4,11-dichloro-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane;bis(4,10-dichloro-1,4,7,10-tetrazabicyclo[5.5.2]tetradecane);bis(iron(2+));manganese(2+)

C32H64Cl6Fe2MnN12+6 — CID 158258576

IUPAC4,11-dichloro-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane;bis(4,10-dichloro-1,4,7,10-tetrazabicyclo[5.5.2]tetradecane);bis(iron(2+));manganese(2+)
SMILESClN1CCCN2CCN(Cl)CCCN(CC1)CC2.ClN1CCN2CCN(Cl)CCN(CC1)CC2.ClN1CCN2CCN(Cl)CCN(CC1)CC2.[Fe+2].[Fe+2].[Mn+2]
InChIInChI=1S/C12H24Cl2N4.2C10H20Cl2N4.2Fe.Mn/c13-17-5-1-3-15-7-8-16(10-11-17)4-2-6-18(14)12-9-15;2*11-15-7-3-13-1-2-14(5-9-15)6-10-16(12)8-4-13;;;/h1-12H2;2*1-10H2;;;/q;;;3*+2
InChIKeyGHOZLPOGTNDUJL-UHFFFAOYSA-N
MW996.29 g/mol
LogP2.36
Rot. Bonds

About 4,11-dichloro-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane;bis(4,10-dichloro-1,4,7,10-tetrazabicyclo[5.5.2]tetradecane);bis(iron(2+));manganese(2+)

4,11-dichloro-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane;bis(4,10-dichloro-1,4,7,10-tetrazabicyclo[5.5.2]tetradecane);bis(iron(2+));manganese(2+) (PubChem CID 158258576) has the molecular formula C32H64Cl6Fe2MnN12+6 and a molecular weight of 996.29 g/mol. Its IUPAC name is 4,11-dichloro-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane;bis(4,10-dichloro-1,4,7,10-tetrazabicyclo[5.5.2]tetradecane);bis(iron(2+));manganese(2+).

Molecular Properties

Compound Name4,11-dichloro-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane;bis(4,10-dichloro-1,4,7,10-tetrazabicyclo[5.5.2]tetradecane);bis(iron(2+));manganese(2+)
PubChem CID158258576
Molecular FormulaC32H64Cl6Fe2MnN12+6
Molecular Weight996.29 g/mol
Exact Mass993.16
IUPAC Name4,11-dichloro-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane;bis(4,10-dichloro-1,4,7,10-tetrazabicyclo[5.5.2]tetradecane);bis(iron(2+));manganese(2+)
SMILESClN1CCCN2CCN(Cl)CCCN(CC1)CC2.ClN1CCN2CCN(Cl)CCN(CC1)CC2.ClN1CCN2CCN(Cl)CCN(CC1)CC2.[Fe+2].[Fe+2].[Mn+2]
InChIInChI=1S/C12H24Cl2N4.2C10H20Cl2N4.2Fe.Mn/c13-17-5-1-3-15-7-8-16(10-11-17)4-2-6-18(14)12-9-15;2*11-15-7-3-13-1-2-14(5-9-15)6-10-16(12)8-4-13;;;/h1-12H2;2*1-10H2;;;/q;;;3*+2
InChIKeyGHOZLPOGTNDUJL-UHFFFAOYSA-N
XLogP2.36
TPSA38.88 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500996.29
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Analyze 4,11-dichloro-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane;bis(4,10-dichloro-1,4,7,10-tetrazabicyclo[5.5.2]tetradecane);bis(iron(2+));manganese(2+) with MolForge

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Related Compounds

4,11-dichloro-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane;manganese
CID 158152491
1-chloropiperidine
CID 16540
1-chloroazonane
CID 19423003
cyclooctane;1,7-diazabicyclo[5.5.3]pentadecane;methane
CID 162186921
1,4,7,10-tetrazabicyclo[5.5.3]pentadecane
CID 15800439
dichloromanganese;4,11-dimethyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane
CID 22969681
tris(1,4-diazabicyclo[2.2.2]octane);trihydrate
CID 139060935
copper(1+);1,4-diazabicyclo[2.2.2]octane
CID 10192600
manganese(2+);1,4,8,11-tetrazabicyclo[6.6.2]hexadecane
CID 159257789
copper-64;4,11-dimethyl-1,4,8,11-tetrazabicyclo[6.5.2]pentadecane;dihydrate
CID 59094858
4,11-dimethyl-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane;manganese(2+);ditetrafluoroborate;dihydrate
CID 12011743
4,7,13-trimethyl-1,4,7,10,13-pentazabicyclo[8.5.4]nonadecane
CID 59108275

Frequently Asked Questions

What is the IUPAC name of 4,11-dichloro-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane;bis(4,10-dichloro-1,4,7,10-tetrazabicyclo[5.5.2]tetradecane);bis(iron(2+));manganese(2+)?
The IUPAC name of 4,11-dichloro-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane;bis(4,10-dichloro-1,4,7,10-tetrazabicyclo[5.5.2]tetradecane);bis(iron(2+));manganese(2+) (CID 158258576) is 4,11-dichloro-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane;bis(4,10-dichloro-1,4,7,10-tetrazabicyclo[5.5.2]tetradecane);bis(iron(2+));manganese(2+).
What is the SMILES notation for 4,11-dichloro-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane;bis(4,10-dichloro-1,4,7,10-tetrazabicyclo[5.5.2]tetradecane);bis(iron(2+));manganese(2+)?
The canonical SMILES for 4,11-dichloro-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane;bis(4,10-dichloro-1,4,7,10-tetrazabicyclo[5.5.2]tetradecane);bis(iron(2+));manganese(2+) is ClN1CCCN2CCN(Cl)CCCN(CC1)CC2.ClN1CCN2CCN(Cl)CCN(CC1)CC2.ClN1CCN2CCN(Cl)CCN(CC1)CC2.[Fe+2].[Fe+2].[Mn+2].
What is the InChIKey of 4,11-dichloro-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane;bis(4,10-dichloro-1,4,7,10-tetrazabicyclo[5.5.2]tetradecane);bis(iron(2+));manganese(2+)?
The InChIKey is GHOZLPOGTNDUJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24Cl2N4.2C10H20Cl2N4.2Fe.Mn/c13-17-5-1-3-15-7-8-16(10-11-17)4-2-6-18(14)12-9-15;2*11-15-7-3-13-1-2-14(5-9-15)6-10-16(12)8-4-13;;;/h1-12H2;2*1-10H2;;;/q;;;3*+2.
What are the key properties of 4,11-dichloro-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane;bis(4,10-dichloro-1,4,7,10-tetrazabicyclo[5.5.2]tetradecane);bis(iron(2+));manganese(2+)?
4,11-dichloro-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane;bis(4,10-dichloro-1,4,7,10-tetrazabicyclo[5.5.2]tetradecane);bis(iron(2+));manganese(2+) has a molecular weight of 996.29 g/mol, XLogP of 2.36, 0 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4,11-dichloro-1,4,8,11-tetrazabicyclo[6.6.2]hexadecane;bis(4,10-dichloro-1,4,7,10-tetrazabicyclo[5.5.2]tetradecane);bis(iron(2+));manganese(2+) is sourced from PubChem (CID 158258576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).