2-[3-(1,3-benzoxazol-2-yl)-5-(4-dibenzothiophen-1-yl-6-triphenylen-2-yl-1,3,5-triazin-2-yl)phenyl]-1,3-benzoxazole

C53H29N5O2S — CID 176740369

IUPAC2-[3-(1,3-benzoxazol-2-yl)-5-(4-dibenzothiophen-1-yl-6-triphenylen-2-yl-1,3,5-triazin-2-yl)phenyl]-1,3-benzoxazole
SMILESc1ccc2oc(-c3cc(-c4nc(-c5ccc6c7ccccc7c7ccccc7c6c5)nc(-c5cccc6sc7ccccc7c56)n4)cc(-c4nc5ccccc5o4)c3)nc2c1
InChIInChI=1S/C53H29N5O2S/c1-2-14-36-34(12-1)35-13-3-4-15-37(35)41-29-30(24-25-38(36)41)49-56-50(58-51(57-49)40-17-11-23-47-48(40)39-16-5-10-22-46(39)61-47)31-26-32(52-54-42-18-6-8-20-44(42)59-52)28-33(27-31)53-55-43-19-7-9-21-45(43)60-53/h1-29H
InChIKeyJLNUUCPHIOFRRO-UHFFFAOYSA-N
MW799.92 g/mol
LogP14.32
Rot. Bonds5

About 2-[3-(1,3-benzoxazol-2-yl)-5-(4-dibenzothiophen-1-yl-6-triphenylen-2-yl-1,3,5-triazin-2-yl)phenyl]-1,3-benzoxazole

2-[3-(1,3-benzoxazol-2-yl)-5-(4-dibenzothiophen-1-yl-6-triphenylen-2-yl-1,3,5-triazin-2-yl)phenyl]-1,3-benzoxazole (PubChem CID 176740369) has the molecular formula C53H29N5O2S and a molecular weight of 799.92 g/mol. Its IUPAC name is 2-[3-(1,3-benzoxazol-2-yl)-5-(4-dibenzothiophen-1-yl-6-triphenylen-2-yl-1,3,5-triazin-2-yl)phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[3-(1,3-benzoxazol-2-yl)-5-(4-dibenzothiophen-1-yl-6-triphenylen-2-yl-1,3,5-triazin-2-yl)phenyl]-1,3-benzoxazole
PubChem CID176740369
Molecular FormulaC53H29N5O2S
Molecular Weight799.92 g/mol
Exact Mass799.20
IUPAC Name2-[3-(1,3-benzoxazol-2-yl)-5-(4-dibenzothiophen-1-yl-6-triphenylen-2-yl-1,3,5-triazin-2-yl)phenyl]-1,3-benzoxazole
SMILESc1ccc2oc(-c3cc(-c4nc(-c5ccc6c7ccccc7c7ccccc7c6c5)nc(-c5cccc6sc7ccccc7c56)n4)cc(-c4nc5ccccc5o4)c3)nc2c1
InChIInChI=1S/C53H29N5O2S/c1-2-14-36-34(12-1)35-13-3-4-15-37(35)41-29-30(24-25-38(36)41)49-56-50(58-51(57-49)40-17-11-23-47-48(40)39-16-5-10-22-46(39)61-47)31-26-32(52-54-42-18-6-8-20-44(42)59-52)28-33(27-31)53-55-43-19-7-9-21-45(43)60-53/h1-29H
InChIKeyJLNUUCPHIOFRRO-UHFFFAOYSA-N
XLogP14.32
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.92
LogP ≤ 514.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[9-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-1,3-benzoxazole
CID 153029194
2-[3-[9-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-1,3-benzoxazole
CID 147143568
2-[4-[9-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-1,3-benzoxazole
CID 148923539
2-[9-(4-dibenzofuran-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-1,3-benzoxazole
CID 147341633
2-[9-(4-dibenzofuran-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-1,3-benzoxazole
CID 153069883
2-[9-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-1,3-benzoxazole
CID 147713539
2-[9-[4-(3-dibenzofuran-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-1,3-benzoxazole
CID 153175307
2-[9-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-1,3-benzoxazole
CID 148591128
2-dibenzothiophen-1-yl-4-phenyl-6-triphenylen-2-yl-1,3,5-triazine
CID 139305007
2-dibenzothiophen-1-yl-4-phenyl-6-[3-(8-triphenylen-2-yldibenzofuran-1-yl)phenyl]-1,3,5-triazine
CID 134198711
2-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-1-yl]-1,3-benzoxazole
CID 147569754
2-dibenzothiophen-1-yl-4-phenyl-6-(9-triphenylen-2-yldibenzofuran-3-yl)-1,3,5-triazine
CID 146407677

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzoxazol-2-yl)-5-(4-dibenzothiophen-1-yl-6-triphenylen-2-yl-1,3,5-triazin-2-yl)phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[3-(1,3-benzoxazol-2-yl)-5-(4-dibenzothiophen-1-yl-6-triphenylen-2-yl-1,3,5-triazin-2-yl)phenyl]-1,3-benzoxazole (CID 176740369) is 2-[3-(1,3-benzoxazol-2-yl)-5-(4-dibenzothiophen-1-yl-6-triphenylen-2-yl-1,3,5-triazin-2-yl)phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[3-(1,3-benzoxazol-2-yl)-5-(4-dibenzothiophen-1-yl-6-triphenylen-2-yl-1,3,5-triazin-2-yl)phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[3-(1,3-benzoxazol-2-yl)-5-(4-dibenzothiophen-1-yl-6-triphenylen-2-yl-1,3,5-triazin-2-yl)phenyl]-1,3-benzoxazole is c1ccc2oc(-c3cc(-c4nc(-c5ccc6c7ccccc7c7ccccc7c6c5)nc(-c5cccc6sc7ccccc7c56)n4)cc(-c4nc5ccccc5o4)c3)nc2c1.
What is the InChIKey of 2-[3-(1,3-benzoxazol-2-yl)-5-(4-dibenzothiophen-1-yl-6-triphenylen-2-yl-1,3,5-triazin-2-yl)phenyl]-1,3-benzoxazole?
The InChIKey is JLNUUCPHIOFRRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H29N5O2S/c1-2-14-36-34(12-1)35-13-3-4-15-37(35)41-29-30(24-25-38(36)41)49-56-50(58-51(57-49)40-17-11-23-47-48(40)39-16-5-10-22-46(39)61-47)31-26-32(52-54-42-18-6-8-20-44(42)59-52)28-33(27-31)53-55-43-19-7-9-21-45(43)60-53/h1-29H.
What are the key properties of 2-[3-(1,3-benzoxazol-2-yl)-5-(4-dibenzothiophen-1-yl-6-triphenylen-2-yl-1,3,5-triazin-2-yl)phenyl]-1,3-benzoxazole?
2-[3-(1,3-benzoxazol-2-yl)-5-(4-dibenzothiophen-1-yl-6-triphenylen-2-yl-1,3,5-triazin-2-yl)phenyl]-1,3-benzoxazole has a molecular weight of 799.92 g/mol, XLogP of 14.32, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-benzoxazol-2-yl)-5-(4-dibenzothiophen-1-yl-6-triphenylen-2-yl-1,3,5-triazin-2-yl)phenyl]-1,3-benzoxazole is sourced from PubChem (CID 176740369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).