bis(chromium(3+));hexakis(tetramethylazanium);dodecaisothiocyanate

C36H72Cr2N18S12 — CID 139160420

IUPACbis(chromium(3+));hexakis(tetramethylazanium);dodecaisothiocyanate
SMILESC[N+](C)(C)C.C[N+](C)(C)C.C[N+](C)(C)C.C[N+](C)(C)C.C[N+](C)(C)C.C[N+](C)(C)C.[Cr+3].[Cr+3].[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S
InChIInChI=1S/6C4H12N.12CNS.2Cr/c6*1-5(2,3)4;12*2-1-3;;/h6*1-4H3;;;;;;;;;;;;;;/q6*+1;12*-1;2*+3
InChIKeySSFPDHRHTXNHJX-UHFFFAOYSA-N
MW1245.89 g/mol
LogP9.83
Rot. Bonds

About bis(chromium(3+));hexakis(tetramethylazanium);dodecaisothiocyanate

bis(chromium(3+));hexakis(tetramethylazanium);dodecaisothiocyanate (PubChem CID 139160420) has the molecular formula C36H72Cr2N18S12 and a molecular weight of 1245.89 g/mol. Its IUPAC name is bis(chromium(3+));hexakis(tetramethylazanium);dodecaisothiocyanate.

Molecular Properties

Compound Namebis(chromium(3+));hexakis(tetramethylazanium);dodecaisothiocyanate
PubChem CID139160420
Molecular FormulaC36H72Cr2N18S12
Molecular Weight1245.89 g/mol
Exact Mass1244.16
IUPAC Namebis(chromium(3+));hexakis(tetramethylazanium);dodecaisothiocyanate
SMILESC[N+](C)(C)C.C[N+](C)(C)C.C[N+](C)(C)C.C[N+](C)(C)C.C[N+](C)(C)C.C[N+](C)(C)C.[Cr+3].[Cr+3].[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S
InChIInChI=1S/6C4H12N.12CNS.2Cr/c6*1-5(2,3)4;12*2-1-3;;/h6*1-4H3;;;;;;;;;;;;;;/q6*+1;12*-1;2*+3
InChIKeySSFPDHRHTXNHJX-UHFFFAOYSA-N
XLogP9.83
TPSA267.60 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001245.89
LogP ≤ 59.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(chromium(3+));hexakis(tetramethylazanium);dodecaisothiocyanate?
The IUPAC name of bis(chromium(3+));hexakis(tetramethylazanium);dodecaisothiocyanate (CID 139160420) is bis(chromium(3+));hexakis(tetramethylazanium);dodecaisothiocyanate.
What is the SMILES notation for bis(chromium(3+));hexakis(tetramethylazanium);dodecaisothiocyanate?
The canonical SMILES for bis(chromium(3+));hexakis(tetramethylazanium);dodecaisothiocyanate is C[N+](C)(C)C.C[N+](C)(C)C.C[N+](C)(C)C.C[N+](C)(C)C.C[N+](C)(C)C.C[N+](C)(C)C.[Cr+3].[Cr+3].[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.[N-]=C=S.
What is the InChIKey of bis(chromium(3+));hexakis(tetramethylazanium);dodecaisothiocyanate?
The InChIKey is SSFPDHRHTXNHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/6C4H12N.12CNS.2Cr/c6*1-5(2,3)4;12*2-1-3;;/h6*1-4H3;;;;;;;;;;;;;;/q6*+1;12*-1;2*+3.
What are the key properties of bis(chromium(3+));hexakis(tetramethylazanium);dodecaisothiocyanate?
bis(chromium(3+));hexakis(tetramethylazanium);dodecaisothiocyanate has a molecular weight of 1245.89 g/mol, XLogP of 9.83, 0 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(chromium(3+));hexakis(tetramethylazanium);dodecaisothiocyanate is sourced from PubChem (CID 139160420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).