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

C66H56Br2Mg2N4O2 — CID 159564734

IUPACdimagnesium;benzene;cyclopropane;cyclopropyl-(1-phenylindol-5-yl)methanone;cyclopropyl-phenyl-(1-phenylindol-5-yl)methanol;1-phenylindole-5-carbonitrile;dibromide
SMILESN#Cc1ccc2c(ccn2-c2ccccc2)c1.O=C(c1ccc2c(ccn2-c2ccccc2)c1)C1CC1.OC(c1ccccc1)(c1ccc2c(ccn2-c2ccccc2)c1)C1CC1.[Br-].[Br-].[CH-]1CC1.[Mg+2].[Mg+2].[c-]1ccccc1
InChIInChI=1S/C24H21NO.C18H15NO.C15H10N2.C6H5.C3H5.2BrH.2Mg/c26-24(20-11-12-20,19-7-3-1-4-8-19)21-13-14-23-18(17-21)15-16-25(23)22-9-5-2-6-10-22;20-18(13-6-7-13)15-8-9-17-14(12-15)10-11-19(17)16-4-2-1-3-5-16;16-11-12-6-7-15-13(10-12)8-9-17(15)14-4-2-1-3-5-14;1-2-4-6-5-3-1;1-2-3-1;;;;/h1-10,13-17,20,26H,11-12H2;1-5,8-13H,6-7H2;1-10H;1-5H;1H,2-3H2;2*1H;;/q;;;2*-1;;;2*+2/p-2
InChIKeyZAJQTGINKNJFJL-UHFFFAOYSA-L
MW1145.62 g/mol
LogP8.72
Rot. Bonds8

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

dimagnesium;benzene;cyclopropane;cyclopropyl-(1-phenylindol-5-yl)methanone;cyclopropyl-phenyl-(1-phenylindol-5-yl)methanol;1-phenylindole-5-carbonitrile;dibromide (PubChem CID 159564734) has the molecular formula C66H56Br2Mg2N4O2 and a molecular weight of 1145.62 g/mol. Its IUPAC name is dimagnesium;benzene;cyclopropane;cyclopropyl-(1-phenylindol-5-yl)methanone;cyclopropyl-phenyl-(1-phenylindol-5-yl)methanol;1-phenylindole-5-carbonitrile;dibromide.

Molecular Properties

Compound Namedimagnesium;benzene;cyclopropane;cyclopropyl-(1-phenylindol-5-yl)methanone;cyclopropyl-phenyl-(1-phenylindol-5-yl)methanol;1-phenylindole-5-carbonitrile;dibromide
PubChem CID159564734
Molecular FormulaC66H56Br2Mg2N4O2
Molecular Weight1145.62 g/mol
Exact Mass1142.25
IUPAC Namedimagnesium;benzene;cyclopropane;cyclopropyl-(1-phenylindol-5-yl)methanone;cyclopropyl-phenyl-(1-phenylindol-5-yl)methanol;1-phenylindole-5-carbonitrile;dibromide
SMILESN#Cc1ccc2c(ccn2-c2ccccc2)c1.O=C(c1ccc2c(ccn2-c2ccccc2)c1)C1CC1.OC(c1ccccc1)(c1ccc2c(ccn2-c2ccccc2)c1)C1CC1.[Br-].[Br-].[CH-]1CC1.[Mg+2].[Mg+2].[c-]1ccccc1
InChIInChI=1S/C24H21NO.C18H15NO.C15H10N2.C6H5.C3H5.2BrH.2Mg/c26-24(20-11-12-20,19-7-3-1-4-8-19)21-13-14-23-18(17-21)15-16-25(23)22-9-5-2-6-10-22;20-18(13-6-7-13)15-8-9-17-14(12-15)10-11-19(17)16-4-2-1-3-5-16;16-11-12-6-7-15-13(10-12)8-9-17(15)14-4-2-1-3-5-14;1-2-4-6-5-3-1;1-2-3-1;;;;/h1-10,13-17,20,26H,11-12H2;1-5,8-13H,6-7H2;1-10H;1-5H;1H,2-3H2;2*1H;;/q;;;2*-1;;;2*+2/p-2
InChIKeyZAJQTGINKNJFJL-UHFFFAOYSA-L
XLogP8.72
TPSA75.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001145.62
LogP ≤ 58.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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5-Cyclopropyl-2-[[3-methyl-1-(2-methylpropyl)indol-5-yl]methyl]pyridine-3-carboxylic acid;1-[5-cyclopropyl-2-[[3-methyl-1-(2-methylpropyl)indol-5-yl]methyl]-3-pyridinyl]ethanone
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Frequently Asked Questions

