7-[2-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]naphthalen-1-yl]-2-phenyl-2,3-dihydro-1,3-benzoxazole

C45H31N3O — CID 174333284

IUPAC7-[2-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]naphthalen-1-yl]-2-phenyl-2,3-dihydro-1,3-benzoxazole
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3ccccc3-c3ccc4ccccc4c3-c3cccc4c3OC(c3ccccc3)N4)n2)cc1
InChIInChI=1S/C45H31N3O/c1-4-16-31(17-5-1)40-29-41(32-18-6-2-7-19-32)47-44(46-40)37-24-13-12-23-35(37)36-28-27-30-15-10-11-22-34(30)42(36)38-25-14-26-39-43(38)49-45(48-39)33-20-8-3-9-21-33/h1-29,45,48H
InChIKeyTZAYWTWNANXRGF-UHFFFAOYSA-N
MW629.76 g/mol
LogP11.47
Rot. Bonds6

About 7-[2-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]naphthalen-1-yl]-2-phenyl-2,3-dihydro-1,3-benzoxazole

7-[2-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]naphthalen-1-yl]-2-phenyl-2,3-dihydro-1,3-benzoxazole (PubChem CID 174333284) has the molecular formula C45H31N3O and a molecular weight of 629.76 g/mol. Its IUPAC name is 7-[2-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]naphthalen-1-yl]-2-phenyl-2,3-dihydro-1,3-benzoxazole.

Molecular Properties

Compound Name7-[2-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]naphthalen-1-yl]-2-phenyl-2,3-dihydro-1,3-benzoxazole
PubChem CID174333284
Molecular FormulaC45H31N3O
Molecular Weight629.76 g/mol
Exact Mass629.25
IUPAC Name7-[2-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]naphthalen-1-yl]-2-phenyl-2,3-dihydro-1,3-benzoxazole
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3ccccc3-c3ccc4ccccc4c3-c3cccc4c3OC(c3ccccc3)N4)n2)cc1
InChIInChI=1S/C45H31N3O/c1-4-16-31(17-5-1)40-29-41(32-18-6-2-7-19-32)47-44(46-40)37-24-13-12-23-35(37)36-28-27-30-15-10-11-22-34(30)42(36)38-25-14-26-39-43(38)49-45(48-39)33-20-8-3-9-21-33/h1-29,45,48H
InChIKeyTZAYWTWNANXRGF-UHFFFAOYSA-N
XLogP11.47
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.76
LogP ≤ 511.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-7-[4-[2-[3-(4-phenylquinolin-2-yl)phenyl]naphthalen-1-yl]phenyl]-2,3-dihydro-1,3-benzoxazole
CID 174334092
5-[2-[1-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]naphthalen-2-yl]phenyl]-1,3-benzoxazole
CID 174333584
2-[1-(4,6-diphenylpyrimidin-2-yl)naphthalen-2-yl]-4,6-diphenyl-1,3,5-triazine
CID 129101507
2-phenyl-9-(10-phenylanthracen-9-yl)-2,3-dihydronaphtho[2,1-g][1,3]benzoxazole
CID 166990862
4-[2-[2-[2-(2,6-diphenylpyrimidin-4-yl)phenyl]-3,6-dinaphthalen-1-ylphenyl]phenyl]-2,6-diphenylpyrimidine
CID 170025705
2,4-diphenyl-6-[1-[4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]naphthalen-2-yl]-1,3,5-triazine
CID 129101509
2-[4-[2-(4-fluoranthen-3-ylphenyl)naphthalen-1-yl]phenyl]-4,6-diphenylpyrimidine
CID 168756353
2-[1-[4-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]phenyl]naphthalen-2-yl]-4,6-diphenyl-1,3,5-triazine
CID 170277694
2-[1-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]naphthalen-2-yl]-4,6-diphenyl-1,3,5-triazine
CID 170277443
4-[4-(7,7-dimethylbenzo[c]fluoren-11-yl)naphthalen-1-yl]-2-naphthalen-1-yl-6-(4-phenylphenyl)pyrimidine
CID 168779572
2-phenyl-8-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-2,3-dihydrophenanthro[9,10-d][1,3]oxazole
CID 163658292
4-naphthalen-1-yl-2,6-diphenylpyrimidine
CID 71273252

Frequently Asked Questions

What is the IUPAC name of 7-[2-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]naphthalen-1-yl]-2-phenyl-2,3-dihydro-1,3-benzoxazole?
The IUPAC name of 7-[2-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]naphthalen-1-yl]-2-phenyl-2,3-dihydro-1,3-benzoxazole (CID 174333284) is 7-[2-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]naphthalen-1-yl]-2-phenyl-2,3-dihydro-1,3-benzoxazole.
What is the SMILES notation for 7-[2-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]naphthalen-1-yl]-2-phenyl-2,3-dihydro-1,3-benzoxazole?
The canonical SMILES for 7-[2-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]naphthalen-1-yl]-2-phenyl-2,3-dihydro-1,3-benzoxazole is c1ccc(-c2cc(-c3ccccc3)nc(-c3ccccc3-c3ccc4ccccc4c3-c3cccc4c3OC(c3ccccc3)N4)n2)cc1.
What is the InChIKey of 7-[2-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]naphthalen-1-yl]-2-phenyl-2,3-dihydro-1,3-benzoxazole?
The InChIKey is TZAYWTWNANXRGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H31N3O/c1-4-16-31(17-5-1)40-29-41(32-18-6-2-7-19-32)47-44(46-40)37-24-13-12-23-35(37)36-28-27-30-15-10-11-22-34(30)42(36)38-25-14-26-39-43(38)49-45(48-39)33-20-8-3-9-21-33/h1-29,45,48H.
What are the key properties of 7-[2-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]naphthalen-1-yl]-2-phenyl-2,3-dihydro-1,3-benzoxazole?
7-[2-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]naphthalen-1-yl]-2-phenyl-2,3-dihydro-1,3-benzoxazole has a molecular weight of 629.76 g/mol, XLogP of 11.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[2-(4,6-diphenylpyrimidin-2-yl)phenyl]naphthalen-1-yl]-2-phenyl-2,3-dihydro-1,3-benzoxazole is sourced from PubChem (CID 174333284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).