2-[5-[6-[6-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-pyridinyl]pyren-1-yl]-2-pyridinyl]-4,4-dimethyl-5H-1,3-oxazole

C36H30N4O2 — CID 135250457

IUPAC2-[5-[6-[6-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-pyridinyl]pyren-1-yl]-2-pyridinyl]-4,4-dimethyl-5H-1,3-oxazole
SMILESCC1(C)COC(c2ccc(-c3ccc4ccc5c(-c6ccc(C7=NC(C)(C)CO7)nc6)ccc6ccc3c4c65)cn2)=N1
InChIInChI=1S/C36H30N4O2/c1-35(2)19-41-33(39-35)29-15-9-23(17-37-29)25-11-5-21-8-14-28-26(12-6-22-7-13-27(25)31(21)32(22)28)24-10-16-30(38-18-24)34-40-36(3,4)20-42-34/h5-18H,19-20H2,1-4H3
InChIKeyOXIGXLZITUWQIY-UHFFFAOYSA-N
MW550.66 g/mol
LogP7.82
Rot. Bonds4

About 2-[5-[6-[6-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-pyridinyl]pyren-1-yl]-2-pyridinyl]-4,4-dimethyl-5H-1,3-oxazole

2-[5-[6-[6-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-pyridinyl]pyren-1-yl]-2-pyridinyl]-4,4-dimethyl-5H-1,3-oxazole (PubChem CID 135250457) has the molecular formula C36H30N4O2 and a molecular weight of 550.66 g/mol. Its IUPAC name is 2-[5-[6-[6-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-pyridinyl]pyren-1-yl]-2-pyridinyl]-4,4-dimethyl-5H-1,3-oxazole.

Molecular Properties

Compound Name2-[5-[6-[6-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-pyridinyl]pyren-1-yl]-2-pyridinyl]-4,4-dimethyl-5H-1,3-oxazole
PubChem CID135250457
Molecular FormulaC36H30N4O2
Molecular Weight550.66 g/mol
Exact Mass550.24
IUPAC Name2-[5-[6-[6-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-pyridinyl]pyren-1-yl]-2-pyridinyl]-4,4-dimethyl-5H-1,3-oxazole
SMILESCC1(C)COC(c2ccc(-c3ccc4ccc5c(-c6ccc(C7=NC(C)(C)CO7)nc6)ccc6ccc3c4c65)cn2)=N1
InChIInChI=1S/C36H30N4O2/c1-35(2)19-41-33(39-35)29-15-9-23(17-37-29)25-11-5-21-8-14-28-26(12-6-22-7-13-27(25)31(21)32(22)28)24-10-16-30(38-18-24)34-40-36(3,4)20-42-34/h5-18H,19-20H2,1-4H3
InChIKeyOXIGXLZITUWQIY-UHFFFAOYSA-N
XLogP7.82
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.66
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[5-[6-[6-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-pyridinyl]pyren-1-yl]-2-pyridinyl]-4,4-dimethyl-5H-1,3-oxazole?
The IUPAC name of 2-[5-[6-[6-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-pyridinyl]pyren-1-yl]-2-pyridinyl]-4,4-dimethyl-5H-1,3-oxazole (CID 135250457) is 2-[5-[6-[6-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-pyridinyl]pyren-1-yl]-2-pyridinyl]-4,4-dimethyl-5H-1,3-oxazole.
What is the SMILES notation for 2-[5-[6-[6-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-pyridinyl]pyren-1-yl]-2-pyridinyl]-4,4-dimethyl-5H-1,3-oxazole?
The canonical SMILES for 2-[5-[6-[6-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-pyridinyl]pyren-1-yl]-2-pyridinyl]-4,4-dimethyl-5H-1,3-oxazole is CC1(C)COC(c2ccc(-c3ccc4ccc5c(-c6ccc(C7=NC(C)(C)CO7)nc6)ccc6ccc3c4c65)cn2)=N1.
What is the InChIKey of 2-[5-[6-[6-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-pyridinyl]pyren-1-yl]-2-pyridinyl]-4,4-dimethyl-5H-1,3-oxazole?
The InChIKey is OXIGXLZITUWQIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30N4O2/c1-35(2)19-41-33(39-35)29-15-9-23(17-37-29)25-11-5-21-8-14-28-26(12-6-22-7-13-27(25)31(21)32(22)28)24-10-16-30(38-18-24)34-40-36(3,4)20-42-34/h5-18H,19-20H2,1-4H3.
What are the key properties of 2-[5-[6-[6-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-pyridinyl]pyren-1-yl]-2-pyridinyl]-4,4-dimethyl-5H-1,3-oxazole?
2-[5-[6-[6-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-pyridinyl]pyren-1-yl]-2-pyridinyl]-4,4-dimethyl-5H-1,3-oxazole has a molecular weight of 550.66 g/mol, XLogP of 7.82, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[6-[6-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-pyridinyl]pyren-1-yl]-2-pyridinyl]-4,4-dimethyl-5H-1,3-oxazole is sourced from PubChem (CID 135250457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).