What is the IUPAC name of dimagnesium;benzene;cyclopropane;cyclopropyl-(1-phenylindol-5-yl)methanone;cyclopropyl-phenyl-(1-phenylindol-5-yl)methanol;1-phenylindole-5-carbonitrile;dibromide?
The IUPAC name of dimagnesium;benzene;cyclopropane;cyclopropyl-(1-phenylindol-5-yl)methanone;cyclopropyl-phenyl-(1-phenylindol-5-yl)methanol;1-phenylindole-5-carbonitrile;dibromide (CID 159564734) is dimagnesium;benzene;cyclopropane;cyclopropyl-(1-phenylindol-5-yl)methanone;cyclopropyl-phenyl-(1-phenylindol-5-yl)methanol;1-phenylindole-5-carbonitrile;dibromide.
What is the SMILES notation for dimagnesium;benzene;cyclopropane;cyclopropyl-(1-phenylindol-5-yl)methanone;cyclopropyl-phenyl-(1-phenylindol-5-yl)methanol;1-phenylindole-5-carbonitrile;dibromide?
The canonical SMILES for dimagnesium;benzene;cyclopropane;cyclopropyl-(1-phenylindol-5-yl)methanone;cyclopropyl-phenyl-(1-phenylindol-5-yl)methanol;1-phenylindole-5-carbonitrile;dibromide is N#Cc1ccc2c(ccn2-c2ccccc2)c1.O=C(c1ccc2c(ccn2-c2ccccc2)c1)C1CC1.OC(c1ccccc1)(c1ccc2c(ccn2-c2ccccc2)c1)C1CC1.[Br-].[Br-].[CH-]1CC1.[Mg+2].[Mg+2].[c-]1ccccc1.
What is the InChIKey of dimagnesium;benzene;cyclopropane;cyclopropyl-(1-phenylindol-5-yl)methanone;cyclopropyl-phenyl-(1-phenylindol-5-yl)methanol;1-phenylindole-5-carbonitrile;dibromide?
The InChIKey is ZAJQTGINKNJFJL-UHFFFAOYSA-L. The full InChI is InChI=1S/C24H21NO.C18H15NO.C15H10N2.C6H5.C3H5.2BrH.2Mg/c26-24(20-11-12-20,19-7-3-1-4-8-19)21-13-14-23-18(17-21)15-16-25(23)22-9-5-2-6-10-22;20-18(13-6-7-13)15-8-9-17-14(12-15)10-11-19(17)16-4-2-1-3-5-16;16-11-12-6-7-15-13(10-12)8-9-17(15)14-4-2-1-3-5-14;1-2-4-6-5-3-1;1-2-3-1;;;;/h1-10,13-17,20,26H,11-12H2;1-5,8-13H,6-7H2;1-10H;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-phenylindol-5-yl)methanone;cyclopropyl-phenyl-(1-phenylindol-5-yl)methanol;1-phenylindole-5-carbonitrile;dibromide?
dimagnesium;benzene;cyclopropane;cyclopropyl-(1-phenylindol-5-yl)methanone;cyclopropyl-phenyl-(1-phenylindol-5-yl)methanol;1-phenylindole-5-carbonitrile;dibromide has a molecular weight of 1145.62 g/mol, XLogP of 8.72, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimagnesium;benzene;cyclopropane;cyclopropyl-(1-phenylindol-5-yl)methanone;cyclopropyl-phenyl-(1-phenylindol-5-yl)methanol;1-phenylindole-5-carbonitrile;dibromide is sourced from PubChem (CID 159564734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).