magnesium;benzene;2,6-di(propan-2-yl)aniline;N-[2,6-di(propan-2-yl)phenyl]-1-[4-(2-methyl-1-benzothiophen-3-yl)-1,3-thiazol-2-yl]methanimine;4-(2-methyl-1-benzothiophen-3-yl)-1,3-thiazole-2-carbaldehyde;N-[[4-(2-methyl-1-benzothiophen-3-yl)-1,3-thiazol-2-yl]-phenylmethyl]-2,6-di(propan-2-yl)aniline;bromide

C87H91BrMgN6OS6 — CID 159954384

IUPACmagnesium;benzene;2,6-di(propan-2-yl)aniline;N-[2,6-di(propan-2-yl)phenyl]-1-[4-(2-methyl-1-benzothiophen-3-yl)-1,3-thiazol-2-yl]methanimine;4-(2-methyl-1-benzothiophen-3-yl)-1,3-thiazole-2-carbaldehyde;N-[[4-(2-methyl-1-benzothiophen-3-yl)-1,3-thiazol-2-yl]-phenylmethyl]-2,6-di(propan-2-yl)aniline;bromide
SMILESCC(C)c1cccc(C(C)C)c1N.Cc1sc2ccccc2c1-c1csc(/C=N/c2c(C(C)C)cccc2C(C)C)n1.Cc1sc2ccccc2c1-c1csc(C(Nc2c(C(C)C)cccc2C(C)C)c2ccccc2)n1.Cc1sc2ccccc2c1-c1csc(C=O)n1.[Br-].[Mg+2].[c-]1ccccc1
InChIInChI=1S/C31H32N2S2.C25H26N2S2.C13H9NOS2.C12H19N.C6H5.BrH.Mg/c1-19(2)23-15-11-16-24(20(3)4)30(23)33-29(22-12-7-6-8-13-22)31-32-26(18-34-31)28-21(5)35-27-17-10-9-14-25(27)28;1-15(2)18-10-8-11-19(16(3)4)25(18)26-13-23-27-21(14-28-23)24-17(5)29-22-12-7-6-9-20(22)24;1-8-13(10-7-16-12(6-15)14-10)9-4-2-3-5-11(9)17-8;1-8(2)10-6-5-7-11(9(3)4)12(10)13;1-2-4-6-5-3-1;;/h6-20,29,33H,1-5H3;6-16H,1-5H3;2-7H,1H3;5-9H,13H2,1-4H3;1-5H;1H;/q;;;;-1;;+2/p-1/b;26-13+;;;;;
InChIKeyMZERYGYSOCTION-XYIFVIFRSA-M
MW1533.34 g/mol
LogP23.88
Rot. Bonds16

About magnesium;benzene;2,6-di(propan-2-yl)aniline;N-[2,6-di(propan-2-yl)phenyl]-1-[4-(2-methyl-1-benzothiophen-3-yl)-1,3-thiazol-2-yl]methanimine;4-(2-methyl-1-benzothiophen-3-yl)-1,3-thiazole-2-carbaldehyde;N-[[4-(2-methyl-1-benzothiophen-3-yl)-1,3-thiazol-2-yl]-phenylmethyl]-2,6-di(propan-2-yl)aniline;bromide

magnesium;benzene;2,6-di(propan-2-yl)aniline;N-[2,6-di(propan-2-yl)phenyl]-1-[4-(2-methyl-1-benzothiophen-3-yl)-1,3-thiazol-2-yl]methanimine;4-(2-methyl-1-benzothiophen-3-yl)-1,3-thiazole-2-carbaldehyde;N-[[4-(2-methyl-1-benzothiophen-3-yl)-1,3-thiazol-2-yl]-phenylmethyl]-2,6-di(propan-2-yl)aniline;bromide (PubChem CID 159954384) has the molecular formula C87H91BrMgN6OS6 and a molecular weight of 1533.34 g/mol. Its IUPAC name is magnesium;benzene;2,6-di(propan-2-yl)aniline;N-[2,6-di(propan-2-yl)phenyl]-1-[4-(2-methyl-1-benzothiophen-3-yl)-1,3-thiazol-2-yl]methanimine;4-(2-methyl-1-benzothiophen-3-yl)-1,3-thiazole-2-carbaldehyde;N-[[4-(2-methyl-1-benzothiophen-3-yl)-1,3-thiazol-2-yl]-phenylmethyl]-2,6-di(propan-2-yl)aniline;bromide.

