2-[5-(9,10-dinaphthalen-2-ylanthracen-2-yl)-3-pyridinyl]-4,4-dimethyl-5H-1,3-oxazole

C44H32N2O — CID 135249735

IUPAC2-[5-(9,10-dinaphthalen-2-ylanthracen-2-yl)-3-pyridinyl]-4,4-dimethyl-5H-1,3-oxazole
SMILESCC1(C)COC(c2cncc(-c3ccc4c(-c5ccc6ccccc6c5)c5ccccc5c(-c5ccc6ccccc6c5)c4c3)c2)=N1
InChIInChI=1S/C44H32N2O/c1-44(2)27-47-43(46-44)36-23-35(25-45-26-36)32-19-20-39-40(24-32)42(34-18-16-29-10-4-6-12-31(29)22-34)38-14-8-7-13-37(38)41(39)33-17-15-28-9-3-5-11-30(28)21-33/h3-26H,27H2,1-2H3
InChIKeyACILDYPQYBPGLA-UHFFFAOYSA-N
MW604.75 g/mol
LogP11.25
Rot. Bonds4

About 2-[5-(9,10-dinaphthalen-2-ylanthracen-2-yl)-3-pyridinyl]-4,4-dimethyl-5H-1,3-oxazole

2-[5-(9,10-dinaphthalen-2-ylanthracen-2-yl)-3-pyridinyl]-4,4-dimethyl-5H-1,3-oxazole (PubChem CID 135249735) has the molecular formula C44H32N2O and a molecular weight of 604.75 g/mol. Its IUPAC name is 2-[5-(9,10-dinaphthalen-2-ylanthracen-2-yl)-3-pyridinyl]-4,4-dimethyl-5H-1,3-oxazole.

Molecular Properties

Compound Name2-[5-(9,10-dinaphthalen-2-ylanthracen-2-yl)-3-pyridinyl]-4,4-dimethyl-5H-1,3-oxazole
PubChem CID135249735
Molecular FormulaC44H32N2O
Molecular Weight604.75 g/mol
Exact Mass604.25
IUPAC Name2-[5-(9,10-dinaphthalen-2-ylanthracen-2-yl)-3-pyridinyl]-4,4-dimethyl-5H-1,3-oxazole
SMILESCC1(C)COC(c2cncc(-c3ccc4c(-c5ccc6ccccc6c5)c5ccccc5c(-c5ccc6ccccc6c5)c4c3)c2)=N1
InChIInChI=1S/C44H32N2O/c1-44(2)27-47-43(46-44)36-23-35(25-45-26-36)32-19-20-39-40(24-32)42(34-18-16-29-10-4-6-12-31(29)22-34)38-14-8-7-13-37(38)41(39)33-17-15-28-9-3-5-11-30(28)21-33/h3-26H,27H2,1-2H3
InChIKeyACILDYPQYBPGLA-UHFFFAOYSA-N
XLogP11.25
TPSA34.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.75
LogP ≤ 511.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(9,10-dinaphthalen-2-ylanthracen-2-yl)-3-pyridinyl]-4,4-dimethyl-5H-1,3-oxazole?
The IUPAC name of 2-[5-(9,10-dinaphthalen-2-ylanthracen-2-yl)-3-pyridinyl]-4,4-dimethyl-5H-1,3-oxazole (CID 135249735) is 2-[5-(9,10-dinaphthalen-2-ylanthracen-2-yl)-3-pyridinyl]-4,4-dimethyl-5H-1,3-oxazole.
What is the SMILES notation for 2-[5-(9,10-dinaphthalen-2-ylanthracen-2-yl)-3-pyridinyl]-4,4-dimethyl-5H-1,3-oxazole?
The canonical SMILES for 2-[5-(9,10-dinaphthalen-2-ylanthracen-2-yl)-3-pyridinyl]-4,4-dimethyl-5H-1,3-oxazole is CC1(C)COC(c2cncc(-c3ccc4c(-c5ccc6ccccc6c5)c5ccccc5c(-c5ccc6ccccc6c5)c4c3)c2)=N1.
What is the InChIKey of 2-[5-(9,10-dinaphthalen-2-ylanthracen-2-yl)-3-pyridinyl]-4,4-dimethyl-5H-1,3-oxazole?
The InChIKey is ACILDYPQYBPGLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H32N2O/c1-44(2)27-47-43(46-44)36-23-35(25-45-26-36)32-19-20-39-40(24-32)42(34-18-16-29-10-4-6-12-31(29)22-34)38-14-8-7-13-37(38)41(39)33-17-15-28-9-3-5-11-30(28)21-33/h3-26H,27H2,1-2H3.
What are the key properties of 2-[5-(9,10-dinaphthalen-2-ylanthracen-2-yl)-3-pyridinyl]-4,4-dimethyl-5H-1,3-oxazole?
2-[5-(9,10-dinaphthalen-2-ylanthracen-2-yl)-3-pyridinyl]-4,4-dimethyl-5H-1,3-oxazole has a molecular weight of 604.75 g/mol, XLogP of 11.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(9,10-dinaphthalen-2-ylanthracen-2-yl)-3-pyridinyl]-4,4-dimethyl-5H-1,3-oxazole is sourced from PubChem (CID 135249735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).