2-[3-(1,3-benzoxazol-2-yl)-5-[3-(3-spiro[fluorene-9,9'-xanthene]-3-ylphenyl)phenyl]phenyl]-1,3-benzoxazole

C57H34N2O3 — CID 164783955

IUPAC2-[3-(1,3-benzoxazol-2-yl)-5-[3-(3-spiro[fluorene-9,9'-xanthene]-3-ylphenyl)phenyl]phenyl]-1,3-benzoxazole
SMILESc1cc(-c2cccc(-c3ccc4c(c3)-c3ccccc3C43c4ccccc4Oc4ccccc43)c2)cc(-c2cc(-c3nc4ccccc4o3)cc(-c3nc4ccccc4o3)c2)c1
InChIInChI=1S/C57H34N2O3/c1-2-18-45-43(17-1)44-34-39(27-28-46(44)57(45)47-19-3-7-23-51(47)60-52-24-8-4-20-48(52)57)37-15-11-13-35(29-37)36-14-12-16-38(30-36)40-31-41(55-58-49-21-5-9-25-53(49)61-55)33-42(32-40)56-59-50-22-6-10-26-54(50)62-56/h1-34H
InChIKeyYPBUAPYXBPTXTD-UHFFFAOYSA-N
MW794.91 g/mol
LogP14.77
Rot. Bonds5

About 2-[3-(1,3-benzoxazol-2-yl)-5-[3-(3-spiro[fluorene-9,9'-xanthene]-3-ylphenyl)phenyl]phenyl]-1,3-benzoxazole

2-[3-(1,3-benzoxazol-2-yl)-5-[3-(3-spiro[fluorene-9,9'-xanthene]-3-ylphenyl)phenyl]phenyl]-1,3-benzoxazole (PubChem CID 164783955) has the molecular formula C57H34N2O3 and a molecular weight of 794.91 g/mol. Its IUPAC name is 2-[3-(1,3-benzoxazol-2-yl)-5-[3-(3-spiro[fluorene-9,9'-xanthene]-3-ylphenyl)phenyl]phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[3-(1,3-benzoxazol-2-yl)-5-[3-(3-spiro[fluorene-9,9'-xanthene]-3-ylphenyl)phenyl]phenyl]-1,3-benzoxazole
PubChem CID164783955
Molecular FormulaC57H34N2O3
Molecular Weight794.91 g/mol
Exact Mass794.26
IUPAC Name2-[3-(1,3-benzoxazol-2-yl)-5-[3-(3-spiro[fluorene-9,9'-xanthene]-3-ylphenyl)phenyl]phenyl]-1,3-benzoxazole
SMILESc1cc(-c2cccc(-c3ccc4c(c3)-c3ccccc3C43c4ccccc4Oc4ccccc43)c2)cc(-c2cc(-c3nc4ccccc4o3)cc(-c3nc4ccccc4o3)c2)c1
InChIInChI=1S/C57H34N2O3/c1-2-18-45-43(17-1)44-34-39(27-28-46(44)57(45)47-19-3-7-23-51(47)60-52-24-8-4-20-48(52)57)37-15-11-13-35(29-37)36-14-12-16-38(30-36)40-31-41(55-58-49-21-5-9-25-53(49)61-55)33-42(32-40)56-59-50-22-6-10-26-54(50)62-56/h1-34H
InChIKeyYPBUAPYXBPTXTD-UHFFFAOYSA-N
XLogP14.77
TPSA61.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.91
LogP ≤ 514.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(1,3-benzoxazol-2-yl)-5-(2-spiro[fluorene-9,9'-xanthene]-3-ylphenyl)phenyl]-1,3-benzoxazole
CID 164783727
2-[3-([1,3]oxazolo[5,4-c]pyridin-2-yl)-5-spiro[fluorene-9,9'-xanthene]-3-ylphenyl]-[1,3]oxazolo[5,4-c]pyridine
CID 164783900
2-[3-(1,3-benzoxazol-2-yl)-5-(7-spiro[fluorene-9,9'-xanthene]-2-yldibenzofuran-3-yl)phenyl]-1,3-benzoxazole
CID 164783824
2-[3-(1,3-benzothiazol-2-yl)-5-(3-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)phenyl]-1,3-benzoxazole
CID 164783951
2-[3-(1,3-benzoxazol-2-yl)-5-(4-spiro[benzo[b]xanthene-12,9'-fluorene]-2'-ylphenyl)phenyl]-1,3-benzoxazole
CID 164783476
2-[3-(1,3-benzoxazol-2-yl)-5-[3-(10-phenylspiro[acridine-9,9'-fluorene]-3'-yl)phenyl]phenyl]-1,3-benzoxazole
CID 164783879
2-[3-(1,3-benzoxazol-2-yl)-5-[3-(9-methyl-9-phenylfluoren-3-yl)phenyl]phenyl]-1,3-benzoxazole
CID 164803807
2-[3-(1,3-benzoxazol-2-yl)-5-[3-(9,9'-spirobi[fluorene]-2-yl)naphthalen-1-yl]phenyl]-1,3-benzoxazole
CID 164803864
2-[3-(1,3-benzoxazol-2-yl)-5-[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole
CID 164803799
2-[3-(1,3-benzoxazol-2-yl)-5-[3-(10-phenylspiro[acridine-9,9'-fluorene]-2'-yl)phenyl]phenyl]-1,3-benzoxazole
CID 164783635
2-[3-([1,3]oxazolo[5,4-c]pyridin-2-yl)-5-spiro[benzo[b]fluorene-11,9'-xanthene]-2-ylphenyl]-[1,3]oxazolo[5,4-c]pyridine
CID 164783887
5-methyl-2-[3-(5-methyl-1,3-benzoxazol-2-yl)-5-spiro[fluorene-9,9'-thioxanthene]-3-ylphenyl]-1,3-benzoxazole
CID 165057284

