6'-bromo-8-fluorospiro[2,4-dihydro-1H-naphthalene-3,2'-3H-indene]-1'-one;8-fluoro-6'-(3-isocyanophenyl)spiro[2,4-dihydro-1H-naphthalene-3,2'-3H-indene]-1'-one;(3-isocyanophenyl)boronic acid

C50H38BBrF2N2O4 — CID 157114385

IUPAC6'-bromo-8-fluorospiro[2,4-dihydro-1H-naphthalene-3,2'-3H-indene]-1'-one;8-fluoro-6'-(3-isocyanophenyl)spiro[2,4-dihydro-1H-naphthalene-3,2'-3H-indene]-1'-one;(3-isocyanophenyl)boronic acid
SMILESO=C1c2cc(Br)ccc2CC12CCc1c(F)cccc1C2.[C-]#[N+]c1cccc(-c2ccc3c(c2)C(=O)C2(CCc4c(F)cccc4C2)C3)c1.[C-]#[N+]c1cccc(B(O)O)c1
InChIInChI=1S/C25H18FNO.C18H14BrFO.C7H6BNO2/c1-27-20-6-2-4-16(12-20)17-8-9-19-15-25(24(28)22(19)13-17)11-10-21-18(14-25)5-3-7-23(21)26;19-13-5-4-12-10-18(17(21)15(12)8-13)7-6-14-11(9-18)2-1-3-16(14)20;1-9-7-4-2-3-6(5-7)8(10)11/h2-9,12-13H,10-11,14-15H2;1-5,8H,6-7,9-10H2;2-5,10-11H
InChIKeyAHFMLMSKQUBLBH-UHFFFAOYSA-N
MW859.58 g/mol
LogP10.38
Rot. Bonds2

About 6'-bromo-8-fluorospiro[2,4-dihydro-1H-naphthalene-3,2'-3H-indene]-1'-one;8-fluoro-6'-(3-isocyanophenyl)spiro[2,4-dihydro-1H-naphthalene-3,2'-3H-indene]-1'-one;(3-isocyanophenyl)boronic acid

6'-bromo-8-fluorospiro[2,4-dihydro-1H-naphthalene-3,2'-3H-indene]-1'-one;8-fluoro-6'-(3-isocyanophenyl)spiro[2,4-dihydro-1H-naphthalene-3,2'-3H-indene]-1'-one;(3-isocyanophenyl)boronic acid (PubChem CID 157114385) has the molecular formula C50H38BBrF2N2O4 and a molecular weight of 859.58 g/mol. Its IUPAC name is 6'-bromo-8-fluorospiro[2,4-dihydro-1H-naphthalene-3,2'-3H-indene]-1'-one;8-fluoro-6'-(3-isocyanophenyl)spiro[2,4-dihydro-1H-naphthalene-3,2'-3H-indene]-1'-one;(3-isocyanophenyl)boronic acid.

Molecular Properties

Compound Name6'-bromo-8-fluorospiro[2,4-dihydro-1H-naphthalene-3,2'-3H-indene]-1'-one;8-fluoro-6'-(3-isocyanophenyl)spiro[2,4-dihydro-1H-naphthalene-3,2'-3H-indene]-1'-one;(3-isocyanophenyl)boronic acid
PubChem CID157114385
Molecular FormulaC50H38BBrF2N2O4
Molecular Weight859.58 g/mol
Exact Mass858.21
IUPAC Name6'-bromo-8-fluorospiro[2,4-dihydro-1H-naphthalene-3,2'-3H-indene]-1'-one;8-fluoro-6'-(3-isocyanophenyl)spiro[2,4-dihydro-1H-naphthalene-3,2'-3H-indene]-1'-one;(3-isocyanophenyl)boronic acid
SMILESO=C1c2cc(Br)ccc2CC12CCc1c(F)cccc1C2.[C-]#[N+]c1cccc(-c2ccc3c(c2)C(=O)C2(CCc4c(F)cccc4C2)C3)c1.[C-]#[N+]c1cccc(B(O)O)c1
InChIInChI=1S/C25H18FNO.C18H14BrFO.C7H6BNO2/c1-27-20-6-2-4-16(12-20)17-8-9-19-15-25(24(28)22(19)13-17)11-10-21-18(14-25)5-3-7-23(21)26;19-13-5-4-12-10-18(17(21)15(12)8-13)7-6-14-11(9-18)2-1-3-16(14)20;1-9-7-4-2-3-6(5-7)8(10)11/h2-9,12-13H,10-11,14-15H2;1-5,8H,6-7,9-10H2;2-5,10-11H
InChIKeyAHFMLMSKQUBLBH-UHFFFAOYSA-N
XLogP10.38
TPSA83.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.58
LogP ≤ 510.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 6'-bromo-8-fluorospiro[2,4-dihydro-1H-naphthalene-3,2'-3H-indene]-1'-one;8-fluoro-6'-(3-isocyanophenyl)spiro[2,4-dihydro-1H-naphthalene-3,2'-3H-indene]-1'-one;(3-isocyanophenyl)boronic acid with MolForge

