2-cyclohexa-2,4-dien-1-yl-10-(4,6-diphenylpyrimidin-2-yl)-1,2-dihydronaphtho[1,2-e][1,3]benzoxazole

C37H27N3O — CID 167045940

IUPAC2-cyclohexa-2,4-dien-1-yl-10-(4,6-diphenylpyrimidin-2-yl)-1,2-dihydronaphtho[1,2-e][1,3]benzoxazole
SMILESC1=CCC(C2Nc3c(ccc4ccc5ccc(-c6nc(-c7ccccc7)cc(-c7ccccc7)n6)cc5c34)O2)C=C1
InChIInChI=1S/C37H27N3O/c1-4-10-25(11-5-1)31-23-32(26-12-6-2-7-13-26)39-36(38-31)29-19-17-24-16-18-27-20-21-33-35(34(27)30(24)22-29)40-37(41-33)28-14-8-3-9-15-28/h1-14,16-23,28,37,40H,15H2
InChIKeyLZVCRKPFHAAOQF-UHFFFAOYSA-N
MW529.64 g/mol
LogP9.05
Rot. Bonds4

About 2-cyclohexa-2,4-dien-1-yl-10-(4,6-diphenylpyrimidin-2-yl)-1,2-dihydronaphtho[1,2-e][1,3]benzoxazole

2-cyclohexa-2,4-dien-1-yl-10-(4,6-diphenylpyrimidin-2-yl)-1,2-dihydronaphtho[1,2-e][1,3]benzoxazole (PubChem CID 167045940) has the molecular formula C37H27N3O and a molecular weight of 529.64 g/mol. Its IUPAC name is 2-cyclohexa-2,4-dien-1-yl-10-(4,6-diphenylpyrimidin-2-yl)-1,2-dihydronaphtho[1,2-e][1,3]benzoxazole.

Molecular Properties

Compound Name2-cyclohexa-2,4-dien-1-yl-10-(4,6-diphenylpyrimidin-2-yl)-1,2-dihydronaphtho[1,2-e][1,3]benzoxazole
PubChem CID167045940
Molecular FormulaC37H27N3O
Molecular Weight529.64 g/mol
Exact Mass529.22
IUPAC Name2-cyclohexa-2,4-dien-1-yl-10-(4,6-diphenylpyrimidin-2-yl)-1,2-dihydronaphtho[1,2-e][1,3]benzoxazole
SMILESC1=CCC(C2Nc3c(ccc4ccc5ccc(-c6nc(-c7ccccc7)cc(-c7ccccc7)n6)cc5c34)O2)C=C1
InChIInChI=1S/C37H27N3O/c1-4-10-25(11-5-1)31-23-32(26-12-6-2-7-13-26)39-36(38-31)29-19-17-24-16-18-27-20-21-33-35(34(27)30(24)22-29)40-37(41-33)28-14-8-3-9-15-28/h1-14,16-23,28,37,40H,15H2
InChIKeyLZVCRKPFHAAOQF-UHFFFAOYSA-N
XLogP9.05
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.64
LogP ≤ 59.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-cyclohexa-2,4-dien-1-yl-9-(4,6-diphenylpyrimidin-2-yl)-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole
CID 155108526
2-cyclohexa-2,4-dien-1-yl-9-(4,6-diphenyl-1,3,5-triazin-2-yl)-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole
CID 167045946
2-cyclohexa-1,5-dien-1-yl-9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-1,2-dihydronaphtho[1,2-e][1,3]benzoxazole
CID 167045792
9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-phenyl-1,2,8,9-tetrahydronaphtho[1,2-e][1,3]benzoxazole
CID 126614346
4-cyclohexa-2,4-dien-1-yl-6-phenyl-2-(8-triphenylen-2-yldibenzofuran-1-yl)pyrimidine
CID 134198873
2-cyclohexa-2,4-dien-1-yl-9-(9-phenylcarbazol-3-yl)-2,3-dihydronaphtho[2,1-g][1,3]benzoxazole
CID 155108541
2-cyclohexa-2,4-dien-1-yl-4-phenyl-6-[2-[2-(2-triphenylen-2-ylphenyl)phenyl]phenyl]pyrimidine
CID 134407069
2-[9-[4-(4-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]dibenzofuran-4-yl]-4,6-diphenyl-1,3,5-triazine
CID 163580766
6-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-2-phenyl-1,2-dihydro-[1,3]oxazolo[5,4-k]phenanthridine
CID 146670543
2-cyclohexa-2,4-dien-1-yl-9-[2-phenyl-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazin-4-yl]-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole
CID 167045818
2-(3-cyclohexa-2,4-dien-1-yldibenzofuran-1-yl)-4-phenyl-6-(6-phenylphenanthren-3-yl)-1,3,5-triazine
CID 174316379
4-cyclohexa-2,4-dien-1-yl-2-[4-(9,9-diphenylxanthen-2-yl)phenyl]-6-phenylpyrimidine
CID 146388549

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-2,4-dien-1-yl-10-(4,6-diphenylpyrimidin-2-yl)-1,2-dihydronaphtho[1,2-e][1,3]benzoxazole?
The IUPAC name of 2-cyclohexa-2,4-dien-1-yl-10-(4,6-diphenylpyrimidin-2-yl)-1,2-dihydronaphtho[1,2-e][1,3]benzoxazole (CID 167045940) is 2-cyclohexa-2,4-dien-1-yl-10-(4,6-diphenylpyrimidin-2-yl)-1,2-dihydronaphtho[1,2-e][1,3]benzoxazole.
What is the SMILES notation for 2-cyclohexa-2,4-dien-1-yl-10-(4,6-diphenylpyrimidin-2-yl)-1,2-dihydronaphtho[1,2-e][1,3]benzoxazole?
The canonical SMILES for 2-cyclohexa-2,4-dien-1-yl-10-(4,6-diphenylpyrimidin-2-yl)-1,2-dihydronaphtho[1,2-e][1,3]benzoxazole is C1=CCC(C2Nc3c(ccc4ccc5ccc(-c6nc(-c7ccccc7)cc(-c7ccccc7)n6)cc5c34)O2)C=C1.
What is the InChIKey of 2-cyclohexa-2,4-dien-1-yl-10-(4,6-diphenylpyrimidin-2-yl)-1,2-dihydronaphtho[1,2-e][1,3]benzoxazole?
The InChIKey is LZVCRKPFHAAOQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H27N3O/c1-4-10-25(11-5-1)31-23-32(26-12-6-2-7-13-26)39-36(38-31)29-19-17-24-16-18-27-20-21-33-35(34(27)30(24)22-29)40-37(41-33)28-14-8-3-9-15-28/h1-14,16-23,28,37,40H,15H2.
What are the key properties of 2-cyclohexa-2,4-dien-1-yl-10-(4,6-diphenylpyrimidin-2-yl)-1,2-dihydronaphtho[1,2-e][1,3]benzoxazole?
2-cyclohexa-2,4-dien-1-yl-10-(4,6-diphenylpyrimidin-2-yl)-1,2-dihydronaphtho[1,2-e][1,3]benzoxazole has a molecular weight of 529.64 g/mol, XLogP of 9.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexa-2,4-dien-1-yl-10-(4,6-diphenylpyrimidin-2-yl)-1,2-dihydronaphtho[1,2-e][1,3]benzoxazole is sourced from PubChem (CID 167045940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).