[[N-(4-tert-butyl-2,6-dimethylphenyl)-C-(4-methylphenyl)carbonimidoyl]amino]-diethylphosphanium;2,3,4,5-tetrahydrofuran-5-ide;trichlorochromium(1+)

C28H43Cl3CrN2OP+ — CID 140602053

IUPAC[[N-(4-tert-butyl-2,6-dimethylphenyl)-C-(4-methylphenyl)carbonimidoyl]amino]-diethylphosphanium;2,3,4,5-tetrahydrofuran-5-ide;trichlorochromium(1+)
SMILESCC[PH+](CC)N/C(=N/c1c(C)cc(C(C)(C)C)cc1C)c1ccc(C)cc1.Cl[Cr+](Cl)Cl.[CH-]1CCCO1
InChIInChI=1S/C24H35N2P.C4H7O.3ClH.Cr/c1-9-27(10-2)26-23(20-13-11-17(3)12-14-20)25-22-18(4)15-21(16-19(22)5)24(6,7)8;1-2-4-5-3-1;;;;/h11-16H,9-10H2,1-8H3,(H,25,26);3H,1-2,4H2;3*1H;/q;-1;;;;+4/p-2
InChIKeyIEYFQZGVRZEFLH-UHFFFAOYSA-L
MW612.99 g/mol
LogP9.77
Rot. Bonds5

About [[N-(4-tert-butyl-2,6-dimethylphenyl)-C-(4-methylphenyl)carbonimidoyl]amino]-diethylphosphanium;2,3,4,5-tetrahydrofuran-5-ide;trichlorochromium(1+)

[[N-(4-tert-butyl-2,6-dimethylphenyl)-C-(4-methylphenyl)carbonimidoyl]amino]-diethylphosphanium;2,3,4,5-tetrahydrofuran-5-ide;trichlorochromium(1+) (PubChem CID 140602053) has the molecular formula C28H43Cl3CrN2OP+ and a molecular weight of 612.99 g/mol. Its IUPAC name is [[N-(4-tert-butyl-2,6-dimethylphenyl)-C-(4-methylphenyl)carbonimidoyl]amino]-diethylphosphanium;2,3,4,5-tetrahydrofuran-5-ide;trichlorochromium(1+).

Molecular Properties

Compound Name[[N-(4-tert-butyl-2,6-dimethylphenyl)-C-(4-methylphenyl)carbonimidoyl]amino]-diethylphosphanium;2,3,4,5-tetrahydrofuran-5-ide;trichlorochromium(1+)
PubChem CID140602053
Molecular FormulaC28H43Cl3CrN2OP+
Molecular Weight612.99 g/mol
Exact Mass611.16
IUPAC Name[[N-(4-tert-butyl-2,6-dimethylphenyl)-C-(4-methylphenyl)carbonimidoyl]amino]-diethylphosphanium;2,3,4,5-tetrahydrofuran-5-ide;trichlorochromium(1+)
SMILESCC[PH+](CC)N/C(=N/c1c(C)cc(C(C)(C)C)cc1C)c1ccc(C)cc1.Cl[Cr+](Cl)Cl.[CH-]1CCCO1
InChIInChI=1S/C24H35N2P.C4H7O.3ClH.Cr/c1-9-27(10-2)26-23(20-13-11-17(3)12-14-20)25-22-18(4)15-21(16-19(22)5)24(6,7)8;1-2-4-5-3-1;;;;/h11-16H,9-10H2,1-8H3,(H,25,26);3H,1-2,4H2;3*1H;/q;-1;;;;+4/p-2
InChIKeyIEYFQZGVRZEFLH-UHFFFAOYSA-L
XLogP9.77
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.99
LogP ≤ 59.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[[N-(methylamino)-C-(4-methylphenyl)carbonimidoyl]amino]-di(propan-2-yl)phosphanium;2,3,4,5-tetrahydrofuran-5-ide;trichlorochromium(1+)
CID 147989964
1-(4-tert-butylphenyl)-3-(4-methylphenyl)propane-1,3-dione
CID 3096610
bis(4-methoxyphenyl)-[[C-[(4-methylphenyl)methyl]-N-(2,4,6-trimethylphenyl)carbonimidoyl]amino]phosphanium;tert-butyl-[[C-[(4-methylphenyl)methyl]-N-(2,4,6-trimethylphenyl)carbonimidoyl]amino]-phenylphosphanium;[[C-(4-tert-butylphenyl)-N-(2,4,6-trimethylphenyl)carbonimidoyl]amino]-dimethylphosphanium;carbanide;pentakis(chromium(2+));[[N-(2,6-dimethylphenyl)-C-phenylcarbonimidoyl]amino]-bis(4-methoxyphenyl)phosphanium;[[N-(3,5-dimethylphenyl)-C-phenylcarbonimidoyl]amino]-di(propan-2-yl)phosphanium
CID 159951137
1-tert-butyl-4-methylbenzene
CID 163486601
3-(4-tert-butylphenyl)-1-(4-methylphenyl)but-3-en-1-one
CID 143097363
1-tert-butyl-4-methylbenzene;bis(4-tert-butyl-N-propylbenzamide)
CID 159281863
1-[3,4-dimethyl-4-(4-methylphenyl)hexan-3-yl]-4-methylbenzene
CID 22277896
N-[1-(4-methylphenyl)propylidene]hydroxylamine
CID 7174004
[4-(4-tert-butylbenzoyl)phenyl]-(4-methylphenyl)methanone
CID 145339056
1-(4-tert-butyl-2,6-dimethylphenyl)-N'-propan-2-ylethane-1,2-diamine
CID 116935061
3,5-dimethyl-N,N'-bis(2,4,6-trimethylphenyl)benzenecarboximidamide
CID 102233821
[3,5-bis(4-tert-butylbenzoyl)phenyl]-(4-methylphenyl)methanone
CID 118357502

