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

C51H30N2O3 — CID 164783727

IUPAC2-[3-(1,3-benzoxazol-2-yl)-5-(2-spiro[fluorene-9,9'-xanthene]-3-ylphenyl)phenyl]-1,3-benzoxazole
SMILESc1ccc2c(c1)Oc1ccccc1C21c2ccccc2-c2cc(-c3ccccc3-c3cc(-c4nc5ccccc5o4)cc(-c4nc5ccccc5o4)c3)ccc21
InChIInChI=1S/C51H30N2O3/c1-2-14-36(32-27-33(49-52-43-19-7-11-23-47(43)55-49)29-34(28-32)50-53-44-20-8-12-24-48(44)56-50)35(13-1)31-25-26-40-38(30-31)37-15-3-4-16-39(37)51(40)41-17-5-9-21-45(41)54-46-22-10-6-18-42(46)51/h1-30H
InChIKeyBLRHREPNRUARTQ-UHFFFAOYSA-N
MW718.81 g/mol
LogP13.11
Rot. Bonds4

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

2-[3-(1,3-benzoxazol-2-yl)-5-(2-spiro[fluorene-9,9'-xanthene]-3-ylphenyl)phenyl]-1,3-benzoxazole (PubChem CID 164783727) has the molecular formula C51H30N2O3 and a molecular weight of 718.81 g/mol. Its IUPAC name is 2-[3-(1,3-benzoxazol-2-yl)-5-(2-spiro[fluorene-9,9'-xanthene]-3-ylphenyl)phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[3-(1,3-benzoxazol-2-yl)-5-(2-spiro[fluorene-9,9'-xanthene]-3-ylphenyl)phenyl]-1,3-benzoxazole
PubChem CID164783727
Molecular FormulaC51H30N2O3
Molecular Weight718.81 g/mol
Exact Mass718.23
IUPAC Name2-[3-(1,3-benzoxazol-2-yl)-5-(2-spiro[fluorene-9,9'-xanthene]-3-ylphenyl)phenyl]-1,3-benzoxazole
SMILESc1ccc2c(c1)Oc1ccccc1C21c2ccccc2-c2cc(-c3ccccc3-c3cc(-c4nc5ccccc5o4)cc(-c4nc5ccccc5o4)c3)ccc21
InChIInChI=1S/C51H30N2O3/c1-2-14-36(32-27-33(49-52-43-19-7-11-23-47(43)55-49)29-34(28-32)50-53-44-20-8-12-24-48(44)56-50)35(13-1)31-25-26-40-38(30-31)37-15-3-4-16-39(37)51(40)41-17-5-9-21-45(41)54-46-22-10-6-18-42(46)51/h1-30H
InChIKeyBLRHREPNRUARTQ-UHFFFAOYSA-N
XLogP13.11
TPSA61.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.81
LogP ≤ 513.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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[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-benzoxazol-2-yl)-5-(4-spiro[benzo[b]xanthene-12,9'-fluorene]-2'-ylphenyl)phenyl]-1,3-benzoxazole
CID 164783476
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-[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-(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
5-methyl-2-[3-(5-methyl-1,3-benzoxazol-2-yl)-5-spiro[fluorene-9,9'-thioxanthene]-3-ylphenyl]-1,3-benzoxazole
CID 165057284
2-[3,5-bis(4-spiro[acridine-9,9'-fluorene]-10-ylphenyl)phenyl]-1,3-benzoxazole
CID 158045763
2-[4-[3-[4-([1,3]oxazolo[4,5-c]pyridin-2-yl)phenyl]-5-spiro[fluorene-9,9'-xanthene]-4-ylphenyl]phenyl]-[1,3]oxazolo[4,5-c]pyridine
CID 164783651
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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzoxazol-2-yl)-5-(2-spiro[fluorene-9,9'-xanthene]-3-ylphenyl)phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[3-(1,3-benzoxazol-2-yl)-5-(2-spiro[fluorene-9,9'-xanthene]-3-ylphenyl)phenyl]-1,3-benzoxazole (CID 164783727) is 2-[3-(1,3-benzoxazol-2-yl)-5-(2-spiro[fluorene-9,9'-xanthene]-3-ylphenyl)phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[3-(1,3-benzoxazol-2-yl)-5-(2-spiro[fluorene-9,9'-xanthene]-3-ylphenyl)phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[3-(1,3-benzoxazol-2-yl)-5-(2-spiro[fluorene-9,9'-xanthene]-3-ylphenyl)phenyl]-1,3-benzoxazole is c1ccc2c(c1)Oc1ccccc1C21c2ccccc2-c2cc(-c3ccccc3-c3cc(-c4nc5ccccc5o4)cc(-c4nc5ccccc5o4)c3)ccc21.
What is the InChIKey of 2-[3-(1,3-benzoxazol-2-yl)-5-(2-spiro[fluorene-9,9'-xanthene]-3-ylphenyl)phenyl]-1,3-benzoxazole?
The InChIKey is BLRHREPNRUARTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H30N2O3/c1-2-14-36(32-27-33(49-52-43-19-7-11-23-47(43)55-49)29-34(28-32)50-53-44-20-8-12-24-48(44)56-50)35(13-1)31-25-26-40-38(30-31)37-15-3-4-16-39(37)51(40)41-17-5-9-21-45(41)54-46-22-10-6-18-42(46)51/h1-30H.
What are the key properties of 2-[3-(1,3-benzoxazol-2-yl)-5-(2-spiro[fluorene-9,9'-xanthene]-3-ylphenyl)phenyl]-1,3-benzoxazole?
2-[3-(1,3-benzoxazol-2-yl)-5-(2-spiro[fluorene-9,9'-xanthene]-3-ylphenyl)phenyl]-1,3-benzoxazole has a molecular weight of 718.81 g/mol, XLogP of 13.11, 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-(2-spiro[fluorene-9,9'-xanthene]-3-ylphenyl)phenyl]-1,3-benzoxazole is sourced from PubChem (CID 164783727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).