2-[5-[7-[5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-pyridinyl]triphenylen-2-yl]-3-pyridinyl]-4,4-dimethyl-5H-1,3-oxazole

C38H32N4O2 — CID 135250253

IUPAC2-[5-[7-[5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-pyridinyl]triphenylen-2-yl]-3-pyridinyl]-4,4-dimethyl-5H-1,3-oxazole
SMILESCC1(C)COC(c2cncc(-c3ccc4c5ccc(-c6cncc(C7=NC(C)(C)CO7)c6)cc5c5ccccc5c4c3)c2)=N1
InChIInChI=1S/C38H32N4O2/c1-37(2)21-43-35(41-37)27-13-25(17-39-19-27)23-9-11-31-32-12-10-24(16-34(32)30-8-6-5-7-29(30)33(31)15-23)26-14-28(20-40-18-26)36-42-38(3,4)22-44-36/h5-20H,21-22H2,1-4H3
InChIKeyALVIPKSNAFYJMF-UHFFFAOYSA-N
MW576.70 g/mol
LogP8.38
Rot. Bonds4

About 2-[5-[7-[5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-pyridinyl]triphenylen-2-yl]-3-pyridinyl]-4,4-dimethyl-5H-1,3-oxazole

2-[5-[7-[5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-pyridinyl]triphenylen-2-yl]-3-pyridinyl]-4,4-dimethyl-5H-1,3-oxazole (PubChem CID 135250253) has the molecular formula C38H32N4O2 and a molecular weight of 576.70 g/mol. Its IUPAC name is 2-[5-[7-[5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-pyridinyl]triphenylen-2-yl]-3-pyridinyl]-4,4-dimethyl-5H-1,3-oxazole.

Molecular Properties

Compound Name2-[5-[7-[5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-pyridinyl]triphenylen-2-yl]-3-pyridinyl]-4,4-dimethyl-5H-1,3-oxazole
PubChem CID135250253
Molecular FormulaC38H32N4O2
Molecular Weight576.70 g/mol
Exact Mass576.25
IUPAC Name2-[5-[7-[5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-pyridinyl]triphenylen-2-yl]-3-pyridinyl]-4,4-dimethyl-5H-1,3-oxazole
SMILESCC1(C)COC(c2cncc(-c3ccc4c5ccc(-c6cncc(C7=NC(C)(C)CO7)c6)cc5c5ccccc5c4c3)c2)=N1
InChIInChI=1S/C38H32N4O2/c1-37(2)21-43-35(41-37)27-13-25(17-39-19-27)23-9-11-31-32-12-10-24(16-34(32)30-8-6-5-7-29(30)33(31)15-23)26-14-28(20-40-18-26)36-42-38(3,4)22-44-36/h5-20H,21-22H2,1-4H3
InChIKeyALVIPKSNAFYJMF-UHFFFAOYSA-N
XLogP8.38
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.70
LogP ≤ 58.38
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-[7-[5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-pyridinyl]triphenylen-2-yl]-3-pyridinyl]-4,4-dimethyl-5H-1,3-oxazole?
The IUPAC name of 2-[5-[7-[5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-pyridinyl]triphenylen-2-yl]-3-pyridinyl]-4,4-dimethyl-5H-1,3-oxazole (CID 135250253) is 2-[5-[7-[5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-pyridinyl]triphenylen-2-yl]-3-pyridinyl]-4,4-dimethyl-5H-1,3-oxazole.
What is the SMILES notation for 2-[5-[7-[5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-pyridinyl]triphenylen-2-yl]-3-pyridinyl]-4,4-dimethyl-5H-1,3-oxazole?
The canonical SMILES for 2-[5-[7-[5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-pyridinyl]triphenylen-2-yl]-3-pyridinyl]-4,4-dimethyl-5H-1,3-oxazole is CC1(C)COC(c2cncc(-c3ccc4c5ccc(-c6cncc(C7=NC(C)(C)CO7)c6)cc5c5ccccc5c4c3)c2)=N1.
What is the InChIKey of 2-[5-[7-[5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-pyridinyl]triphenylen-2-yl]-3-pyridinyl]-4,4-dimethyl-5H-1,3-oxazole?
The InChIKey is ALVIPKSNAFYJMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32N4O2/c1-37(2)21-43-35(41-37)27-13-25(17-39-19-27)23-9-11-31-32-12-10-24(16-34(32)30-8-6-5-7-29(30)33(31)15-23)26-14-28(20-40-18-26)36-42-38(3,4)22-44-36/h5-20H,21-22H2,1-4H3.
What are the key properties of 2-[5-[7-[5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-pyridinyl]triphenylen-2-yl]-3-pyridinyl]-4,4-dimethyl-5H-1,3-oxazole?
2-[5-[7-[5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-pyridinyl]triphenylen-2-yl]-3-pyridinyl]-4,4-dimethyl-5H-1,3-oxazole has a molecular weight of 576.70 g/mol, XLogP of 8.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[7-[5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-pyridinyl]triphenylen-2-yl]-3-pyridinyl]-4,4-dimethyl-5H-1,3-oxazole is sourced from PubChem (CID 135250253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).