2-[4-[6-(1,10-phenanthrolin-5-yl)-2-pyridin-3-ylpyrimidin-4-yl]phenyl]-1,3-benzoxazole

C34H20N6O — CID 58480059

IUPAC2-[4-[6-(1,10-phenanthrolin-5-yl)-2-pyridin-3-ylpyrimidin-4-yl]phenyl]-1,3-benzoxazole
SMILESc1cncc(-c2nc(-c3ccc(-c4nc5ccccc5o4)cc3)cc(-c3cc4cccnc4c4ncccc34)n2)c1
InChIInChI=1S/C34H20N6O/c1-2-10-30-27(9-1)40-34(41-30)22-13-11-21(12-14-22)28-19-29(39-33(38-28)24-7-3-15-35-20-24)26-18-23-6-4-16-36-31(23)32-25(26)8-5-17-37-32/h1-20H
InChIKeyUBOGFTNPKJETME-UHFFFAOYSA-N
MW528.58 g/mol
LogP7.78
Rot. Bonds4

About 2-[4-[6-(1,10-phenanthrolin-5-yl)-2-pyridin-3-ylpyrimidin-4-yl]phenyl]-1,3-benzoxazole

2-[4-[6-(1,10-phenanthrolin-5-yl)-2-pyridin-3-ylpyrimidin-4-yl]phenyl]-1,3-benzoxazole (PubChem CID 58480059) has the molecular formula C34H20N6O and a molecular weight of 528.58 g/mol. Its IUPAC name is 2-[4-[6-(1,10-phenanthrolin-5-yl)-2-pyridin-3-ylpyrimidin-4-yl]phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[4-[6-(1,10-phenanthrolin-5-yl)-2-pyridin-3-ylpyrimidin-4-yl]phenyl]-1,3-benzoxazole
PubChem CID58480059
Molecular FormulaC34H20N6O
Molecular Weight528.58 g/mol
Exact Mass528.17
IUPAC Name2-[4-[6-(1,10-phenanthrolin-5-yl)-2-pyridin-3-ylpyrimidin-4-yl]phenyl]-1,3-benzoxazole
SMILESc1cncc(-c2nc(-c3ccc(-c4nc5ccccc5o4)cc3)cc(-c3cc4cccnc4c4ncccc34)n2)c1
InChIInChI=1S/C34H20N6O/c1-2-10-30-27(9-1)40-34(41-30)22-13-11-21(12-14-22)28-19-29(39-33(38-28)24-7-3-15-35-20-24)26-18-23-6-4-16-36-31(23)32-25(26)8-5-17-37-32/h1-20H
InChIKeyUBOGFTNPKJETME-UHFFFAOYSA-N
XLogP7.78
TPSA90.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.58
LogP ≤ 57.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-(1,10-phenanthrolin-5-yl)-2-pyridin-3-ylpyrimidin-4-yl]phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[4-[6-(1,10-phenanthrolin-5-yl)-2-pyridin-3-ylpyrimidin-4-yl]phenyl]-1,3-benzoxazole (CID 58480059) is 2-[4-[6-(1,10-phenanthrolin-5-yl)-2-pyridin-3-ylpyrimidin-4-yl]phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[4-[6-(1,10-phenanthrolin-5-yl)-2-pyridin-3-ylpyrimidin-4-yl]phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[4-[6-(1,10-phenanthrolin-5-yl)-2-pyridin-3-ylpyrimidin-4-yl]phenyl]-1,3-benzoxazole is c1cncc(-c2nc(-c3ccc(-c4nc5ccccc5o4)cc3)cc(-c3cc4cccnc4c4ncccc34)n2)c1.
What is the InChIKey of 2-[4-[6-(1,10-phenanthrolin-5-yl)-2-pyridin-3-ylpyrimidin-4-yl]phenyl]-1,3-benzoxazole?
The InChIKey is UBOGFTNPKJETME-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H20N6O/c1-2-10-30-27(9-1)40-34(41-30)22-13-11-21(12-14-22)28-19-29(39-33(38-28)24-7-3-15-35-20-24)26-18-23-6-4-16-36-31(23)32-25(26)8-5-17-37-32/h1-20H.
What are the key properties of 2-[4-[6-(1,10-phenanthrolin-5-yl)-2-pyridin-3-ylpyrimidin-4-yl]phenyl]-1,3-benzoxazole?
2-[4-[6-(1,10-phenanthrolin-5-yl)-2-pyridin-3-ylpyrimidin-4-yl]phenyl]-1,3-benzoxazole has a molecular weight of 528.58 g/mol, XLogP of 7.78, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-(1,10-phenanthrolin-5-yl)-2-pyridin-3-ylpyrimidin-4-yl]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 58480059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).