-10-19-32/h5-30H,3-4H2,1-2H3.
What are the key properties of 2-[3-(3-diethylphosphorylphenyl)-5-phenanthren-9-ylphenyl]-4,6-diphenyl-1,3,5-triazine?
2-[3-(3-diethylphosphorylphenyl)-5-phenanthren-9-ylphenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 665.78 g/mol, XLogP of 11.54, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-diethylphosphorylphenyl)-5-phenanthren-9-ylphenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 174221177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).