2-[4-[7-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]benzo[a]anthracen-12-yl]phenyl]-4,4-dimethyl-5H-1,3-oxazole

C40H34N2O2 — CID 135250470

About 2-[4-[7-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]benzo[a]anthracen-12-yl]phenyl]-4,4-dimethyl-5H-1,3-oxazole

2-[4-[7-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]benzo[a]anthracen-12-yl]phenyl]-4,4-dimethyl-5H-1,3-oxazole (PubChem CID 135250470) has the molecular formula C40H34N2O2 and a molecular weight of 574.72 g/mol. Its IUPAC name is 2-[4-[7-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]benzo[a]anthracen-12-yl]phenyl]-4,4-dimethyl-5H-1,3-oxazole.

Molecular Properties

• Compound Name: 2-[4-[7-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]benzo[a]anthracen-12-yl]phenyl]-4,4-dimethyl-5H-1,3-oxazole
• PubChem CID: 135250470
• Molecular Formula: C40H34N2O2
• Molecular Weight: 574.72 g/mol
• Exact Mass: 574.26
• IUPAC Name: 2-[4-[7-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]benzo[a]anthracen-12-yl]phenyl]-4,4-dimethyl-5H-1,3-oxazole
• SMILES: CC1(C)COC(c2ccc(-c3c4ccccc4c(-c4ccc(C5=NC(C)(C)CO5)cc4)c4c3ccc3ccccc34)cc2)=N1
• InChI: InChI=1S/C40H34N2O2/c1-39(2)23-43-37(41-39)28-17-13-26(14-18-28)34-31-11-7-8-12-32(31)35(36-30-10-6-5-9-25(30)21-22-33(34)36)27-15-19-29(20-16-27)38-42-40(3,4)24-44-38/h5-22H,23-24H2,1-4H3
• InChIKey: GOJYSEDUZOFGNY-UHFFFAOYSA-N
• XLogP: 9.59
• TPSA: 43.18 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.72
LogP ≤ 5	9.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[7-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]benzo[a]anthracen-12-yl]phenyl]-4,4-dimethyl-5H-1,3-oxazole?

The IUPAC name of 2-[4-[7-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]benzo[a]anthracen-12-yl]phenyl]-4,4-dimethyl-5H-1,3-oxazole (CID 135250470) is 2-[4-[7-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]benzo[a]anthracen-12-yl]phenyl]-4,4-dimethyl-5H-1,3-oxazole.

What is the SMILES notation for 2-[4-[7-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]benzo[a]anthracen-12-yl]phenyl]-4,4-dimethyl-5H-1,3-oxazole?

The canonical SMILES for 2-[4-[7-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]benzo[a]anthracen-12-yl]phenyl]-4,4-dimethyl-5H-1,3-oxazole is CC1(C)COC(c2ccc(-c3c4ccccc4c(-c4ccc(C5=NC(C)(C)CO5)cc4)c4c3ccc3ccccc34)cc2)=N1.

What is the InChIKey of 2-[4-[7-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]benzo[a]anthracen-12-yl]phenyl]-4,4-dimethyl-5H-1,3-oxazole?

The InChIKey is GOJYSEDUZOFGNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H34N2O2/c1-39(2)23-43-37(41-39)28-17-13-26(14-18-28)34-31-11-7-8-12-32(31)35(36-30-10-6-5-9-25(30)21-22-33(34)36)27-15-19-29(20-16-27)38-42-40(3,4)24-44-38/h5-22H,23-24H2,1-4H3.

What are the key properties of 2-[4-[7-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]benzo[a]anthracen-12-yl]phenyl]-4,4-dimethyl-5H-1,3-oxazole?

2-[4-[7-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]benzo[a]anthracen-12-yl]phenyl]-4,4-dimethyl-5H-1,3-oxazole has a molecular weight of 574.72 g/mol, XLogP of 9.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[7-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]benzo[a]anthracen-12-yl]phenyl]-4,4-dimethyl-5H-1,3-oxazole is sourced from PubChem (CID 135250470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).