2-[3,5-bis(6-phenyl-2-quinolin-8-ylpyrimidin-4-yl)phenyl]-[1,3]oxazolo[4,5-b]pyridine

C50H30N8O — CID 71105044

IUPAC2-[3,5-bis(6-phenyl-2-quinolin-8-ylpyrimidin-4-yl)phenyl]-[1,3]oxazolo[4,5-b]pyridine
SMILESc1ccc(-c2cc(-c3cc(-c4cc(-c5ccccc5)nc(-c5cccc6cccnc56)n4)cc(-c4nc5ncccc5o4)c3)nc(-c3cccc4cccnc34)n2)cc1
InChIInChI=1S/C50H30N8O/c1-3-12-31(13-4-1)40-29-42(56-47(54-40)38-20-7-16-33-18-9-23-51-45(33)38)35-26-36(28-37(27-35)50-58-49-44(59-50)22-11-25-53-49)43-30-41(32-14-5-2-6-15-32)55-48(57-43)39-21-8-17-34-19-10-24-52-46(34)39/h1-30H
InChIKeyJIFHCRZGFSIFQZ-UHFFFAOYSA-N
MW758.85 g/mol
LogP11.57
Rot. Bonds7

About 2-[3,5-bis(6-phenyl-2-quinolin-8-ylpyrimidin-4-yl)phenyl]-[1,3]oxazolo[4,5-b]pyridine

2-[3,5-bis(6-phenyl-2-quinolin-8-ylpyrimidin-4-yl)phenyl]-[1,3]oxazolo[4,5-b]pyridine (PubChem CID 71105044) has the molecular formula C50H30N8O and a molecular weight of 758.85 g/mol. Its IUPAC name is 2-[3,5-bis(6-phenyl-2-quinolin-8-ylpyrimidin-4-yl)phenyl]-[1,3]oxazolo[4,5-b]pyridine.

Molecular Properties

Compound Name2-[3,5-bis(6-phenyl-2-quinolin-8-ylpyrimidin-4-yl)phenyl]-[1,3]oxazolo[4,5-b]pyridine
PubChem CID71105044
Molecular FormulaC50H30N8O
Molecular Weight758.85 g/mol
Exact Mass758.25
IUPAC Name2-[3,5-bis(6-phenyl-2-quinolin-8-ylpyrimidin-4-yl)phenyl]-[1,3]oxazolo[4,5-b]pyridine
SMILESc1ccc(-c2cc(-c3cc(-c4cc(-c5ccccc5)nc(-c5cccc6cccnc56)n4)cc(-c4nc5ncccc5o4)c3)nc(-c3cccc4cccnc34)n2)cc1
InChIInChI=1S/C50H30N8O/c1-3-12-31(13-4-1)40-29-42(56-47(54-40)38-20-7-16-33-18-9-23-51-45(33)38)35-26-36(28-37(27-35)50-58-49-44(59-50)22-11-25-53-49)43-30-41(32-14-5-2-6-15-32)55-48(57-43)39-21-8-17-34-19-10-24-52-46(34)39/h1-30H
InChIKeyJIFHCRZGFSIFQZ-UHFFFAOYSA-N
XLogP11.57
TPSA116.26 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.85
LogP ≤ 511.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2-[3,5-bis(4-naphthalen-1-yl-6-phenylpyrimidin-2-yl)phenyl]-[1,3]oxazolo[4,5-b]pyridine
CID 71104990
2-[3,5-bis(4,6-dinaphthalen-1-ylpyrimidin-2-yl)phenyl]-[1,3]oxazolo[4,5-b]pyridine
CID 71104995
2-[3,5-bis(4-naphthalen-1-yl-6-phenylpyrimidin-2-yl)phenyl]benzo[e][1,3]benzoxazole;2-[3,5-bis(4-naphthalen-1-yl-6-phenylpyrimidin-2-yl)phenyl]-[1,3]oxazolo[4,5-b]pyridine;2-[3,5-bis(4-naphthalen-1-yl-6-phenylpyrimidin-2-yl)phenyl]phenanthro[9,10-d][1,3]oxazole
CID 161176357
8-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]quinoline
CID 58462299
2-[3,5-bis(2-naphthalen-2-yl-6-phenylpyrimidin-4-yl)phenyl]benzo[e][1,3]benzoxazole;2-[3,5-bis(2-naphthalen-2-yl-6-phenylpyrimidin-4-yl)phenyl]-[1,3]oxazolo[4,5-b]pyridine;2-[3,5-bis(2-naphthalen-2-yl-6-phenylpyrimidin-4-yl)phenyl]phenanthro[9,10-d][1,3]oxazole
CID 159510993
ethane;2-phenyl-[1,3]oxazolo[4,5-b]pyridine
CID 91297789
8-(3-quinolin-8-ylphenyl)quinoline
CID 90955641
8-[3-[2-(furan-2-yl)-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]quinoline
CID 130465718
2-phenyl-4-[3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]-1,3-benzoxazole
CID 147571210
8-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]phenyl]quinoline
CID 121402321
2-[3,5-bis(6-phenyl-2-quinolin-8-ylpyrimidin-4-yl)phenyl]-3-phenylimidazo[4,5-f][1,10]phenanthroline
CID 89279933
2-[4-[6-[3,5-bis(3-dibenzofuran-2-ylphenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-1,10-phenanthroline
CID 123640065

