dimagnesium;benzene;cyclopropane;cyclopropyl-(1-phenylindazol-5-yl)methanone;cyclopropyl-phenyl-(1-phenylindazol-5-yl)methanol;1-phenylindazole-5-carbonitrile;dibromide

C63H53Br2Mg2N7O2 — CID 159560291

IUPACdimagnesium;benzene;cyclopropane;cyclopropyl-(1-phenylindazol-5-yl)methanone;cyclopropyl-phenyl-(1-phenylindazol-5-yl)methanol;1-phenylindazole-5-carbonitrile;dibromide
SMILESN#Cc1ccc2c(cnn2-c2ccccc2)c1.O=C(c1ccc2c(cnn2-c2ccccc2)c1)C1CC1.OC(c1ccccc1)(c1ccc2c(cnn2-c2ccccc2)c1)C1CC1.[Br-].[Br-].[CH-]1CC1.[Mg+2].[Mg+2].[c-]1ccccc1
InChIInChI=1S/C23H20N2O.C17H14N2O.C14H9N3.C6H5.C3H5.2BrH.2Mg/c26-23(19-11-12-19,18-7-3-1-4-8-18)20-13-14-22-17(15-20)16-24-25(22)21-9-5-2-6-10-21;20-17(12-6-7-12)13-8-9-16-14(10-13)11-18-19(16)15-4-2-1-3-5-15;15-9-11-6-7-14-12(8-11)10-16-17(14)13-4-2-1-3-5-13;1-2-4-6-5-3-1;1-2-3-1;;;;/h1-10,13-16,19,26H,11-12H2;1-5,8-12H,6-7H2;1-8,10H;1-5H;1H,2-3H2;2*1H;;/q;;;2*-1;;;2*+2/p-2
InChIKeyWJDZPSUJYYZMJO-UHFFFAOYSA-L
MW1148.58 g/mol
LogP6.90
Rot. Bonds8

About dimagnesium;benzene;cyclopropane;cyclopropyl-(1-phenylindazol-5-yl)methanone;cyclopropyl-phenyl-(1-phenylindazol-5-yl)methanol;1-phenylindazole-5-carbonitrile;dibromide

dimagnesium;benzene;cyclopropane;cyclopropyl-(1-phenylindazol-5-yl)methanone;cyclopropyl-phenyl-(1-phenylindazol-5-yl)methanol;1-phenylindazole-5-carbonitrile;dibromide (PubChem CID 159560291) has the molecular formula C63H53Br2Mg2N7O2 and a molecular weight of 1148.58 g/mol. Its IUPAC name is dimagnesium;benzene;cyclopropane;cyclopropyl-(1-phenylindazol-5-yl)methanone;cyclopropyl-phenyl-(1-phenylindazol-5-yl)methanol;1-phenylindazole-5-carbonitrile;dibromide.

Molecular Properties

Compound Namedimagnesium;benzene;cyclopropane;cyclopropyl-(1-phenylindazol-5-yl)methanone;cyclopropyl-phenyl-(1-phenylindazol-5-yl)methanol;1-phenylindazole-5-carbonitrile;dibromide
PubChem CID159560291
Molecular FormulaC63H53Br2Mg2N7O2
Molecular Weight1148.58 g/mol
Exact Mass1145.23
IUPAC Namedimagnesium;benzene;cyclopropane;cyclopropyl-(1-phenylindazol-5-yl)methanone;cyclopropyl-phenyl-(1-phenylindazol-5-yl)methanol;1-phenylindazole-5-carbonitrile;dibromide
SMILESN#Cc1ccc2c(cnn2-c2ccccc2)c1.O=C(c1ccc2c(cnn2-c2ccccc2)c1)C1CC1.OC(c1ccccc1)(c1ccc2c(cnn2-c2ccccc2)c1)C1CC1.[Br-].[Br-].[CH-]1CC1.[Mg+2].[Mg+2].[c-]1ccccc1
InChIInChI=1S/C23H20N2O.C17H14N2O.C14H9N3.C6H5.C3H5.2BrH.2Mg/c26-23(19-11-12-19,18-7-3-1-4-8-18)20-13-14-22-17(15-20)16-24-25(22)21-9-5-2-6-10-21;20-17(12-6-7-12)13-8-9-16-14(10-13)11-18-19(16)15-4-2-1-3-5-15;15-9-11-6-7-14-12(8-11)10-16-17(14)13-4-2-1-3-5-13;1-2-4-6-5-3-1;1-2-3-1;;;;/h1-10,13-16,19,26H,11-12H2;1-5,8-12H,6-7H2;1-8,10H;1-5H;1H,2-3H2;2*1H;;/q;;;2*-1;;;2*+2/p-2
InChIKeyWJDZPSUJYYZMJO-UHFFFAOYSA-L
XLogP6.90
TPSA114.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001148.58
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-Bromo-1-prop-2-enylpyrazole-3-carbonitrile;1-prop-2-enyl-4-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrazole-3-carbonitrile;2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanone
CID 158201991
Magnesium;benzene;oxolane;1-phenyl-5-[2-(trifluoromethyl)oxiran-2-yl]indazole;2,2,2-trifluoro-1-(1-phenylindazol-5-yl)ethanone;1,1,1-trifluoro-3-phenyl-2-(1-phenylindazol-5-yl)propan-2-ol;bromide
CID 159485010
Magnesium;benzene;bis(dichloromethane);1-(4-fluorophenyl)indazole-5-carbaldehyde;1-(4-fluorophenyl)indazole-5-carbonitrile;methane;oxolane;2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol;2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanone;2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-phenylethanol;bromide
CID 160059289
4-Bromo-1-prop-2-enylpyrazole-3-carbonitrile;4-bromo-1-prop-2-enyl-5-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]pyrazole-3-carbonitrile;2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanone
CID 161436893
Magnesium;benzene;bis(dichloromethane);methane;oxolane;1-phenylindazole-5-carbaldehyde;1-phenylindazole-5-carbonitrile;2,2,2-trifluoro-1-(1-phenylindazol-5-yl)ethanol;2,2,2-trifluoro-1-(1-phenylindazol-5-yl)ethanone;2,2,2-trifluoro-1-phenyl-1-(1-phenylindazol-5-yl)ethanol;bromide
CID 161660541
Sodium;aniline;2-anilino-1-cyclopropyl-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol;cyclopropyl-[1-(4-fluorophenyl)indazol-5-yl]methanone;5-(2-cyclopropyloxiran-2-yl)-1-(4-fluorophenyl)indazole;hydride
CID 159021415
1-(4-Methylphenyl)indazole-5-carbaldehyde;2-(4-methylphenyl)indazole-5-carbaldehyde;[1-(4-methylphenyl)indazol-5-yl]methanol;[2-(4-methylphenyl)indazol-5-yl]methanol
CID 159134158
Dimagnesium;benzene;cyclopropane;cyclopropyl-(1-phenylindol-5-yl)methanone;cyclopropyl-phenyl-(1-phenylindol-5-yl)methanol;1-phenylindole-5-carbonitrile;dibromide
CID 159564734
Magnesium;carbanide;1-phenyl-2-(1-phenylindazol-5-yl)ethanone;2-phenyl-1-(1-phenylindazol-5-yl)propan-2-ol;bromide
CID 162216987

