2-[4-anthracen-9-yl-6-(1-phenyl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzoxazole

C34H21N5O — CID 58479970

IUPAC2-[4-anthracen-9-yl-6-(1-phenyl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzoxazole
SMILESc1ccc(-n2cnc(-c3cc(-c4c5ccccc5cc5ccccc45)cc(-c4nc5ccccc5o4)n3)n2)cc1
InChIInChI=1S/C34H21N5O/c1-2-12-25(13-3-1)39-21-35-33(38-39)29-19-24(20-30(36-29)34-37-28-16-8-9-17-31(28)40-34)32-26-14-6-4-10-22(26)18-23-11-5-7-15-27(23)32/h1-21H
InChIKeyXBPDVVZCFWTHJK-UHFFFAOYSA-N
MW515.58 g/mol
LogP8.11
Rot. Bonds4

About 2-[4-anthracen-9-yl-6-(1-phenyl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzoxazole

2-[4-anthracen-9-yl-6-(1-phenyl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzoxazole (PubChem CID 58479970) has the molecular formula C34H21N5O and a molecular weight of 515.58 g/mol. Its IUPAC name is 2-[4-anthracen-9-yl-6-(1-phenyl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-anthracen-9-yl-6-(1-phenyl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzoxazole
PubChem CID58479970
Molecular FormulaC34H21N5O
Molecular Weight515.58 g/mol
Exact Mass515.17
IUPAC Name2-[4-anthracen-9-yl-6-(1-phenyl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzoxazole
SMILESc1ccc(-n2cnc(-c3cc(-c4c5ccccc5cc5ccccc45)cc(-c4nc5ccccc5o4)n3)n2)cc1
InChIInChI=1S/C34H21N5O/c1-2-12-25(13-3-1)39-21-35-33(38-39)29-19-24(20-30(36-29)34-37-28-16-8-9-17-31(28)40-34)32-26-14-6-4-10-22(26)18-23-11-5-7-15-27(23)32/h1-21H
InChIKeyXBPDVVZCFWTHJK-UHFFFAOYSA-N
XLogP8.11
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.58
LogP ≤ 58.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-anthracen-9-yl-6-(1-phenyl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzoxazole?
The IUPAC name of 2-[4-anthracen-9-yl-6-(1-phenyl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzoxazole (CID 58479970) is 2-[4-anthracen-9-yl-6-(1-phenyl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[4-anthracen-9-yl-6-(1-phenyl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzoxazole?
The canonical SMILES for 2-[4-anthracen-9-yl-6-(1-phenyl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzoxazole is c1ccc(-n2cnc(-c3cc(-c4c5ccccc5cc5ccccc45)cc(-c4nc5ccccc5o4)n3)n2)cc1.
What is the InChIKey of 2-[4-anthracen-9-yl-6-(1-phenyl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzoxazole?
The InChIKey is XBPDVVZCFWTHJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H21N5O/c1-2-12-25(13-3-1)39-21-35-33(38-39)29-19-24(20-30(36-29)34-37-28-16-8-9-17-31(28)40-34)32-26-14-6-4-10-22(26)18-23-11-5-7-15-27(23)32/h1-21H.
What are the key properties of 2-[4-anthracen-9-yl-6-(1-phenyl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzoxazole?
2-[4-anthracen-9-yl-6-(1-phenyl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzoxazole has a molecular weight of 515.58 g/mol, XLogP of 8.11, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-anthracen-9-yl-6-(1-phenyl-1,2,4-triazol-3-yl)-2-pyridinyl]-1,3-benzoxazole is sourced from PubChem (CID 58479970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).