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(6-phenyl-2-quinolin-8-ylpyrimidin-4-yl)phenyl]-[1,3]oxazolo[4,5-b]pyridine?
The IUPAC name of 2-[3,5-bis(6-phenyl-2-quinolin-8-ylpyrimidin-4-yl)phenyl]-[1,3]oxazolo[4,5-b]pyridine (CID 71105044) is 2-[3,5-bis(6-phenyl-2-quinolin-8-ylpyrimidin-4-yl)phenyl]-[1,3]oxazolo[4,5-b]pyridine.
What is the SMILES notation for 2-[3,5-bis(6-phenyl-2-quinolin-8-ylpyrimidin-4-yl)phenyl]-[1,3]oxazolo[4,5-b]pyridine?
The canonical SMILES for 2-[3,5-bis(6-phenyl-2-quinolin-8-ylpyrimidin-4-yl)phenyl]-[1,3]oxazolo[4,5-b]pyridine is c1ccc(-c2cc(-c3cc(-c4cc(-c5ccccc5)nc(-c5cccc6cccnc56)n4)cc(-c4nc5ncccc5o4)c3)nc(-c3cccc4cccnc34)n2)cc1.
What is the InChIKey of 2-[3,5-bis(6-phenyl-2-quinolin-8-ylpyrimidin-4-yl)phenyl]-[1,3]oxazolo[4,5-b]pyridine?
The InChIKey is JIFHCRZGFSIFQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30N8O/c1-3-12-31(13-4-1)40-29-42(56-47(54-40)38-20-7-16-33-18-9-23-51-45(33)38)35-26-36(28-37(27-35)50-58-49-44(59-50)22-11-25-53-49)43-30-41(32-14-5-2-6-15-32)55-48(57-43)39-21-8-17-34-19-10-24-52-46(34)39/h1-30H.
What are the key properties of 2-[3,5-bis(6-phenyl-2-quinolin-8-ylpyrimidin-4-yl)phenyl]-[1,3]oxazolo[4,5-b]pyridine?
2-[3,5-bis(6-phenyl-2-quinolin-8-ylpyrimidin-4-yl)phenyl]-[1,3]oxazolo[4,5-b]pyridine has a molecular weight of 758.85 g/mol, XLogP of 11.57, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(6-phenyl-2-quinolin-8-ylpyrimidin-4-yl)phenyl]-[1,3]oxazolo[4,5-b]pyridine is sourced from PubChem (CID 71105044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).