magnesium;5-bromo-3-(2-chloroethyl)imidazo[1,2-f]phenanthridine;9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;propane;chloride

C37H31BrCl2MgN4 — CID 158596846

IUPACmagnesium;5-bromo-3-(2-chloroethyl)imidazo[1,2-f]phenanthridine;9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;propane;chloride
SMILESC[CH-]C.ClCCc1cnc2c3ccccc3c3cccc(Br)c3n12.[Cl-].[Mg+2].c1ccc2c(c1)c1cccc3c1n1c(cnc21)CC3
InChIInChI=1S/C17H12BrClN2.C17H12N2.C3H7.ClH.Mg/c18-15-7-3-6-13-12-4-1-2-5-14(12)17-20-10-11(8-9-19)21(17)16(13)15;1-2-6-15-13(5-1)14-7-3-4-11-8-9-12-10-18-17(15)19(12)16(11)14;1-3-2;;/h1-7,10H,8-9H2;1-7,10H,8-9H2;3H,1-2H3;1H;/q;;-1;;+2/p-1
InChIKeyHGSBQWFZLOOWEN-UHFFFAOYSA-M
MW706.80 g/mol
LogP6.78
Rot. Bonds2

About magnesium;5-bromo-3-(2-chloroethyl)imidazo[1,2-f]phenanthridine;9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;propane;chloride

magnesium;5-bromo-3-(2-chloroethyl)imidazo[1,2-f]phenanthridine;9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;propane;chloride (PubChem CID 158596846) has the molecular formula C37H31BrCl2MgN4 and a molecular weight of 706.80 g/mol. Its IUPAC name is magnesium;5-bromo-3-(2-chloroethyl)imidazo[1,2-f]phenanthridine;9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;propane;chloride.

Molecular Properties

Compound Namemagnesium;5-bromo-3-(2-chloroethyl)imidazo[1,2-f]phenanthridine;9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;propane;chloride
PubChem CID158596846
Molecular FormulaC37H31BrCl2MgN4
Molecular Weight706.80 g/mol
Exact Mass704.10
IUPAC Namemagnesium;5-bromo-3-(2-chloroethyl)imidazo[1,2-f]phenanthridine;9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;propane;chloride
SMILESC[CH-]C.ClCCc1cnc2c3ccccc3c3cccc(Br)c3n12.[Cl-].[Mg+2].c1ccc2c(c1)c1cccc3c1n1c(cnc21)CC3
InChIInChI=1S/C17H12BrClN2.C17H12N2.C3H7.ClH.Mg/c18-15-7-3-6-13-12-4-1-2-5-14(12)17-20-10-11(8-9-19)21(17)16(13)15;1-2-6-15-13(5-1)14-7-3-4-11-8-9-12-10-18-17(15)19(12)16(11)14;1-3-2;;/h1-7,10H,8-9H2;1-7,10H,8-9H2;3H,1-2H3;1H;/q;;-1;;+2/p-1
InChIKeyHGSBQWFZLOOWEN-UHFFFAOYSA-M
XLogP6.78
TPSA34.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.80
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of magnesium;5-bromo-3-(2-chloroethyl)imidazo[1,2-f]phenanthridine;9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;propane;chloride?
The IUPAC name of magnesium;5-bromo-3-(2-chloroethyl)imidazo[1,2-f]phenanthridine;9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;propane;chloride (CID 158596846) is magnesium;5-bromo-3-(2-chloroethyl)imidazo[1,2-f]phenanthridine;9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;propane;chloride.
What is the SMILES notation for magnesium;5-bromo-3-(2-chloroethyl)imidazo[1,2-f]phenanthridine;9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;propane;chloride?
The canonical SMILES for magnesium;5-bromo-3-(2-chloroethyl)imidazo[1,2-f]phenanthridine;9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;propane;chloride is C[CH-]C.ClCCc1cnc2c3ccccc3c3cccc(Br)c3n12.[Cl-].[Mg+2].c1ccc2c(c1)c1cccc3c1n1c(cnc21)CC3.
What is the InChIKey of magnesium;5-bromo-3-(2-chloroethyl)imidazo[1,2-f]phenanthridine;9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;propane;chloride?
The InChIKey is HGSBQWFZLOOWEN-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H12BrClN2.C17H12N2.C3H7.ClH.Mg/c18-15-7-3-6-13-12-4-1-2-5-14(12)17-20-10-11(8-9-19)21(17)16(13)15;1-2-6-15-13(5-1)14-7-3-4-11-8-9-12-10-18-17(15)19(12)16(11)14;1-3-2;;/h1-7,10H,8-9H2;1-7,10H,8-9H2;3H,1-2H3;1H;/q;;-1;;+2/p-1.
What are the key properties of magnesium;5-bromo-3-(2-chloroethyl)imidazo[1,2-f]phenanthridine;9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;propane;chloride?
magnesium;5-bromo-3-(2-chloroethyl)imidazo[1,2-f]phenanthridine;9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;propane;chloride has a molecular weight of 706.80 g/mol, XLogP of 6.78, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;5-bromo-3-(2-chloroethyl)imidazo[1,2-f]phenanthridine;9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2,4,6,8,10,14(18),15-octaene;propane;chloride is sourced from PubChem (CID 158596846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).