bis(ethane-1,2-diamine);phenanthrene-9,10-diimine;rhodium(3+);tribromide;trihydrate

C18H32Br3N6O3Rh — CID 139053357

IUPACbis(ethane-1,2-diamine);phenanthrene-9,10-diimine;rhodium(3+);tribromide;trihydrate
SMILESNCCN.NCCN.O.O.O.[Br-].[Br-].[Br-].[H]/N=C1C(=N/[H])/c2ccccc2-c2ccccc2/1.[Rh+3]
InChIInChI=1S/C14H10N2.2C2H8N2.3BrH.3H2O.Rh/c15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16;2*3-1-2-4;;;;;;;/h1-8,15-16H;2*1-4H2;3*1H;3*1H2;/q;;;;;;;;;+3/p-3/b15-13+,16-14+;;;;;;;;;
InChIKeyNHUMZJAVGFLSKF-POHNPPBNSA-K
MW723.11 g/mol
LogP-10.55
Rot. Bonds2

About bis(ethane-1,2-diamine);phenanthrene-9,10-diimine;rhodium(3+);tribromide;trihydrate

bis(ethane-1,2-diamine);phenanthrene-9,10-diimine;rhodium(3+);tribromide;trihydrate (PubChem CID 139053357) has the molecular formula C18H32Br3N6O3Rh and a molecular weight of 723.11 g/mol. Its IUPAC name is bis(ethane-1,2-diamine);phenanthrene-9,10-diimine;rhodium(3+);tribromide;trihydrate.

Molecular Properties

Compound Namebis(ethane-1,2-diamine);phenanthrene-9,10-diimine;rhodium(3+);tribromide;trihydrate
PubChem CID139053357
Molecular FormulaC18H32Br3N6O3Rh
Molecular Weight723.11 g/mol
Exact Mass719.91
IUPAC Namebis(ethane-1,2-diamine);phenanthrene-9,10-diimine;rhodium(3+);tribromide;trihydrate
SMILESNCCN.NCCN.O.O.O.[Br-].[Br-].[Br-].[H]/N=C1C(=N/[H])/c2ccccc2-c2ccccc2/1.[Rh+3]
InChIInChI=1S/C14H10N2.2C2H8N2.3BrH.3H2O.Rh/c15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16;2*3-1-2-4;;;;;;;/h1-8,15-16H;2*1-4H2;3*1H;3*1H2;/q;;;;;;;;;+3/p-3/b15-13+,16-14+;;;;;;;;;
InChIKeyNHUMZJAVGFLSKF-POHNPPBNSA-K
XLogP-10.55
TPSA246.28 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.11
LogP ≤ 5-10.55
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3,4-diiminonaphthalen-1-one
CID 57313844
anthracene-9,10-diimine
CID 22601866
ethane-1,2-diamine;9H-fluorene
CID 159422270
benzene-1,2-diamine;ethane-1,2-diamine
CID 20510389
biphenylene;hydron
CID 173077542
3-imino-1H-inden-2-one
CID 142098046
2,2,2-trifluoroethyl 1-hydroxy-3-iminoindene-2-carboxylate
CID 139050187
benzene-1,2-diol;ethane-1,2-diamine;methane
CID 175003678
(2,6-diphenylphenyl)methanamine
CID 72713892
2-benzofuran-1,3-diimine;hydrochloride
CID 66733781
ethane;2-ethenyl-3-[(Z)-prop-1-enyl]inden-1-imine
CID 143596104
3-iminoisoindol-1-amine
CID 139180243

Frequently Asked Questions

What is the IUPAC name of bis(ethane-1,2-diamine);phenanthrene-9,10-diimine;rhodium(3+);tribromide;trihydrate?
The IUPAC name of bis(ethane-1,2-diamine);phenanthrene-9,10-diimine;rhodium(3+);tribromide;trihydrate (CID 139053357) is bis(ethane-1,2-diamine);phenanthrene-9,10-diimine;rhodium(3+);tribromide;trihydrate.
What is the SMILES notation for bis(ethane-1,2-diamine);phenanthrene-9,10-diimine;rhodium(3+);tribromide;trihydrate?
The canonical SMILES for bis(ethane-1,2-diamine);phenanthrene-9,10-diimine;rhodium(3+);tribromide;trihydrate is NCCN.NCCN.O.O.O.[Br-].[Br-].[Br-].[H]/N=C1C(=N/[H])/c2ccccc2-c2ccccc2/1.[Rh+3].
What is the InChIKey of bis(ethane-1,2-diamine);phenanthrene-9,10-diimine;rhodium(3+);tribromide;trihydrate?
The InChIKey is NHUMZJAVGFLSKF-POHNPPBNSA-K. The full InChI is InChI=1S/C14H10N2.2C2H8N2.3BrH.3H2O.Rh/c15-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14(13)16;2*3-1-2-4;;;;;;;/h1-8,15-16H;2*1-4H2;3*1H;3*1H2;/q;;;;;;;;;+3/p-3/b15-13+,16-14+;;;;;;;;;.
What are the key properties of bis(ethane-1,2-diamine);phenanthrene-9,10-diimine;rhodium(3+);tribromide;trihydrate?
bis(ethane-1,2-diamine);phenanthrene-9,10-diimine;rhodium(3+);tribromide;trihydrate has a molecular weight of 723.11 g/mol, XLogP of -10.55, 2 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(ethane-1,2-diamine);phenanthrene-9,10-diimine;rhodium(3+);tribromide;trihydrate is sourced from PubChem (CID 139053357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).