Frequently Asked Questions

What is the IUPAC name of dimagnesium;benzene;cyclopropane;cyclopropyl-(1-phenylindazol-5-yl)methanone;cyclopropyl-phenyl-(1-phenylindazol-5-yl)methanol;1-phenylindazole-5-carbonitrile;dibromide?
The IUPAC name of dimagnesium;benzene;cyclopropane;cyclopropyl-(1-phenylindazol-5-yl)methanone;cyclopropyl-phenyl-(1-phenylindazol-5-yl)methanol;1-phenylindazole-5-carbonitrile;dibromide (CID 159560291) is dimagnesium;benzene;cyclopropane;cyclopropyl-(1-phenylindazol-5-yl)methanone;cyclopropyl-phenyl-(1-phenylindazol-5-yl)methanol;1-phenylindazole-5-carbonitrile;dibromide.
What is the SMILES notation for dimagnesium;benzene;cyclopropane;cyclopropyl-(1-phenylindazol-5-yl)methanone;cyclopropyl-phenyl-(1-phenylindazol-5-yl)methanol;1-phenylindazole-5-carbonitrile;dibromide?
The canonical SMILES for dimagnesium;benzene;cyclopropane;cyclopropyl-(1-phenylindazol-5-yl)methanone;cyclopropyl-phenyl-(1-phenylindazol-5-yl)methanol;1-phenylindazole-5-carbonitrile;dibromide is N#Cc1ccc2c(cnn2-c2ccccc2)c1.O=C(c1ccc2c(cnn2-c2ccccc2)c1)C1CC1.OC(c1ccccc1)(c1ccc2c(cnn2-c2ccccc2)c1)C1CC1.[Br-].[Br-].[CH-]1CC1.[Mg+2].[Mg+2].[c-]1ccccc1.
What is the InChIKey of dimagnesium;benzene;cyclopropane;cyclopropyl-(1-phenylindazol-5-yl)methanone;cyclopropyl-phenyl-(1-phenylindazol-5-yl)methanol;1-phenylindazole-5-carbonitrile;dibromide?
The InChIKey is WJDZPSUJYYZMJO-UHFFFAOYSA-L. The full InChI is InChI=1S/C23H20N2O.C17H14N2O.C14H9N3.C6H5.C3H5.2BrH.2Mg/c26-23(19-11-12-19,18-7-3-1-4-8-18)20-13-14-22-17(15-20)16-24-25(22)21-9-5-2-6-10-21;20-17(12-6-7-12)13-8-9-16-14(10-13)11-18-19(16)15-4-2-1-3-5-15;15-9-11-6-7-14-12(8-11)10-16-17(14)13-4-2-1-3-5-13;1-2-4-6-5-3-1;1-2-3-1;;;;/h1-10,13-16,19,26H,11-12H2;1-5,8-12H,6-7H2;1-8,10H;1-5H;1H,2-3H2;2*1H;;/q;;;2*-1;;;2*+2/p-2.
What are the key properties of dimagnesium;benzene;cyclopropane;cyclopropyl-(1-phenylindazol-5-yl)methanone;cyclopropyl-phenyl-(1-phenylindazol-5-yl)methanol;1-phenylindazole-5-carbonitrile;dibromide?
dimagnesium;benzene;cyclopropane;cyclopropyl-(1-phenylindazol-5-yl)methanone;cyclopropyl-phenyl-(1-phenylindazol-5-yl)methanol;1-phenylindazole-5-carbonitrile;dibromide has a molecular weight of 1148.58 g/mol, XLogP of 6.90, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimagnesium;benzene;cyclopropane;cyclopropyl-(1-phenylindazol-5-yl)methanone;cyclopropyl-phenyl-(1-phenylindazol-5-yl)methanol;1-phenylindazole-5-carbonitrile;dibromide is sourced from PubChem (CID 159560291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).