2-cyclohexa-1,5-dien-1-yl-9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-1,2-dihydronaphtho[1,2-e][1,3]benzoxazole

C43H31N3O — CID 167045792

IUPAC2-cyclohexa-1,5-dien-1-yl-9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-1,2-dihydronaphtho[1,2-e][1,3]benzoxazole
SMILESC1=CC(C2Nc3c(ccc4ccc5cc(-c6cccc(-c7nc(-c8ccccc8)cc(-c8ccccc8)n7)c6)ccc5c34)O2)=CCC1
InChIInChI=1S/C43H31N3O/c1-4-11-28(12-5-1)37-27-38(29-13-6-2-7-14-29)45-42(44-37)35-18-10-17-32(26-35)33-21-23-36-34(25-33)20-19-30-22-24-39-41(40(30)36)46-43(47-39)31-15-8-3-9-16-31/h1-2,4-8,10-27,43,46H,3,9H2
InChIKeyXTBFXQGVULXQEL-UHFFFAOYSA-N
MW605.74 g/mol
LogP10.86
Rot. Bonds5

About 2-cyclohexa-1,5-dien-1-yl-9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-1,2-dihydronaphtho[1,2-e][1,3]benzoxazole

2-cyclohexa-1,5-dien-1-yl-9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-1,2-dihydronaphtho[1,2-e][1,3]benzoxazole (PubChem CID 167045792) has the molecular formula C43H31N3O and a molecular weight of 605.74 g/mol. Its IUPAC name is 2-cyclohexa-1,5-dien-1-yl-9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-1,2-dihydronaphtho[1,2-e][1,3]benzoxazole.

Molecular Properties

Compound Name2-cyclohexa-1,5-dien-1-yl-9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-1,2-dihydronaphtho[1,2-e][1,3]benzoxazole
PubChem CID167045792
Molecular FormulaC43H31N3O
Molecular Weight605.74 g/mol
Exact Mass605.25
IUPAC Name2-cyclohexa-1,5-dien-1-yl-9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-1,2-dihydronaphtho[1,2-e][1,3]benzoxazole
SMILESC1=CC(C2Nc3c(ccc4ccc5cc(-c6cccc(-c7nc(-c8ccccc8)cc(-c8ccccc8)n7)c6)ccc5c34)O2)=CCC1
InChIInChI=1S/C43H31N3O/c1-4-11-28(12-5-1)37-27-38(29-13-6-2-7-14-29)45-42(44-37)35-18-10-17-32(26-35)33-21-23-36-34(25-33)20-19-30-22-24-39-41(40(30)36)46-43(47-39)31-15-8-3-9-16-31/h1-2,4-8,10-27,43,46H,3,9H2
InChIKeyXTBFXQGVULXQEL-UHFFFAOYSA-N
XLogP10.86
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.74
LogP ≤ 510.86
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

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-10-(4,6-diphenylpyrimidin-2-yl)-1,2-dihydronaphtho[1,2-e][1,3]benzoxazole
CID 167045940
9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-phenyl-1,2,8,9-tetrahydronaphtho[1,2-e][1,3]benzoxazole
CID 126614346
9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2,3-diphenyl-1,2-dihydronaphtho[1,2-e]benzimidazole
CID 167045808
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CID 166568855
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-(6-phenylnaphthalen-2-yl)-4-[3-(6-phenylnaphthalen-2-yl)phenyl]-6-(4-phenylphenyl)pyrimidine
CID 170219577
8-[3-[4-(3,5-diphenylphenyl)-6-phenylpyrimidin-2-yl]phenyl]-1,3-diphenylbenzo[f]quinoline
CID 166568851
8-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-1,3-diphenylbenzo[f]quinoline
CID 166568890
4-(3-cyclohexa-1,5-dien-1-yl-5-dibenzofuran-2-ylphenyl)-6-(4-dibenzofuran-2-ylphenyl)-2-phenylpyrimidine
CID 164945015
2-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-4,6-diphenylpyrimidine
CID 141329081
2-[3-[7-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 121338958

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-1,5-dien-1-yl-9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-1,2-dihydronaphtho[1,2-e][1,3]benzoxazole?
The IUPAC name of 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) is 2-cyclohexa-1,5-dien-1-yl-9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-1,2-dihydronaphtho[1,2-e][1,3]benzoxazole.
What is the SMILES notation for 2-cyclohexa-1,5-dien-1-yl-9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-1,2-dihydronaphtho[1,2-e][1,3]benzoxazole?
The canonical SMILES for 2-cyclohexa-1,5-dien-1-yl-9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-1,2-dihydronaphtho[1,2-e][1,3]benzoxazole is C1=CC(C2Nc3c(ccc4ccc5cc(-c6cccc(-c7nc(-c8ccccc8)cc(-c8ccccc8)n7)c6)ccc5c34)O2)=CCC1.
What is the InChIKey of 2-cyclohexa-1,5-dien-1-yl-9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-1,2-dihydronaphtho[1,2-e][1,3]benzoxazole?
The InChIKey is XTBFXQGVULXQEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H31N3O/c1-4-11-28(12-5-1)37-27-38(29-13-6-2-7-14-29)45-42(44-37)35-18-10-17-32(26-35)33-21-23-36-34(25-33)20-19-30-22-24-39-41(40(30)36)46-43(47-39)31-15-8-3-9-16-31/h1-2,4-8,10-27,43,46H,3,9H2.
What are the key properties of 2-cyclohexa-1,5-dien-1-yl-9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-1,2-dihydronaphtho[1,2-e][1,3]benzoxazole?
2-cyclohexa-1,5-dien-1-yl-9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-1,2-dihydronaphtho[1,2-e][1,3]benzoxazole has a molecular weight of 605.74 g/mol, XLogP of 10.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexa-1,5-dien-1-yl-9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-1,2-dihydronaphtho[1,2-e][1,3]benzoxazole is sourced from PubChem (CID 167045792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).