9-[4-(4-dibenzothiophen-4-yl-6-naphthalen-1-yl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-2,3-dihydrophenanthro[9,10-d][1,3]oxazole

C52H32N4OS — CID 163596565

IUPAC9-[4-(4-dibenzothiophen-4-yl-6-naphthalen-1-yl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-2,3-dihydrophenanthro[9,10-d][1,3]oxazole
SMILESc1ccc(C2Nc3c(c4ccc(-c5ccc(-c6nc(-c7cccc8ccccc78)nc(-c7cccc8c7sc7ccccc78)n6)cc5)cc4c4ccccc34)O2)cc1
InChIInChI=1S/C52H32N4OS/c1-2-13-34(14-3-1)52-53-46-39-19-7-6-17-37(39)44-30-35(28-29-40(44)47(46)57-52)31-24-26-33(27-25-31)49-54-50(42-21-10-15-32-12-4-5-16-36(32)42)56-51(55-49)43-22-11-20-41-38-18-8-9-23-45(38)58-48(41)43/h1-30,52-53H
InChIKeyGTYGBRAJXNTALI-UHFFFAOYSA-N
MW760.92 g/mol
LogP13.87
Rot. Bonds5

About 9-[4-(4-dibenzothiophen-4-yl-6-naphthalen-1-yl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-2,3-dihydrophenanthro[9,10-d][1,3]oxazole

9-[4-(4-dibenzothiophen-4-yl-6-naphthalen-1-yl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-2,3-dihydrophenanthro[9,10-d][1,3]oxazole (PubChem CID 163596565) has the molecular formula C52H32N4OS and a molecular weight of 760.92 g/mol. Its IUPAC name is 9-[4-(4-dibenzothiophen-4-yl-6-naphthalen-1-yl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-2,3-dihydrophenanthro[9,10-d][1,3]oxazole.

Molecular Properties

Compound Name9-[4-(4-dibenzothiophen-4-yl-6-naphthalen-1-yl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-2,3-dihydrophenanthro[9,10-d][1,3]oxazole
PubChem CID163596565
Molecular FormulaC52H32N4OS
Molecular Weight760.92 g/mol
Exact Mass760.23
IUPAC Name9-[4-(4-dibenzothiophen-4-yl-6-naphthalen-1-yl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-2,3-dihydrophenanthro[9,10-d][1,3]oxazole
SMILESc1ccc(C2Nc3c(c4ccc(-c5ccc(-c6nc(-c7cccc8ccccc78)nc(-c7cccc8c7sc7ccccc78)n6)cc5)cc4c4ccccc34)O2)cc1
InChIInChI=1S/C52H32N4OS/c1-2-13-34(14-3-1)52-53-46-39-19-7-6-17-37(39)44-30-35(28-29-40(44)47(46)57-52)31-24-26-33(27-25-31)49-54-50(42-21-10-15-32-12-4-5-16-36(32)42)56-51(55-49)43-22-11-20-41-38-18-8-9-23-45(38)58-48(41)43/h1-30,52-53H
InChIKeyGTYGBRAJXNTALI-UHFFFAOYSA-N
XLogP13.87
TPSA59.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.92
LogP ≤ 513.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-dibenzothiophen-4-yl-4-naphthalen-1-yl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 177112658
2-dibenzothiophen-4-yl-4-(3-phenylphenyl)-6-triphenylen-2-yl-1,3,5-triazine
CID 171445753
10-[3-[4-(4-naphthalen-2-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-2-phenyl-2,3-dihydrophenanthro[9,10-d][1,3]oxazole
CID 163834073
2-phenyl-8-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2,3-dihydrophenanthro[9,10-d][1,3]oxazole
CID 163658292
2-dibenzothiophen-4-yl-4-(6-naphthalen-1-ylnaphthalen-1-yl)-6-phenyl-1,3,5-triazine
CID 176587486
2-dibenzothiophen-4-yl-4-[3-(4-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2(7),3,5,8,10,12,15,17,19,21-undecaenyl)phenyl]-6-phenyl-1,3,5-triazine
CID 137393565
2-dibenzothiophen-4-yl-4-(4-naphthalen-1-ylphenyl)-6-(3-phenylphenanthren-9-yl)-1,3,5-triazine
CID 139441649
2-dibenzothiophen-4-yl-4-(4-naphthalen-1-ylnaphthalen-1-yl)-6-[4-(7-phenylnaphthalen-2-yl)phenyl]-1,3,5-triazine
CID 139441760
2-dibenzothiophen-4-yl-4-(4-naphthalen-2-ylphenyl)-6-[7-(3-phenylphenyl)naphthalen-1-yl]-1,3,5-triazine
CID 139441952
2-dibenzothiophen-4-yl-4-naphthalen-1-yl-6-[7-(4-phenylphenyl)naphthalen-2-yl]-1,3,5-triazine
CID 139442042
2-dibenzothiophen-4-yl-4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 168831660
2-dibenzothiophen-4-yl-4-(3-naphthalen-1-ylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 139441909

Frequently Asked Questions

What is the IUPAC name of 9-[4-(4-dibenzothiophen-4-yl-6-naphthalen-1-yl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-2,3-dihydrophenanthro[9,10-d][1,3]oxazole?
The IUPAC name of 9-[4-(4-dibenzothiophen-4-yl-6-naphthalen-1-yl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-2,3-dihydrophenanthro[9,10-d][1,3]oxazole (CID 163596565) is 9-[4-(4-dibenzothiophen-4-yl-6-naphthalen-1-yl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-2,3-dihydrophenanthro[9,10-d][1,3]oxazole.
What is the SMILES notation for 9-[4-(4-dibenzothiophen-4-yl-6-naphthalen-1-yl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-2,3-dihydrophenanthro[9,10-d][1,3]oxazole?
The canonical SMILES for 9-[4-(4-dibenzothiophen-4-yl-6-naphthalen-1-yl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-2,3-dihydrophenanthro[9,10-d][1,3]oxazole is c1ccc(C2Nc3c(c4ccc(-c5ccc(-c6nc(-c7cccc8ccccc78)nc(-c7cccc8c7sc7ccccc78)n6)cc5)cc4c4ccccc34)O2)cc1.
What is the InChIKey of 9-[4-(4-dibenzothiophen-4-yl-6-naphthalen-1-yl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-2,3-dihydrophenanthro[9,10-d][1,3]oxazole?
The InChIKey is GTYGBRAJXNTALI-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H32N4OS/c1-2-13-34(14-3-1)52-53-46-39-19-7-6-17-37(39)44-30-35(28-29-40(44)47(46)57-52)31-24-26-33(27-25-31)49-54-50(42-21-10-15-32-12-4-5-16-36(32)42)56-51(55-49)43-22-11-20-41-38-18-8-9-23-45(38)58-48(41)43/h1-30,52-53H.
What are the key properties of 9-[4-(4-dibenzothiophen-4-yl-6-naphthalen-1-yl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-2,3-dihydrophenanthro[9,10-d][1,3]oxazole?
9-[4-(4-dibenzothiophen-4-yl-6-naphthalen-1-yl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-2,3-dihydrophenanthro[9,10-d][1,3]oxazole has a molecular weight of 760.92 g/mol, XLogP of 13.87, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(4-dibenzothiophen-4-yl-6-naphthalen-1-yl-1,3,5-triazin-2-yl)phenyl]-2-phenyl-2,3-dihydrophenanthro[9,10-d][1,3]oxazole is sourced from PubChem (CID 163596565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).