magnesium;carbanide;12,12-dimethyl-7-phenylbenzo[a]acridine-3-carbaldehyde;1-(12,12-dimethyl-7-phenylbenzo[a]acridin-3-yl)ethanol;1-(12,12-dimethyl-7-phenylbenzo[a]acridin-3-yl)ethanone;dioxomanganese;bromide

C81H72BrMgMnN3O5 — CID 157175563

IUPACmagnesium;carbanide;12,12-dimethyl-7-phenylbenzo[a]acridine-3-carbaldehyde;1-(12,12-dimethyl-7-phenylbenzo[a]acridin-3-yl)ethanol;1-(12,12-dimethyl-7-phenylbenzo[a]acridin-3-yl)ethanone;dioxomanganese;bromide
SMILESCC(=O)c1ccc2c3c(ccc2c1)N(c1ccccc1)c1ccccc1C3(C)C.CC(O)c1ccc2c3c(ccc2c1)N(c1ccccc1)c1ccccc1C3(C)C.CC1(C)c2ccccc2N(c2ccccc2)c2ccc3cc(C=O)ccc3c21.O=[Mn]=O.[Br-].[CH3-].[Mg+2]
InChIInChI=1S/C27H25NO.C27H23NO.C26H21NO.CH3.BrH.Mg.Mn.2O/c2*1-18(29)19-13-15-22-20(17-19)14-16-25-26(22)27(2,3)23-11-7-8-12-24(23)28(25)21-9-5-4-6-10-21;1-26(2)22-10-6-7-11-23(22)27(20-8-4-3-5-9-20)24-15-13-19-16-18(17-28)12-14-21(19)25(24)26;;;;;;/h4-18,29H,1-3H3;4-17H,1-3H3;3-17H,1-2H3;1H3;1H;;;;/q;;;-1;;+2;;;/p-1
InChIKeyHXNJQGFHSALSCF-UHFFFAOYSA-M
MW1326.63 g/mol
LogP17.75
Rot. Bonds6

About magnesium;carbanide;12,12-dimethyl-7-phenylbenzo[a]acridine-3-carbaldehyde;1-(12,12-dimethyl-7-phenylbenzo[a]acridin-3-yl)ethanol;1-(12,12-dimethyl-7-phenylbenzo[a]acridin-3-yl)ethanone;dioxomanganese;bromide

magnesium;carbanide;12,12-dimethyl-7-phenylbenzo[a]acridine-3-carbaldehyde;1-(12,12-dimethyl-7-phenylbenzo[a]acridin-3-yl)ethanol;1-(12,12-dimethyl-7-phenylbenzo[a]acridin-3-yl)ethanone;dioxomanganese;bromide (PubChem CID 157175563) has the molecular formula C81H72BrMgMnN3O5 and a molecular weight of 1326.63 g/mol. Its IUPAC name is magnesium;carbanide;12,12-dimethyl-7-phenylbenzo[a]acridine-3-carbaldehyde;1-(12,12-dimethyl-7-phenylbenzo[a]acridin-3-yl)ethanol;1-(12,12-dimethyl-7-phenylbenzo[a]acridin-3-yl)ethanone;dioxomanganese;bromide.

Molecular Properties

Compound Namemagnesium;carbanide;12,12-dimethyl-7-phenylbenzo[a]acridine-3-carbaldehyde;1-(12,12-dimethyl-7-phenylbenzo[a]acridin-3-yl)ethanol;1-(12,12-dimethyl-7-phenylbenzo[a]acridin-3-yl)ethanone;dioxomanganese;bromide
PubChem CID157175563
Molecular FormulaC81H72BrMgMnN3O5
Molecular Weight1326.63 g/mol
Exact Mass1324.39
IUPAC Namemagnesium;carbanide;12,12-dimethyl-7-phenylbenzo[a]acridine-3-carbaldehyde;1-(12,12-dimethyl-7-phenylbenzo[a]acridin-3-yl)ethanol;1-(12,12-dimethyl-7-phenylbenzo[a]acridin-3-yl)ethanone;dioxomanganese;bromide
SMILESCC(=O)c1ccc2c3c(ccc2c1)N(c1ccccc1)c1ccccc1C3(C)C.CC(O)c1ccc2c3c(ccc2c1)N(c1ccccc1)c1ccccc1C3(C)C.CC1(C)c2ccccc2N(c2ccccc2)c2ccc3cc(C=O)ccc3c21.O=[Mn]=O.[Br-].[CH3-].[Mg+2]
InChIInChI=1S/C27H25NO.C27H23NO.C26H21NO.CH3.BrH.Mg.Mn.2O/c2*1-18(29)19-13-15-22-20(17-19)14-16-25-26(22)27(2,3)23-11-7-8-12-24(23)28(25)21-9-5-4-6-10-21;1-26(2)22-10-6-7-11-23(22)27(20-8-4-3-5-9-20)24-15-13-19-16-18(17-28)12-14-21(19)25(24)26;;;;;;/h4-18,29H,1-3H3;4-17H,1-3H3;3-17H,1-2H3;1H3;1H;;;;/q;;;-1;;+2;;;/p-1
InChIKeyHXNJQGFHSALSCF-UHFFFAOYSA-M
XLogP17.75
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001326.63
LogP ≤ 517.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze magnesium;carbanide;12,12-dimethyl-7-phenylbenzo[a]acridine-3-carbaldehyde;1-(12,12-dimethyl-7-phenylbenzo[a]acridin-3-yl)ethanol;1-(12,12-dimethyl-7-phenylbenzo[a]acridin-3-yl)ethanone;dioxomanganese;bromide with MolForge

