[4,5-dimethyl-1,3-di(propan-2-yl)imidazol-2-ylidene]iron(1+) bromide

C11H20BrFeN2 — CID 87399175

IUPAC[4,5-dimethyl-1,3-di(propan-2-yl)imidazol-2-ylidene]iron(1+) bromide
SMILESCc1c(C)n(C(C)C)c(=[Fe+])n1C(C)C.[Br-]
InChIInChI=1S/C11H20N2.BrH.Fe/c1-8(2)12-7-13(9(3)4)11(6)10(12)5;;/h8-9H,1-6H3;1H;/q;;+1/p-1
InChIKeyIINQUXUFOBFAKV-UHFFFAOYSA-M
MW316.04 g/mol
LogP0.15
Rot. Bonds2

About [4,5-dimethyl-1,3-di(propan-2-yl)imidazol-2-ylidene]iron(1+) bromide

[4,5-dimethyl-1,3-di(propan-2-yl)imidazol-2-ylidene]iron(1+) bromide (PubChem CID 87399175) has the molecular formula C11H20BrFeN2 and a molecular weight of 316.04 g/mol. Its IUPAC name is [4,5-dimethyl-1,3-di(propan-2-yl)imidazol-2-ylidene]iron(1+) bromide.

Molecular Properties

Compound Name[4,5-dimethyl-1,3-di(propan-2-yl)imidazol-2-ylidene]iron(1+) bromide
PubChem CID87399175
Molecular FormulaC11H20BrFeN2
Molecular Weight316.04 g/mol
Exact Mass315.02
IUPAC Name[4,5-dimethyl-1,3-di(propan-2-yl)imidazol-2-ylidene]iron(1+) bromide
SMILESCc1c(C)n(C(C)C)c(=[Fe+])n1C(C)C.[Br-]
InChIInChI=1S/C11H20N2.BrH.Fe/c1-8(2)12-7-13(9(3)4)11(6)10(12)5;;/h8-9H,1-6H3;1H;/q;;+1/p-1
InChIKeyIINQUXUFOBFAKV-UHFFFAOYSA-M
XLogP0.15
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.04
LogP ≤ 50.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 12077249
CID 12077249
1,3-Diisopropyl-4,5-dimethyl-imidazol-2-ylidene
CID 12081911
1,3-diethyl-4,5-dimethyl-2H-imidazole
CID 15740745
2,4,5-trimethyl-1,3-di(propan-2-yl)-2H-imidazole
CID 126695152
4,5-Dimethyl-1,3-di(propan-2-yl)imidazole-2-tellone
CID 86174855
CID 136753167
CID 136753167
Dibromo-[4,5-dimethyl-1,3-di(propan-2-yl)imidazol-2-ylidene]-lambda4-sulfane
CID 139124264
1-ethyl-3,4,5-trimethyl-2H-imidazole
CID 21977199
1,2,3,4,5-pentamethyl-2H-imidazole
CID 21977208
1-butyl-2,3,4,5-tetramethyl-2H-imidazole
CID 22721378
1-butyl-3,4,5-trimethyl-2H-imidazole
CID 23065778
1-ethyl-2,3,4,5-tetramethyl-2H-imidazole
CID 23077190

Frequently Asked Questions

What is the IUPAC name of [4,5-dimethyl-1,3-di(propan-2-yl)imidazol-2-ylidene]iron(1+) bromide?
The IUPAC name of [4,5-dimethyl-1,3-di(propan-2-yl)imidazol-2-ylidene]iron(1+) bromide (CID 87399175) is [4,5-dimethyl-1,3-di(propan-2-yl)imidazol-2-ylidene]iron(1+) bromide.
What is the SMILES notation for [4,5-dimethyl-1,3-di(propan-2-yl)imidazol-2-ylidene]iron(1+) bromide?
The canonical SMILES for [4,5-dimethyl-1,3-di(propan-2-yl)imidazol-2-ylidene]iron(1+) bromide is Cc1c(C)n(C(C)C)c(=[Fe+])n1C(C)C.[Br-].
What is the InChIKey of [4,5-dimethyl-1,3-di(propan-2-yl)imidazol-2-ylidene]iron(1+) bromide?
The InChIKey is IINQUXUFOBFAKV-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H20N2.BrH.Fe/c1-8(2)12-7-13(9(3)4)11(6)10(12)5;;/h8-9H,1-6H3;1H;/q;;+1/p-1.
What are the key properties of [4,5-dimethyl-1,3-di(propan-2-yl)imidazol-2-ylidene]iron(1+) bromide?
[4,5-dimethyl-1,3-di(propan-2-yl)imidazol-2-ylidene]iron(1+) bromide has a molecular weight of 316.04 g/mol, XLogP of 0.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5-dimethyl-1,3-di(propan-2-yl)imidazol-2-ylidene]iron(1+) bromide is sourced from PubChem (CID 87399175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).