Frequently Asked Questions

What is the IUPAC name of [[N-(4-tert-butyl-2,6-dimethylphenyl)-C-(4-methylphenyl)carbonimidoyl]amino]-diethylphosphanium;2,3,4,5-tetrahydrofuran-5-ide;trichlorochromium(1+)?
The IUPAC name of [[N-(4-tert-butyl-2,6-dimethylphenyl)-C-(4-methylphenyl)carbonimidoyl]amino]-diethylphosphanium;2,3,4,5-tetrahydrofuran-5-ide;trichlorochromium(1+) (CID 140602053) is [[N-(4-tert-butyl-2,6-dimethylphenyl)-C-(4-methylphenyl)carbonimidoyl]amino]-diethylphosphanium;2,3,4,5-tetrahydrofuran-5-ide;trichlorochromium(1+).
What is the SMILES notation for [[N-(4-tert-butyl-2,6-dimethylphenyl)-C-(4-methylphenyl)carbonimidoyl]amino]-diethylphosphanium;2,3,4,5-tetrahydrofuran-5-ide;trichlorochromium(1+)?
The canonical SMILES for [[N-(4-tert-butyl-2,6-dimethylphenyl)-C-(4-methylphenyl)carbonimidoyl]amino]-diethylphosphanium;2,3,4,5-tetrahydrofuran-5-ide;trichlorochromium(1+) is CC[PH+](CC)N/C(=N/c1c(C)cc(C(C)(C)C)cc1C)c1ccc(C)cc1.Cl[Cr+](Cl)Cl.[CH-]1CCCO1.
What is the InChIKey of [[N-(4-tert-butyl-2,6-dimethylphenyl)-C-(4-methylphenyl)carbonimidoyl]amino]-diethylphosphanium;2,3,4,5-tetrahydrofuran-5-ide;trichlorochromium(1+)?
The InChIKey is IEYFQZGVRZEFLH-UHFFFAOYSA-L. The full InChI is InChI=1S/C24H35N2P.C4H7O.3ClH.Cr/c1-9-27(10-2)26-23(20-13-11-17(3)12-14-20)25-22-18(4)15-21(16-19(22)5)24(6,7)8;1-2-4-5-3-1;;;;/h11-16H,9-10H2,1-8H3,(H,25,26);3H,1-2,4H2;3*1H;/q;-1;;;;+4/p-2.
What are the key properties of [[N-(4-tert-butyl-2,6-dimethylphenyl)-C-(4-methylphenyl)carbonimidoyl]amino]-diethylphosphanium;2,3,4,5-tetrahydrofuran-5-ide;trichlorochromium(1+)?
[[N-(4-tert-butyl-2,6-dimethylphenyl)-C-(4-methylphenyl)carbonimidoyl]amino]-diethylphosphanium;2,3,4,5-tetrahydrofuran-5-ide;trichlorochromium(1+) has a molecular weight of 612.99 g/mol, XLogP of 9.77, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [[N-(4-tert-butyl-2,6-dimethylphenyl)-C-(4-methylphenyl)carbonimidoyl]amino]-diethylphosphanium;2,3,4,5-tetrahydrofuran-5-ide;trichlorochromium(1+) is sourced from PubChem (CID 140602053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).