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzoxazol-2-yl)-5-[3-(3-spiro[fluorene-9,9'-xanthene]-3-ylphenyl)phenyl]phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[3-(1,3-benzoxazol-2-yl)-5-[3-(3-spiro[fluorene-9,9'-xanthene]-3-ylphenyl)phenyl]phenyl]-1,3-benzoxazole (CID 164783955) is 2-[3-(1,3-benzoxazol-2-yl)-5-[3-(3-spiro[fluorene-9,9'-xanthene]-3-ylphenyl)phenyl]phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[3-(1,3-benzoxazol-2-yl)-5-[3-(3-spiro[fluorene-9,9'-xanthene]-3-ylphenyl)phenyl]phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[3-(1,3-benzoxazol-2-yl)-5-[3-(3-spiro[fluorene-9,9'-xanthene]-3-ylphenyl)phenyl]phenyl]-1,3-benzoxazole is c1cc(-c2cccc(-c3ccc4c(c3)-c3ccccc3C43c4ccccc4Oc4ccccc43)c2)cc(-c2cc(-c3nc4ccccc4o3)cc(-c3nc4ccccc4o3)c2)c1.
What is the InChIKey of 2-[3-(1,3-benzoxazol-2-yl)-5-[3-(3-spiro[fluorene-9,9'-xanthene]-3-ylphenyl)phenyl]phenyl]-1,3-benzoxazole?
The InChIKey is YPBUAPYXBPTXTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H34N2O3/c1-2-18-45-43(17-1)44-34-39(27-28-46(44)57(45)47-19-3-7-23-51(47)60-52-24-8-4-20-48(52)57)37-15-11-13-35(29-37)36-14-12-16-38(30-36)40-31-41(55-58-49-21-5-9-25-53(49)61-55)33-42(32-40)56-59-50-22-6-10-26-54(50)62-56/h1-34H.
What are the key properties of 2-[3-(1,3-benzoxazol-2-yl)-5-[3-(3-spiro[fluorene-9,9'-xanthene]-3-ylphenyl)phenyl]phenyl]-1,3-benzoxazole?
2-[3-(1,3-benzoxazol-2-yl)-5-[3-(3-spiro[fluorene-9,9'-xanthene]-3-ylphenyl)phenyl]phenyl]-1,3-benzoxazole has a molecular weight of 794.91 g/mol, XLogP of 14.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-benzoxazol-2-yl)-5-[3-(3-spiro[fluorene-9,9'-xanthene]-3-ylphenyl)phenyl]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 164783955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).