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Related Compounds

6-bromospiro[3H-chromene-2,7'-5,6,8,9-tetrahydrobenzo[7]annulene]-4-one;(3-cyanophenyl)boronic acid;6-(3-isocyanophenyl)spiro[3H-chromene-2,7'-5,6,8,9-tetrahydrobenzo[7]annulene]-4-one
CID 158615286
6-(3-isocyanophenyl)spiro[3H-indene-2,4'-oxane]-1-one
CID 58198220
6'-bromospiro[2,4-dihydro-1H-naphthalene-3,2'-3H-indene]-1'-one
CID 58197583
6'-phenylspiro[2,4-dihydro-1H-naphthalene-3,2'-3H-indene]-1'-one
CID 91601711
6-bromospiro[3H-indene-2,4'-cyclohexane]-1,1'-dione
CID 58197205
CID 159127621
CID 159127621
(E)-N-chloro-6'-(3-isocyanophenyl)spiro[3,5-dihydro-2H-1-benzoxepine-4,2'-3H-indene]-1'-imine
CID 140647213
CID 172940900
CID 172940900
CID 160847625
CID 160847625
6-bromo-2'-methylspiro[3H-indene-2,4'-cyclohexane]-1,1'-dione
CID 71727953
(2S,2'S)-6-bromo-2'-ethylspiro[3H-indene-2,4'-cyclohexane]-1,1'-dione
CID 121276859
2'-amino-6-bromo-2-(3-methoxyphenyl)-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;2'-amino-6-(3-isocyanophenyl)-2-(3-methoxyphenyl)-3'-methylspiro[2,3-dihydrochromene-4,5'-imidazole]-4'-one;(3-isocyanophenyl)boronic acid
CID 160924595

Frequently Asked Questions

What is the IUPAC name of 6'-bromo-8-fluorospiro[2,4-dihydro-1H-naphthalene-3,2'-3H-indene]-1'-one;8-fluoro-6'-(3-isocyanophenyl)spiro[2,4-dihydro-1H-naphthalene-3,2'-3H-indene]-1'-one;(3-isocyanophenyl)boronic acid?
The IUPAC name of 6'-bromo-8-fluorospiro[2,4-dihydro-1H-naphthalene-3,2'-3H-indene]-1'-one;8-fluoro-6'-(3-isocyanophenyl)spiro[2,4-dihydro-1H-naphthalene-3,2'-3H-indene]-1'-one;(3-isocyanophenyl)boronic acid (CID 157114385) is 6'-bromo-8-fluorospiro[2,4-dihydro-1H-naphthalene-3,2'-3H-indene]-1'-one;8-fluoro-6'-(3-isocyanophenyl)spiro[2,4-dihydro-1H-naphthalene-3,2'-3H-indene]-1'-one;(3-isocyanophenyl)boronic acid.
What is the SMILES notation for 6'-bromo-8-fluorospiro[2,4-dihydro-1H-naphthalene-3,2'-3H-indene]-1'-one;8-fluoro-6'-(3-isocyanophenyl)spiro[2,4-dihydro-1H-naphthalene-3,2'-3H-indene]-1'-one;(3-isocyanophenyl)boronic acid?
The canonical SMILES for 6'-bromo-8-fluorospiro[2,4-dihydro-1H-naphthalene-3,2'-3H-indene]-1'-one;8-fluoro-6'-(3-isocyanophenyl)spiro[2,4-dihydro-1H-naphthalene-3,2'-3H-indene]-1'-one;(3-isocyanophenyl)boronic acid is O=C1c2cc(Br)ccc2CC12CCc1c(F)cccc1C2.[C-]#[N+]c1cccc(-c2ccc3c(c2)C(=O)C2(CCc4c(F)cccc4C2)C3)c1.[C-]#[N+]c1cccc(B(O)O)c1.
What is the InChIKey of 6'-bromo-8-fluorospiro[2,4-dihydro-1H-naphthalene-3,2'-3H-indene]-1'-one;8-fluoro-6'-(3-isocyanophenyl)spiro[2,4-dihydro-1H-naphthalene-3,2'-3H-indene]-1'-one;(3-isocyanophenyl)boronic acid?
The InChIKey is AHFMLMSKQUBLBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18FNO.C18H14BrFO.C7H6BNO2/c1-27-20-6-2-4-16(12-20)17-8-9-19-15-25(24(28)22(19)13-17)11-10-21-18(14-25)5-3-7-23(21)26;19-13-5-4-12-10-18(17(21)15(12)8-13)7-6-14-11(9-18)2-1-3-16(14)20;1-9-7-4-2-3-6(5-7)8(10)11/h2-9,12-13H,10-11,14-15H2;1-5,8H,6-7,9-10H2;2-5,10-11H.
What are the key properties of 6'-bromo-8-fluorospiro[2,4-dihydro-1H-naphthalene-3,2'-3H-indene]-1'-one;8-fluoro-6'-(3-isocyanophenyl)spiro[2,4-dihydro-1H-naphthalene-3,2'-3H-indene]-1'-one;(3-isocyanophenyl)boronic acid?
6'-bromo-8-fluorospiro[2,4-dihydro-1H-naphthalene-3,2'-3H-indene]-1'-one;8-fluoro-6'-(3-isocyanophenyl)spiro[2,4-dihydro-1H-naphthalene-3,2'-3H-indene]-1'-one;(3-isocyanophenyl)boronic acid has a molecular weight of 859.58 g/mol, XLogP of 10.38, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6'-bromo-8-fluorospiro[2,4-dihydro-1H-naphthalene-3,2'-3H-indene]-1'-one;8-fluoro-6'-(3-isocyanophenyl)spiro[2,4-dihydro-1H-naphthalene-3,2'-3H-indene]-1'-one;(3-isocyanophenyl)boronic acid is sourced from PubChem (CID 157114385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).