2-[3-(1,3-benzoxazol-2-yl)-5-(7-spiro[fluorene-9,9'-xanthene]-2-yldibenzofuran-3-yl)phenyl]-1,3-benzoxazole

C57H32N2O4 — CID 164783824

IUPAC2-[3-(1,3-benzoxazol-2-yl)-5-(7-spiro[fluorene-9,9'-xanthene]-2-yldibenzofuran-3-yl)phenyl]-1,3-benzoxazole
SMILESc1ccc2c(c1)Oc1ccccc1C21c2ccccc2-c2ccc(-c3ccc4c(c3)oc3cc(-c5cc(-c6nc7ccccc7o6)cc(-c6nc7ccccc7o6)c5)ccc34)cc21
InChIInChI=1S/C57H32N2O4/c1-2-12-43-39(11-1)40-24-21-33(30-46(40)57(43)44-13-3-7-17-49(44)60-50-18-8-4-14-45(50)57)34-22-25-41-42-26-23-35(32-54(42)61-53(41)31-34)36-27-37(55-58-47-15-5-9-19-51(47)62-55)29-38(28-36)56-59-48-16-6-10-20-52(48)63-56/h1-32H
InChIKeyLNKTWAOHEYJWDX-UHFFFAOYSA-N
MW808.89 g/mol
LogP15.01
Rot. Bonds4

About 2-[3-(1,3-benzoxazol-2-yl)-5-(7-spiro[fluorene-9,9'-xanthene]-2-yldibenzofuran-3-yl)phenyl]-1,3-benzoxazole

2-[3-(1,3-benzoxazol-2-yl)-5-(7-spiro[fluorene-9,9'-xanthene]-2-yldibenzofuran-3-yl)phenyl]-1,3-benzoxazole (PubChem CID 164783824) has the molecular formula C57H32N2O4 and a molecular weight of 808.89 g/mol. Its IUPAC name is 2-[3-(1,3-benzoxazol-2-yl)-5-(7-spiro[fluorene-9,9'-xanthene]-2-yldibenzofuran-3-yl)phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[3-(1,3-benzoxazol-2-yl)-5-(7-spiro[fluorene-9,9'-xanthene]-2-yldibenzofuran-3-yl)phenyl]-1,3-benzoxazole
PubChem CID164783824
Molecular FormulaC57H32N2O4
Molecular Weight808.89 g/mol
Exact Mass808.24
IUPAC Name2-[3-(1,3-benzoxazol-2-yl)-5-(7-spiro[fluorene-9,9'-xanthene]-2-yldibenzofuran-3-yl)phenyl]-1,3-benzoxazole
SMILESc1ccc2c(c1)Oc1ccccc1C21c2ccccc2-c2ccc(-c3ccc4c(c3)oc3cc(-c5cc(-c6nc7ccccc7o6)cc(-c6nc7ccccc7o6)c5)ccc34)cc21
InChIInChI=1S/C57H32N2O4/c1-2-12-43-39(11-1)40-24-21-33(30-46(40)57(43)44-13-3-7-17-49(44)60-50-18-8-4-14-45(50)57)34-22-25-41-42-26-23-35(32-54(42)61-53(41)31-34)36-27-37(55-58-47-15-5-9-19-51(47)62-55)29-38(28-36)56-59-48-16-6-10-20-52(48)63-56/h1-32H
InChIKeyLNKTWAOHEYJWDX-UHFFFAOYSA-N
XLogP15.01
TPSA74.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.89
LogP ≤ 515.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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-(3-spiro[fluorene-9,9'-xanthene]-3-ylphenyl)phenyl]phenyl]-1,3-benzoxazole
CID 164783955
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-(2-spiro[fluorene-9,9'-xanthene]-3-ylphenyl)phenyl]-1,3-benzoxazole
CID 164783727
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]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]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
2-[3-(1,3-benzoxazol-2-yl)-5-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenyl]-1,3-benzoxazole
CID 164803998
2-[3-(1,3-benzoxazol-2-yl)-5-[3-(10-phenylspiro[acridine-9,9'-fluorene]-2'-yl)phenyl]phenyl]-1,3-benzoxazole
CID 164783635
4-dibenzofuran-3-yl-2-phenyl-6-(3-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)pyrimidine
CID 130378916
2-[3-(1,3-benzoxazol-2-yl)-5-[4-quinolin-2-yl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole
CID 176740336
2-[4-[2-(9,9'-spirobi[fluorene]-2-yl)pyrimidin-5-yl]phenyl]-1,3-benzoxazole
CID 170168600

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzoxazol-2-yl)-5-(7-spiro[fluorene-9,9'-xanthene]-2-yldibenzofuran-3-yl)phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[3-(1,3-benzoxazol-2-yl)-5-(7-spiro[fluorene-9,9'-xanthene]-2-yldibenzofuran-3-yl)phenyl]-1,3-benzoxazole (CID 164783824) is 2-[3-(1,3-benzoxazol-2-yl)-5-(7-spiro[fluorene-9,9'-xanthene]-2-yldibenzofuran-3-yl)phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[3-(1,3-benzoxazol-2-yl)-5-(7-spiro[fluorene-9,9'-xanthene]-2-yldibenzofuran-3-yl)phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[3-(1,3-benzoxazol-2-yl)-5-(7-spiro[fluorene-9,9'-xanthene]-2-yldibenzofuran-3-yl)phenyl]-1,3-benzoxazole is c1ccc2c(c1)Oc1ccccc1C21c2ccccc2-c2ccc(-c3ccc4c(c3)oc3cc(-c5cc(-c6nc7ccccc7o6)cc(-c6nc7ccccc7o6)c5)ccc34)cc21.
What is the InChIKey of 2-[3-(1,3-benzoxazol-2-yl)-5-(7-spiro[fluorene-9,9'-xanthene]-2-yldibenzofuran-3-yl)phenyl]-1,3-benzoxazole?
The InChIKey is LNKTWAOHEYJWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H32N2O4/c1-2-12-43-39(11-1)40-24-21-33(30-46(40)57(43)44-13-3-7-17-49(44)60-50-18-8-4-14-45(50)57)34-22-25-41-42-26-23-35(32-54(42)61-53(41)31-34)36-27-37(55-58-47-15-5-9-19-51(47)62-55)29-38(28-36)56-59-48-16-6-10-20-52(48)63-56/h1-32H.
What are the key properties of 2-[3-(1,3-benzoxazol-2-yl)-5-(7-spiro[fluorene-9,9'-xanthene]-2-yldibenzofuran-3-yl)phenyl]-1,3-benzoxazole?
2-[3-(1,3-benzoxazol-2-yl)-5-(7-spiro[fluorene-9,9'-xanthene]-2-yldibenzofuran-3-yl)phenyl]-1,3-benzoxazole has a molecular weight of 808.89 g/mol, XLogP of 15.01, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-benzoxazol-2-yl)-5-(7-spiro[fluorene-9,9'-xanthene]-2-yldibenzofuran-3-yl)phenyl]-1,3-benzoxazole is sourced from PubChem (CID 164783824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).