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

C38H32N4O2 — CID 135250453

IUPAC2-[5-[4-[6-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-pyridinyl]triphenylen-1-yl]-2-pyridinyl]-4,4-dimethyl-5H-1,3-oxazole
SMILESCC1(C)COC(c2ccc(-c3ccc(-c4ccc(C5=NC(C)(C)CO5)nc4)c4c5ccccc5c5ccccc5c34)cn2)=N1
InChIInChI=1S/C38H32N4O2/c1-37(2)21-43-35(41-37)31-17-13-23(19-39-31)25-15-16-26(24-14-18-32(40-20-24)36-42-38(3,4)22-44-36)34-30-12-8-6-10-28(30)27-9-5-7-11-29(27)33(25)34/h5-20H,21-22H2,1-4H3
InChIKeyKEIAOJLONFJXBQ-UHFFFAOYSA-N
MW576.70 g/mol
LogP8.38
Rot. Bonds4

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

2-[5-[4-[6-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-pyridinyl]triphenylen-1-yl]-2-pyridinyl]-4,4-dimethyl-5H-1,3-oxazole (PubChem CID 135250453) has the molecular formula C38H32N4O2 and a molecular weight of 576.70 g/mol. Its IUPAC name is 2-[5-[4-[6-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-pyridinyl]triphenylen-1-yl]-2-pyridinyl]-4,4-dimethyl-5H-1,3-oxazole.

Molecular Properties

Compound Name2-[5-[4-[6-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-pyridinyl]triphenylen-1-yl]-2-pyridinyl]-4,4-dimethyl-5H-1,3-oxazole
PubChem CID135250453
Molecular FormulaC38H32N4O2
Molecular Weight576.70 g/mol
Exact Mass576.25
IUPAC Name2-[5-[4-[6-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-pyridinyl]triphenylen-1-yl]-2-pyridinyl]-4,4-dimethyl-5H-1,3-oxazole
SMILESCC1(C)COC(c2ccc(-c3ccc(-c4ccc(C5=NC(C)(C)CO5)nc4)c4c5ccccc5c5ccccc5c34)cn2)=N1
InChIInChI=1S/C38H32N4O2/c1-37(2)21-43-35(41-37)31-17-13-23(19-39-31)25-15-16-26(24-14-18-32(40-20-24)36-42-38(3,4)22-44-36)34-30-12-8-6-10-28(30)27-9-5-7-11-29(27)33(25)34/h5-20H,21-22H2,1-4H3
InChIKeyKEIAOJLONFJXBQ-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-[4-[6-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-pyridinyl]triphenylen-1-yl]-2-pyridinyl]-4,4-dimethyl-5H-1,3-oxazole?
The IUPAC name of 2-[5-[4-[6-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-pyridinyl]triphenylen-1-yl]-2-pyridinyl]-4,4-dimethyl-5H-1,3-oxazole (CID 135250453) is 2-[5-[4-[6-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-pyridinyl]triphenylen-1-yl]-2-pyridinyl]-4,4-dimethyl-5H-1,3-oxazole.
What is the SMILES notation for 2-[5-[4-[6-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-pyridinyl]triphenylen-1-yl]-2-pyridinyl]-4,4-dimethyl-5H-1,3-oxazole?
The canonical SMILES for 2-[5-[4-[6-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-pyridinyl]triphenylen-1-yl]-2-pyridinyl]-4,4-dimethyl-5H-1,3-oxazole is CC1(C)COC(c2ccc(-c3ccc(-c4ccc(C5=NC(C)(C)CO5)nc4)c4c5ccccc5c5ccccc5c34)cn2)=N1.
What is the InChIKey of 2-[5-[4-[6-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-pyridinyl]triphenylen-1-yl]-2-pyridinyl]-4,4-dimethyl-5H-1,3-oxazole?
The InChIKey is KEIAOJLONFJXBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32N4O2/c1-37(2)21-43-35(41-37)31-17-13-23(19-39-31)25-15-16-26(24-14-18-32(40-20-24)36-42-38(3,4)22-44-36)34-30-12-8-6-10-28(30)27-9-5-7-11-29(27)33(25)34/h5-20H,21-22H2,1-4H3.
What are the key properties of 2-[5-[4-[6-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-pyridinyl]triphenylen-1-yl]-2-pyridinyl]-4,4-dimethyl-5H-1,3-oxazole?
2-[5-[4-[6-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-pyridinyl]triphenylen-1-yl]-2-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-[4-[6-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-3-pyridinyl]triphenylen-1-yl]-2-pyridinyl]-4,4-dimethyl-5H-1,3-oxazole is sourced from PubChem (CID 135250453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).