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

C52H44BBrN2O6 — CID 158615286

IUPAC6-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
SMILESN#Cc1cccc(B(O)O)c1.O=C1CC2(CCc3ccccc3CC2)Oc2ccc(Br)cc21.[C-]#[N+]c1cccc(-c2ccc3c(c2)C(=O)CC2(CCc4ccccc4CC2)O3)c1
InChIInChI=1S/C26H21NO2.C19H17BrO2.C7H6BNO2/c1-27-22-8-4-7-20(15-22)21-9-10-25-23(16-21)24(28)17-26(29-25)13-11-18-5-2-3-6-19(18)12-14-26;20-15-5-6-18-16(11-15)17(21)12-19(22-18)9-7-13-3-1-2-4-14(13)8-10-19;9-5-6-2-1-3-7(4-6)8(10)11/h2-10,15-16H,11-14,17H2;1-6,11H,7-10,12H2;1-4,10-11H
InChIKeyHXHVQWMLXCEHMW-UHFFFAOYSA-N
MW883.65 g/mol
LogP10.16
Rot. Bonds2

About 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

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 (PubChem CID 158615286) has the molecular formula C52H44BBrN2O6 and a molecular weight of 883.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-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
PubChem CID158615286
Molecular FormulaC52H44BBrN2O6
Molecular Weight883.65 g/mol
Exact Mass882.25
IUPAC Name6-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
SMILESN#Cc1cccc(B(O)O)c1.O=C1CC2(CCc3ccccc3CC2)Oc2ccc(Br)cc21.[C-]#[N+]c1cccc(-c2ccc3c(c2)C(=O)CC2(CCc4ccccc4CC2)O3)c1
InChIInChI=1S/C26H21NO2.C19H17BrO2.C7H6BNO2/c1-27-22-8-4-7-20(15-22)21-9-10-25-23(16-21)24(28)17-26(29-25)13-11-18-5-2-3-6-19(18)12-14-26;20-15-5-6-18-16(11-15)17(21)12-19(22-18)9-7-13-3-1-2-4-14(13)8-10-19;9-5-6-2-1-3-7(4-6)8(10)11/h2-10,15-16H,11-14,17H2;1-6,11H,7-10,12H2;1-4,10-11H
InChIKeyHXHVQWMLXCEHMW-UHFFFAOYSA-N
XLogP10.16
TPSA121.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500883.65
LogP ≤ 510.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
[6'-(3-isocyanophenyl)spiro[2,4-dihydro-1H-naphthalene-3,2'-3H-chromene]-4'-ylidene]cyanamide
CID 58424513
6'-bromospiro[1,3-dihydroindene-2,2'-3H-chromene]-4'-one
CID 58423986
tert-butyl 6-(3-isocyanophenyl)-4-oxospiro[3H-chromene-2,3'-piperidine]-1'-carboxylate
CID 58423785
1'-benzoyl-6-bromospiro[3H-chromene-2,4'-piperidine]-4-one
CID 44770141
CID 158848245
CID 158848245
CID 159127621
CID 159127621
6'-(3-isocyanophenyl)spiro[2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene-8,2'-3H-chromene]-4'-one
CID 58423993
CID 158005234
CID 158005234
3-(4'-oxospiro[2,3,4,4a,5,6,7,8a-octahydro-1H-naphthalene-8,2'-3H-chromene]-6'-yl)benzonitrile
CID 67385677
CID 160847625
CID 160847625
6-bromo-4-oxo-N-phenylspiro[3H-chromene-2,4'-piperidine]-1'-carboxamide
CID 100760356

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is N#Cc1cccc(B(O)O)c1.O=C1CC2(CCc3ccccc3CC2)Oc2ccc(Br)cc21.[C-]#[N+]c1cccc(-c2ccc3c(c2)C(=O)CC2(CCc4ccccc4CC2)O3)c1.
What is the InChIKey of 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?
The InChIKey is HXHVQWMLXCEHMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21NO2.C19H17BrO2.C7H6BNO2/c1-27-22-8-4-7-20(15-22)21-9-10-25-23(16-21)24(28)17-26(29-25)13-11-18-5-2-3-6-19(18)12-14-26;20-15-5-6-18-16(11-15)17(21)12-19(22-18)9-7-13-3-1-2-4-14(13)8-10-19;9-5-6-2-1-3-7(4-6)8(10)11/h2-10,15-16H,11-14,17H2;1-6,11H,7-10,12H2;1-4,10-11H.
What are the key properties of 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?
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 has a molecular weight of 883.65 g/mol, XLogP of 10.16, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158615286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).