2-[3-(1,3-benzoxazol-2-yl)-5-(4-spiro[benzo[b]xanthene-12,9'-fluorene]-2'-ylphenyl)phenyl]-1,3-benzoxazole

C55H32N2O3 — CID 164783476

IUPAC2-[3-(1,3-benzoxazol-2-yl)-5-(4-spiro[benzo[b]xanthene-12,9'-fluorene]-2'-ylphenyl)phenyl]-1,3-benzoxazole
SMILESc1ccc2c(c1)Oc1cc3ccccc3cc1C21c2ccccc2-c2ccc(-c3ccc(-c4cc(-c5nc6ccccc6o5)cc(-c5nc6ccccc6o5)c4)cc3)cc21
InChIInChI=1S/C55H32N2O3/c1-2-12-36-32-52-46(31-35(36)11-1)55(44-15-5-8-18-49(44)58-52)43-14-4-3-13-41(43)42-26-25-37(30-45(42)55)33-21-23-34(24-22-33)38-27-39(53-56-47-16-6-9-19-50(47)59-53)29-40(28-38)54-57-48-17-7-10-20-51(48)60-54/h1-32H
InChIKeyAPXPHDWAZWNCJF-UHFFFAOYSA-N
MW768.87 g/mol
LogP14.26
Rot. Bonds4

About 2-[3-(1,3-benzoxazol-2-yl)-5-(4-spiro[benzo[b]xanthene-12,9'-fluorene]-2'-ylphenyl)phenyl]-1,3-benzoxazole

2-[3-(1,3-benzoxazol-2-yl)-5-(4-spiro[benzo[b]xanthene-12,9'-fluorene]-2'-ylphenyl)phenyl]-1,3-benzoxazole (PubChem CID 164783476) has the molecular formula C55H32N2O3 and a molecular weight of 768.87 g/mol. Its IUPAC name is 2-[3-(1,3-benzoxazol-2-yl)-5-(4-spiro[benzo[b]xanthene-12,9'-fluorene]-2'-ylphenyl)phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[3-(1,3-benzoxazol-2-yl)-5-(4-spiro[benzo[b]xanthene-12,9'-fluorene]-2'-ylphenyl)phenyl]-1,3-benzoxazole
PubChem CID164783476
Molecular FormulaC55H32N2O3
Molecular Weight768.87 g/mol
Exact Mass768.24
IUPAC Name2-[3-(1,3-benzoxazol-2-yl)-5-(4-spiro[benzo[b]xanthene-12,9'-fluorene]-2'-ylphenyl)phenyl]-1,3-benzoxazole
SMILESc1ccc2c(c1)Oc1cc3ccccc3cc1C21c2ccccc2-c2ccc(-c3ccc(-c4cc(-c5nc6ccccc6o5)cc(-c5nc6ccccc6o5)c4)cc3)cc21
InChIInChI=1S/C55H32N2O3/c1-2-12-36-32-52-46(31-35(36)11-1)55(44-15-5-8-18-49(44)58-52)43-14-4-3-13-41(43)42-26-25-37(30-45(42)55)33-21-23-34(24-22-33)38-27-39(53-56-47-16-6-9-19-50(47)59-53)29-40(28-38)54-57-48-17-7-10-20-51(48)60-54/h1-32H
InChIKeyAPXPHDWAZWNCJF-UHFFFAOYSA-N
XLogP14.26
TPSA61.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.87
LogP ≤ 514.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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-benzoxazol-2-yl)-5-[3-(3-spiro[fluorene-9,9'-xanthene]-3-ylphenyl)phenyl]phenyl]-1,3-benzoxazole
CID 164783955
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-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-[4-[3-[4-(1,3-benzoxazol-2-yl)phenyl]-5-(11,11-diphenylbenzo[b]fluoren-2-yl)phenyl]phenyl]-1,3-benzoxazole
CID 164803786
2-[4-[2-(9,9'-spirobi[fluorene]-2-yl)pyrimidin-5-yl]phenyl]-1,3-benzoxazole
CID 170168600
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-[3,5-bis(4-spiro[acridine-9,9'-fluorene]-10-ylphenyl)phenyl]-1,3-benzoxazole
CID 158045763
2-[3-(1,3-benzoxazol-2-yl)-5-[3-(10-phenylspiro[acridine-9,9'-fluorene]-2'-yl)phenyl]phenyl]-1,3-benzoxazole
CID 164783635

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzoxazol-2-yl)-5-(4-spiro[benzo[b]xanthene-12,9'-fluorene]-2'-ylphenyl)phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[3-(1,3-benzoxazol-2-yl)-5-(4-spiro[benzo[b]xanthene-12,9'-fluorene]-2'-ylphenyl)phenyl]-1,3-benzoxazole (CID 164783476) is 2-[3-(1,3-benzoxazol-2-yl)-5-(4-spiro[benzo[b]xanthene-12,9'-fluorene]-2'-ylphenyl)phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[3-(1,3-benzoxazol-2-yl)-5-(4-spiro[benzo[b]xanthene-12,9'-fluorene]-2'-ylphenyl)phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[3-(1,3-benzoxazol-2-yl)-5-(4-spiro[benzo[b]xanthene-12,9'-fluorene]-2'-ylphenyl)phenyl]-1,3-benzoxazole is c1ccc2c(c1)Oc1cc3ccccc3cc1C21c2ccccc2-c2ccc(-c3ccc(-c4cc(-c5nc6ccccc6o5)cc(-c5nc6ccccc6o5)c4)cc3)cc21.
What is the InChIKey of 2-[3-(1,3-benzoxazol-2-yl)-5-(4-spiro[benzo[b]xanthene-12,9'-fluorene]-2'-ylphenyl)phenyl]-1,3-benzoxazole?
The InChIKey is APXPHDWAZWNCJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H32N2O3/c1-2-12-36-32-52-46(31-35(36)11-1)55(44-15-5-8-18-49(44)58-52)43-14-4-3-13-41(43)42-26-25-37(30-45(42)55)33-21-23-34(24-22-33)38-27-39(53-56-47-16-6-9-19-50(47)59-53)29-40(28-38)54-57-48-17-7-10-20-51(48)60-54/h1-32H.
What are the key properties of 2-[3-(1,3-benzoxazol-2-yl)-5-(4-spiro[benzo[b]xanthene-12,9'-fluorene]-2'-ylphenyl)phenyl]-1,3-benzoxazole?
2-[3-(1,3-benzoxazol-2-yl)-5-(4-spiro[benzo[b]xanthene-12,9'-fluorene]-2'-ylphenyl)phenyl]-1,3-benzoxazole has a molecular weight of 768.87 g/mol, XLogP of 14.26, 4 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-(4-spiro[benzo[b]xanthene-12,9'-fluorene]-2'-ylphenyl)phenyl]-1,3-benzoxazole is sourced from PubChem (CID 164783476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).