5-[1-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-2-yl]-2-phenylbenzo[g][1,3]benzoxazole

C49H31N3O — CID 174334557

IUPAC5-[1-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-2-yl]-2-phenylbenzo[g][1,3]benzoxazole
SMILESc1ccc(-c2cc(-c3cccc(-c4c(-c5cc6nc(-c7ccccc7)oc6c6ccccc56)ccc5ccccc45)c3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C49H31N3O/c1-4-16-33(17-5-1)43-31-44(51-48(50-43)34-18-6-2-7-19-34)36-22-14-23-37(29-36)46-38-24-11-10-15-32(38)27-28-40(46)42-30-45-47(41-26-13-12-25-39(41)42)53-49(52-45)35-20-8-3-9-21-35/h1-31H
InChIKeyCQZBYWBDEVHVPZ-UHFFFAOYSA-N
MW677.81 g/mol
LogP12.93
Rot. Bonds6

About 5-[1-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-2-yl]-2-phenylbenzo[g][1,3]benzoxazole

5-[1-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-2-yl]-2-phenylbenzo[g][1,3]benzoxazole (PubChem CID 174334557) has the molecular formula C49H31N3O and a molecular weight of 677.81 g/mol. Its IUPAC name is 5-[1-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-2-yl]-2-phenylbenzo[g][1,3]benzoxazole.

Molecular Properties

Compound Name5-[1-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-2-yl]-2-phenylbenzo[g][1,3]benzoxazole
PubChem CID174334557
Molecular FormulaC49H31N3O
Molecular Weight677.81 g/mol
Exact Mass677.25
IUPAC Name5-[1-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-2-yl]-2-phenylbenzo[g][1,3]benzoxazole
SMILESc1ccc(-c2cc(-c3cccc(-c4c(-c5cc6nc(-c7ccccc7)oc6c6ccccc56)ccc5ccccc45)c3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C49H31N3O/c1-4-16-33(17-5-1)43-31-44(51-48(50-43)34-18-6-2-7-19-34)36-22-14-23-37(29-36)46-38-24-11-10-15-32(38)27-28-40(46)42-30-45-47(41-26-13-12-25-39(41)42)53-49(52-45)35-20-8-3-9-21-35/h1-31H
InChIKeyCQZBYWBDEVHVPZ-UHFFFAOYSA-N
XLogP12.93
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.81
LogP ≤ 512.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[3-[1-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-2-yl]phenyl]-2-phenyl-1,3-benzoxazole
CID 174333735
8-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-phenylbenzo[g][1,3]benzoxazole
CID 138633638
5-[1-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-2-yl]-2-phenyl-1,3-benzoxazole
CID 174332746
2-phenyl-7-[3-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzoxazole
CID 146719610
4-[1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]-2-phenyl-1,3-benzoxazole
CID 174332961
2-[1-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]naphthalen-2-yl]-4,6-diphenyl-1,3,5-triazine
CID 170277443
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
2,4-diphenyl-6-[3-[1-(4-triphenylen-2-ylphenyl)naphthalen-2-yl]phenyl]pyrimidine
CID 155416651
4-[3-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-2,6-diphenylpyrimidine
CID 145299161
2,4-diphenyl-6-[1-[4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]naphthalen-2-yl]-1,3,5-triazine
CID 129101509
4-[3-(3-naphtho[1,2-b][1]benzofuran-10-ylphenyl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 142294020
2-[1-(4,6-diphenylpyrimidin-2-yl)naphthalen-2-yl]-4,6-diphenyl-1,3,5-triazine
CID 129101507

Frequently Asked Questions

What is the IUPAC name of 5-[1-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-2-yl]-2-phenylbenzo[g][1,3]benzoxazole?
The IUPAC name of 5-[1-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-2-yl]-2-phenylbenzo[g][1,3]benzoxazole (CID 174334557) is 5-[1-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-2-yl]-2-phenylbenzo[g][1,3]benzoxazole.
What is the SMILES notation for 5-[1-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-2-yl]-2-phenylbenzo[g][1,3]benzoxazole?
The canonical SMILES for 5-[1-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-2-yl]-2-phenylbenzo[g][1,3]benzoxazole is c1ccc(-c2cc(-c3cccc(-c4c(-c5cc6nc(-c7ccccc7)oc6c6ccccc56)ccc5ccccc45)c3)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 5-[1-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-2-yl]-2-phenylbenzo[g][1,3]benzoxazole?
The InChIKey is CQZBYWBDEVHVPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31N3O/c1-4-16-33(17-5-1)43-31-44(51-48(50-43)34-18-6-2-7-19-34)36-22-14-23-37(29-36)46-38-24-11-10-15-32(38)27-28-40(46)42-30-45-47(41-26-13-12-25-39(41)42)53-49(52-45)35-20-8-3-9-21-35/h1-31H.
What are the key properties of 5-[1-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-2-yl]-2-phenylbenzo[g][1,3]benzoxazole?
5-[1-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-2-yl]-2-phenylbenzo[g][1,3]benzoxazole has a molecular weight of 677.81 g/mol, XLogP of 12.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-2-yl]-2-phenylbenzo[g][1,3]benzoxazole is sourced from PubChem (CID 174334557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).