2-[3-(1,3-benzoxazol-2-yl)-5-[3-(9,9'-spirobi[fluorene]-2-yl)naphthalen-1-yl]phenyl]-1,3-benzoxazole

C55H32N2O2 — CID 164803864

IUPAC2-[3-(1,3-benzoxazol-2-yl)-5-[3-(9,9'-spirobi[fluorene]-2-yl)naphthalen-1-yl]phenyl]-1,3-benzoxazole
SMILESc1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2ccc(-c3cc(-c4cc(-c5nc6ccccc6o5)cc(-c5nc6ccccc6o5)c4)c4ccccc4c3)cc21
InChIInChI=1S/C55H32N2O2/c1-2-14-39-34(13-1)27-35(33-25-26-43-42-17-5-8-20-47(42)55(48(43)32-33)45-18-6-3-15-40(45)41-16-4-7-19-46(41)55)31-44(39)36-28-37(53-56-49-21-9-11-23-51(49)58-53)30-38(29-36)54-57-50-22-10-12-24-52(50)59-54/h1-32H
InChIKeyNRQWEGUCESALKT-UHFFFAOYSA-N
MW752.87 g/mol
LogP14.13
Rot. Bonds4

About 2-[3-(1,3-benzoxazol-2-yl)-5-[3-(9,9'-spirobi[fluorene]-2-yl)naphthalen-1-yl]phenyl]-1,3-benzoxazole

2-[3-(1,3-benzoxazol-2-yl)-5-[3-(9,9'-spirobi[fluorene]-2-yl)naphthalen-1-yl]phenyl]-1,3-benzoxazole (PubChem CID 164803864) has the molecular formula C55H32N2O2 and a molecular weight of 752.87 g/mol. Its IUPAC name is 2-[3-(1,3-benzoxazol-2-yl)-5-[3-(9,9'-spirobi[fluorene]-2-yl)naphthalen-1-yl]phenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name2-[3-(1,3-benzoxazol-2-yl)-5-[3-(9,9'-spirobi[fluorene]-2-yl)naphthalen-1-yl]phenyl]-1,3-benzoxazole
PubChem CID164803864
Molecular FormulaC55H32N2O2
Molecular Weight752.87 g/mol
Exact Mass752.25
IUPAC Name2-[3-(1,3-benzoxazol-2-yl)-5-[3-(9,9'-spirobi[fluorene]-2-yl)naphthalen-1-yl]phenyl]-1,3-benzoxazole
SMILESc1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2ccc(-c3cc(-c4cc(-c5nc6ccccc6o5)cc(-c5nc6ccccc6o5)c4)c4ccccc4c3)cc21
InChIInChI=1S/C55H32N2O2/c1-2-14-39-34(13-1)27-35(33-25-26-43-42-17-5-8-20-47(42)55(48(43)32-33)45-18-6-3-15-40(45)41-16-4-7-19-46(41)55)31-44(39)36-28-37(53-56-49-21-9-11-23-51(49)58-53)30-38(29-36)54-57-50-22-10-12-24-52(50)59-54/h1-32H
InChIKeyNRQWEGUCESALKT-UHFFFAOYSA-N
XLogP14.13
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.87
LogP ≤ 514.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(1,3-benzoxazol-2-yl)-5-[3-(9-methyl-9-phenylfluoren-2-yl)naphthalen-1-yl]phenyl]-1,3-benzoxazole
CID 164803867
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-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
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-benzoxazol-2-yl)-5-[3-(11,11-diphenylbenzo[a]fluoren-9-yl)phenyl]phenyl]-1,3-benzoxazole
CID 164803928
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-[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-(2-spiro[fluorene-9,9'-xanthene]-3-ylphenyl)phenyl]-1,3-benzoxazole
CID 164783727
2-[4-[3-[4-(1,3-benzoxazol-2-yl)phenyl]-5-[3-(11,11-dimethylbenzo[a]fluoren-9-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole;2-[4-[3-[4-(1,3-benzoxazol-2-yl)phenyl]-5-[3-(11,11-dimethylbenzo[b]fluoren-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole;2-[4-[3-[4-(1,3-benzoxazol-2-yl)phenyl]-5-[3-(9,9-dimethyl-7-phenylfluoren-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole;2-[4-[3-[4-(1,3-benzoxazol-2-yl)phenyl]-5-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]phenyl]phenyl]-1,3-benzoxazole
CID 165046135
2-[4-[3-[4-(1,3-benzoxazol-2-yl)naphthalen-1-yl]-5-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]naphthalen-1-yl]-1,3-benzoxazole
CID 164803943

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzoxazol-2-yl)-5-[3-(9,9'-spirobi[fluorene]-2-yl)naphthalen-1-yl]phenyl]-1,3-benzoxazole?
The IUPAC name of 2-[3-(1,3-benzoxazol-2-yl)-5-[3-(9,9'-spirobi[fluorene]-2-yl)naphthalen-1-yl]phenyl]-1,3-benzoxazole (CID 164803864) is 2-[3-(1,3-benzoxazol-2-yl)-5-[3-(9,9'-spirobi[fluorene]-2-yl)naphthalen-1-yl]phenyl]-1,3-benzoxazole.
What is the SMILES notation for 2-[3-(1,3-benzoxazol-2-yl)-5-[3-(9,9'-spirobi[fluorene]-2-yl)naphthalen-1-yl]phenyl]-1,3-benzoxazole?
The canonical SMILES for 2-[3-(1,3-benzoxazol-2-yl)-5-[3-(9,9'-spirobi[fluorene]-2-yl)naphthalen-1-yl]phenyl]-1,3-benzoxazole is c1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2ccc(-c3cc(-c4cc(-c5nc6ccccc6o5)cc(-c5nc6ccccc6o5)c4)c4ccccc4c3)cc21.
What is the InChIKey of 2-[3-(1,3-benzoxazol-2-yl)-5-[3-(9,9'-spirobi[fluorene]-2-yl)naphthalen-1-yl]phenyl]-1,3-benzoxazole?
The InChIKey is NRQWEGUCESALKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H32N2O2/c1-2-14-39-34(13-1)27-35(33-25-26-43-42-17-5-8-20-47(42)55(48(43)32-33)45-18-6-3-15-40(45)41-16-4-7-19-46(41)55)31-44(39)36-28-37(53-56-49-21-9-11-23-51(49)58-53)30-38(29-36)54-57-50-22-10-12-24-52(50)59-54/h1-32H.
What are the key properties of 2-[3-(1,3-benzoxazol-2-yl)-5-[3-(9,9'-spirobi[fluorene]-2-yl)naphthalen-1-yl]phenyl]-1,3-benzoxazole?
2-[3-(1,3-benzoxazol-2-yl)-5-[3-(9,9'-spirobi[fluorene]-2-yl)naphthalen-1-yl]phenyl]-1,3-benzoxazole has a molecular weight of 752.87 g/mol, XLogP of 14.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-benzoxazol-2-yl)-5-[3-(9,9'-spirobi[fluorene]-2-yl)naphthalen-1-yl]phenyl]-1,3-benzoxazole is sourced from PubChem (CID 164803864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).