Molecular Properties

Compound Namemagnesium;benzene;2,6-di(propan-2-yl)aniline;N-[2,6-di(propan-2-yl)phenyl]-1-[4-(2-methyl-1-benzothiophen-3-yl)-1,3-thiazol-2-yl]methanimine;4-(2-methyl-1-benzothiophen-3-yl)-1,3-thiazole-2-carbaldehyde;N-[[4-(2-methyl-1-benzothiophen-3-yl)-1,3-thiazol-2-yl]-phenylmethyl]-2,6-di(propan-2-yl)aniline;bromide
PubChem CID159954384
Molecular FormulaC87H91BrMgN6OS6
Molecular Weight1533.34 g/mol
Exact Mass1530.46
IUPAC Namemagnesium;benzene;2,6-di(propan-2-yl)aniline;N-[2,6-di(propan-2-yl)phenyl]-1-[4-(2-methyl-1-benzothiophen-3-yl)-1,3-thiazol-2-yl]methanimine;4-(2-methyl-1-benzothiophen-3-yl)-1,3-thiazole-2-carbaldehyde;N-[[4-(2-methyl-1-benzothiophen-3-yl)-1,3-thiazol-2-yl]-phenylmethyl]-2,6-di(propan-2-yl)aniline;bromide
SMILESCC(C)c1cccc(C(C)C)c1N.Cc1sc2ccccc2c1-c1csc(/C=N/c2c(C(C)C)cccc2C(C)C)n1.Cc1sc2ccccc2c1-c1csc(C(Nc2c(C(C)C)cccc2C(C)C)c2ccccc2)n1.Cc1sc2ccccc2c1-c1csc(C=O)n1.[Br-].[Mg+2].[c-]1ccccc1
InChIInChI=1S/C31H32N2S2.C25H26N2S2.C13H9NOS2.C12H19N.C6H5.BrH.Mg/c1-19(2)23-15-11-16-24(20(3)4)30(23)33-29(22-12-7-6-8-13-22)31-32-26(18-34-31)28-21(5)35-27-17-10-9-14-25(27)28;1-15(2)18-10-8-11-19(16(3)4)25(18)26-13-23-27-21(14-28-23)24-17(5)29-22-12-7-6-9-20(22)24;1-8-13(10-7-16-12(6-15)14-10)9-4-2-3-5-11(9)17-8;1-8(2)10-6-5-7-11(9(3)4)12(10)13;1-2-4-6-5-3-1;;/h6-20,29,33H,1-5H3;6-16H,1-5H3;2-7H,1H3;5-9H,13H2,1-4H3;1-5H;1H;/q;;;;-1;;+2/p-1/b;26-13+;;;;;
InChIKeyMZERYGYSOCTION-XYIFVIFRSA-M
XLogP23.88
TPSA106.15 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001533.34
LogP ≤ 523.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze magnesium;benzene;2,6-di(propan-2-yl)aniline;N-[2,6-di(propan-2-yl)phenyl]-1-[4-(2-methyl-1-benzothiophen-3-yl)-1,3-thiazol-2-yl]methanimine;4-(2-methyl-1-benzothiophen-3-yl)-1,3-thiazole-2-carbaldehyde;N-[[4-(2-methyl-1-benzothiophen-3-yl)-1,3-thiazol-2-yl]-phenylmethyl]-2,6-di(propan-2-yl)aniline;bromide with MolForge