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Frequently Asked Questions

What is the IUPAC name of magnesium;carbanide;12,12-dimethyl-7-phenylbenzo[a]acridine-3-carbaldehyde;1-(12,12-dimethyl-7-phenylbenzo[a]acridin-3-yl)ethanol;1-(12,12-dimethyl-7-phenylbenzo[a]acridin-3-yl)ethanone;dioxomanganese;bromide?
The IUPAC name of magnesium;carbanide;12,12-dimethyl-7-phenylbenzo[a]acridine-3-carbaldehyde;1-(12,12-dimethyl-7-phenylbenzo[a]acridin-3-yl)ethanol;1-(12,12-dimethyl-7-phenylbenzo[a]acridin-3-yl)ethanone;dioxomanganese;bromide (CID 157175563) is magnesium;carbanide;12,12-dimethyl-7-phenylbenzo[a]acridine-3-carbaldehyde;1-(12,12-dimethyl-7-phenylbenzo[a]acridin-3-yl)ethanol;1-(12,12-dimethyl-7-phenylbenzo[a]acridin-3-yl)ethanone;dioxomanganese;bromide.
What is the SMILES notation for magnesium;carbanide;12,12-dimethyl-7-phenylbenzo[a]acridine-3-carbaldehyde;1-(12,12-dimethyl-7-phenylbenzo[a]acridin-3-yl)ethanol;1-(12,12-dimethyl-7-phenylbenzo[a]acridin-3-yl)ethanone;dioxomanganese;bromide?
The canonical SMILES for magnesium;carbanide;12,12-dimethyl-7-phenylbenzo[a]acridine-3-carbaldehyde;1-(12,12-dimethyl-7-phenylbenzo[a]acridin-3-yl)ethanol;1-(12,12-dimethyl-7-phenylbenzo[a]acridin-3-yl)ethanone;dioxomanganese;bromide is CC(=O)c1ccc2c3c(ccc2c1)N(c1ccccc1)c1ccccc1C3(C)C.CC(O)c1ccc2c3c(ccc2c1)N(c1ccccc1)c1ccccc1C3(C)C.CC1(C)c2ccccc2N(c2ccccc2)c2ccc3cc(C=O)ccc3c21.O=[Mn]=O.[Br-].[CH3-].[Mg+2].
What is the InChIKey of magnesium;carbanide;12,12-dimethyl-7-phenylbenzo[a]acridine-3-carbaldehyde;1-(12,12-dimethyl-7-phenylbenzo[a]acridin-3-yl)ethanol;1-(12,12-dimethyl-7-phenylbenzo[a]acridin-3-yl)ethanone;dioxomanganese;bromide?
The InChIKey is HXNJQGFHSALSCF-UHFFFAOYSA-M. The full InChI is InChI=1S/C27H25NO.C27H23NO.C26H21NO.CH3.BrH.Mg.Mn.2O/c2*1-18(29)19-13-15-22-20(17-19)14-16-25-26(22)27(2,3)23-11-7-8-12-24(23)28(25)21-9-5-4-6-10-21;1-26(2)22-10-6-7-11-23(22)27(20-8-4-3-5-9-20)24-15-13-19-16-18(17-28)12-14-21(19)25(24)26;;;;;;/h4-18,29H,1-3H3;4-17H,1-3H3;3-17H,1-2H3;1H3;1H;;;;/q;;;-1;;+2;;;/p-1.
What are the key properties of magnesium;carbanide;12,12-dimethyl-7-phenylbenzo[a]acridine-3-carbaldehyde;1-(12,12-dimethyl-7-phenylbenzo[a]acridin-3-yl)ethanol;1-(12,12-dimethyl-7-phenylbenzo[a]acridin-3-yl)ethanone;dioxomanganese;bromide?
magnesium;carbanide;12,12-dimethyl-7-phenylbenzo[a]acridine-3-carbaldehyde;1-(12,12-dimethyl-7-phenylbenzo[a]acridin-3-yl)ethanol;1-(12,12-dimethyl-7-phenylbenzo[a]acridin-3-yl)ethanone;dioxomanganese;bromide has a molecular weight of 1326.63 g/mol, XLogP of 17.75, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;carbanide;12,12-dimethyl-7-phenylbenzo[a]acridine-3-carbaldehyde;1-(12,12-dimethyl-7-phenylbenzo[a]acridin-3-yl)ethanol;1-(12,12-dimethyl-7-phenylbenzo[a]acridin-3-yl)ethanone;dioxomanganese;bromide is sourced from PubChem (CID 157175563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).