bis(2,13-dimethyl-3,6,9,12,18-pentazabicyclo[12.3.1]octadeca-1(18),2,12,14,16-pentaene);manganese(2+);dichloride

C30H46Cl2MnN10 — CID 67667818

IUPACbis(2,13-dimethyl-3,6,9,12,18-pentazabicyclo[12.3.1]octadeca-1(18),2,12,14,16-pentaene);manganese(2+);dichloride
SMILESC/C1=N/CCNCCNCC/N=C(\C)c2cccc1n2.C/C1=N/CCNCCNCC/N=C(\C)c2cccc1n2.[Cl-].[Cl-].[Mn+2]
InChIInChI=1S/2C15H23N5.2ClH.Mn/c2*1-12-14-4-3-5-15(20-14)13(2)19-11-9-17-7-6-16-8-10-18-12;;;/h2*3-5,16-17H,6-11H2,1-2H3;2*1H;/q;;;;+2/p-2/b2*18-12-,19-13+;;;
InChIKeyOYXAKVYZXMOOBT-GHPVIBAISA-L
MW672.61 g/mol
LogP-4.21
Rot. Bonds

About bis(2,13-dimethyl-3,6,9,12,18-pentazabicyclo[12.3.1]octadeca-1(18),2,12,14,16-pentaene);manganese(2+);dichloride

bis(2,13-dimethyl-3,6,9,12,18-pentazabicyclo[12.3.1]octadeca-1(18),2,12,14,16-pentaene);manganese(2+);dichloride (PubChem CID 67667818) has the molecular formula C30H46Cl2MnN10 and a molecular weight of 672.61 g/mol. Its IUPAC name is bis(2,13-dimethyl-3,6,9,12,18-pentazabicyclo[12.3.1]octadeca-1(18),2,12,14,16-pentaene);manganese(2+);dichloride.

Molecular Properties

Compound Namebis(2,13-dimethyl-3,6,9,12,18-pentazabicyclo[12.3.1]octadeca-1(18),2,12,14,16-pentaene);manganese(2+);dichloride
PubChem CID67667818
Molecular FormulaC30H46Cl2MnN10
Molecular Weight672.61 g/mol
Exact Mass671.27
IUPAC Namebis(2,13-dimethyl-3,6,9,12,18-pentazabicyclo[12.3.1]octadeca-1(18),2,12,14,16-pentaene);manganese(2+);dichloride
SMILESC/C1=N/CCNCCNCC/N=C(\C)c2cccc1n2.C/C1=N/CCNCCNCC/N=C(\C)c2cccc1n2.[Cl-].[Cl-].[Mn+2]
InChIInChI=1S/2C15H23N5.2ClH.Mn/c2*1-12-14-4-3-5-15(20-14)13(2)19-11-9-17-7-6-16-8-10-18-12;;;/h2*3-5,16-17H,6-11H2,1-2H3;2*1H;/q;;;;+2/p-2/b2*18-12-,19-13+;;;
InChIKeyOYXAKVYZXMOOBT-GHPVIBAISA-L
XLogP-4.21
TPSA123.34 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500672.61
LogP ≤ 5-4.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of bis(2,13-dimethyl-3,6,9,12,18-pentazabicyclo[12.3.1]octadeca-1(18),2,12,14,16-pentaene);manganese(2+);dichloride?
The IUPAC name of bis(2,13-dimethyl-3,6,9,12,18-pentazabicyclo[12.3.1]octadeca-1(18),2,12,14,16-pentaene);manganese(2+);dichloride (CID 67667818) is bis(2,13-dimethyl-3,6,9,12,18-pentazabicyclo[12.3.1]octadeca-1(18),2,12,14,16-pentaene);manganese(2+);dichloride.
What is the SMILES notation for bis(2,13-dimethyl-3,6,9,12,18-pentazabicyclo[12.3.1]octadeca-1(18),2,12,14,16-pentaene);manganese(2+);dichloride?
The canonical SMILES for bis(2,13-dimethyl-3,6,9,12,18-pentazabicyclo[12.3.1]octadeca-1(18),2,12,14,16-pentaene);manganese(2+);dichloride is C/C1=N/CCNCCNCC/N=C(\C)c2cccc1n2.C/C1=N/CCNCCNCC/N=C(\C)c2cccc1n2.[Cl-].[Cl-].[Mn+2].
What is the InChIKey of bis(2,13-dimethyl-3,6,9,12,18-pentazabicyclo[12.3.1]octadeca-1(18),2,12,14,16-pentaene);manganese(2+);dichloride?
The InChIKey is OYXAKVYZXMOOBT-GHPVIBAISA-L. The full InChI is InChI=1S/2C15H23N5.2ClH.Mn/c2*1-12-14-4-3-5-15(20-14)13(2)19-11-9-17-7-6-16-8-10-18-12;;;/h2*3-5,16-17H,6-11H2,1-2H3;2*1H;/q;;;;+2/p-2/b2*18-12-,19-13+;;;.
What are the key properties of bis(2,13-dimethyl-3,6,9,12,18-pentazabicyclo[12.3.1]octadeca-1(18),2,12,14,16-pentaene);manganese(2+);dichloride?
bis(2,13-dimethyl-3,6,9,12,18-pentazabicyclo[12.3.1]octadeca-1(18),2,12,14,16-pentaene);manganese(2+);dichloride has a molecular weight of 672.61 g/mol, XLogP of -4.21, 0 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,13-dimethyl-3,6,9,12,18-pentazabicyclo[12.3.1]octadeca-1(18),2,12,14,16-pentaene);manganese(2+);dichloride is sourced from PubChem (CID 67667818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).