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Frequently Asked Questions

What is the IUPAC name of magnesium;benzene;2,6-di(propan-2-yl)aniline;N-[2,6-di(propan-2-yl)phenyl]-1-[4-(2-methyl-1-benzothiophen-3-yl)-1,3-thiazol-2-yl]methanimine;4-(2-methyl-1-benzothiophen-3-yl)-1,3-thiazole-2-carbaldehyde;N-[[4-(2-methyl-1-benzothiophen-3-yl)-1,3-thiazol-2-yl]-phenylmethyl]-2,6-di(propan-2-yl)aniline;bromide?
The IUPAC name of magnesium;benzene;2,6-di(propan-2-yl)aniline;N-[2,6-di(propan-2-yl)phenyl]-1-[4-(2-methyl-1-benzothiophen-3-yl)-1,3-thiazol-2-yl]methanimine;4-(2-methyl-1-benzothiophen-3-yl)-1,3-thiazole-2-carbaldehyde;N-[[4-(2-methyl-1-benzothiophen-3-yl)-1,3-thiazol-2-yl]-phenylmethyl]-2,6-di(propan-2-yl)aniline;bromide (CID 159954384) is magnesium;benzene;2,6-di(propan-2-yl)aniline;N-[2,6-di(propan-2-yl)phenyl]-1-[4-(2-methyl-1-benzothiophen-3-yl)-1,3-thiazol-2-yl]methanimine;4-(2-methyl-1-benzothiophen-3-yl)-1,3-thiazole-2-carbaldehyde;N-[[4-(2-methyl-1-benzothiophen-3-yl)-1,3-thiazol-2-yl]-phenylmethyl]-2,6-di(propan-2-yl)aniline;bromide.
What is the SMILES notation for magnesium;benzene;2,6-di(propan-2-yl)aniline;N-[2,6-di(propan-2-yl)phenyl]-1-[4-(2-methyl-1-benzothiophen-3-yl)-1,3-thiazol-2-yl]methanimine;4-(2-methyl-1-benzothiophen-3-yl)-1,3-thiazole-2-carbaldehyde;N-[[4-(2-methyl-1-benzothiophen-3-yl)-1,3-thiazol-2-yl]-phenylmethyl]-2,6-di(propan-2-yl)aniline;bromide?
The canonical SMILES for magnesium;benzene;2,6-di(propan-2-yl)aniline;N-[2,6-di(propan-2-yl)phenyl]-1-[4-(2-methyl-1-benzothiophen-3-yl)-1,3-thiazol-2-yl]methanimine;4-(2-methyl-1-benzothiophen-3-yl)-1,3-thiazole-2-carbaldehyde;N-[[4-(2-methyl-1-benzothiophen-3-yl)-1,3-thiazol-2-yl]-phenylmethyl]-2,6-di(propan-2-yl)aniline;bromide is CC(C)c1cccc(C(C)C)c1N.Cc1sc2ccccc2c1-c1csc(/C=N/c2c(C(C)C)cccc2C(C)C)n1.Cc1sc2ccccc2c1-c1csc(C(Nc2c(C(C)C)cccc2C(C)C)c2ccccc2)n1.Cc1sc2ccccc2c1-c1csc(C=O)n1.[Br-].[Mg+2].[c-]1ccccc1.
What is the InChIKey of magnesium;benzene;2,6-di(propan-2-yl)aniline;N-[2,6-di(propan-2-yl)phenyl]-1-[4-(2-methyl-1-benzothiophen-3-yl)-1,3-thiazol-2-yl]methanimine;4-(2-methyl-1-benzothiophen-3-yl)-1,3-thiazole-2-carbaldehyde;N-[[4-(2-methyl-1-benzothiophen-3-yl)-1,3-thiazol-2-yl]-phenylmethyl]-2,6-di(propan-2-yl)aniline;bromide?
The InChIKey is MZERYGYSOCTION-XYIFVIFRSA-M. The full InChI is InChI=1S/C31H32N2S2.C25H26N2S2.C13H9NOS2.C12H19N.C6H5.BrH.Mg/c1-19(2)23-15-11-16-24(20(3)4)30(23)33-29(22-12-7-6-8-13-22)31-32-26(18-34-31)28-21(5)35-27-17-10-9-14-25(27)28;1-15(2)18-10-8-11-19(16(3)4)25(18)26-13-23-27-21(14-28-23)24-17(5)29-22-12-7-6-9-20(22)24;1-8-13(10-7-16-12(6-15)14-10)9-4-2-3-5-11(9)17-8;1-8(2)10-6-5-7-11(9(3)4)12(10)13;1-2-4-6-5-3-1;;/h6-20,29,33H,1-5H3;6-16H,1-5H3;2-7H,1H3;5-9H,13H2,1-4H3;1-5H;1H;/q;;;;-1;;+2/p-1/b;26-13+;;;;;.
What are the key properties of magnesium;benzene;2,6-di(propan-2-yl)aniline;N-[2,6-di(propan-2-yl)phenyl]-1-[4-(2-methyl-1-benzothiophen-3-yl)-1,3-thiazol-2-yl]methanimine;4-(2-methyl-1-benzothiophen-3-yl)-1,3-thiazole-2-carbaldehyde;N-[[4-(2-methyl-1-benzothiophen-3-yl)-1,3-thiazol-2-yl]-phenylmethyl]-2,6-di(propan-2-yl)aniline;bromide?
magnesium;benzene;2,6-di(propan-2-yl)aniline;N-[2,6-di(propan-2-yl)phenyl]-1-[4-(2-methyl-1-benzothiophen-3-yl)-1,3-thiazol-2-yl]methanimine;4-(2-methyl-1-benzothiophen-3-yl)-1,3-thiazole-2-carbaldehyde;N-[[4-(2-methyl-1-benzothiophen-3-yl)-1,3-thiazol-2-yl]-phenylmethyl]-2,6-di(propan-2-yl)aniline;bromide has a molecular weight of 1533.34 g/mol, XLogP of 23.88, 16 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;benzene;2,6-di(propan-2-yl)aniline;N-[2,6-di(propan-2-yl)phenyl]-1-[4-(2-methyl-1-benzothiophen-3-yl)-1,3-thiazol-2-yl]methanimine;4-(2-methyl-1-benzothiophen-3-yl)-1,3-thiazole-2-carbaldehyde;N-[[4-(2-methyl-1-benzothiophen-3-yl)-1,3-thiazol-2-yl]-phenylmethyl]-2,6-di(propan-2-yl)aniline;bromide is sourced from PubChem (CID 159954384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).