butan-2-ylcyclopentane;4-butan-2-yl-2,6-diiodophenol;carbanide;cyclopentane;iron(2+);(9-methylfluoren-9-yl) 2,2-dimethylbutanoate

C46H68FeI2O3 — CID 162288809

IUPACbutan-2-ylcyclopentane;4-butan-2-yl-2,6-diiodophenol;carbanide;cyclopentane;iron(2+);(9-methylfluoren-9-yl) 2,2-dimethylbutanoate
SMILESC1CCCC1.CCC(C)(C)C(=O)OC1(C)c2ccccc2-c2ccccc21.CCC(C)C1CCCC1.CCC(C)c1cc(I)c(O)c(I)c1.[CH3-].[CH3-].[Fe+2]
InChIInChI=1S/C20H22O2.C10H12I2O.C9H18.C5H10.2CH3.Fe/c1-5-19(2,3)18(21)22-20(4)16-12-8-6-10-14(16)15-11-7-9-13-17(15)20;1-3-6(2)7-4-8(11)10(13)9(12)5-7;1-3-8(2)9-6-4-5-7-9;1-2-4-5-3-1;;;/h6-13H,5H2,1-4H3;4-6,13H,3H2,1-2H3;8-9H,3-7H2,1-2H3;1-5H2;2*1H3;/q;;;;2*-1;+2
InChIKeyYCAZGNYEYIOAPW-UHFFFAOYSA-N
MW978.70 g/mol
LogP15.10
Rot. Bonds7

About butan-2-ylcyclopentane;4-butan-2-yl-2,6-diiodophenol;carbanide;cyclopentane;iron(2+);(9-methylfluoren-9-yl) 2,2-dimethylbutanoate

butan-2-ylcyclopentane;4-butan-2-yl-2,6-diiodophenol;carbanide;cyclopentane;iron(2+);(9-methylfluoren-9-yl) 2,2-dimethylbutanoate (PubChem CID 162288809) has the molecular formula C46H68FeI2O3 and a molecular weight of 978.70 g/mol. Its IUPAC name is butan-2-ylcyclopentane;4-butan-2-yl-2,6-diiodophenol;carbanide;cyclopentane;iron(2+);(9-methylfluoren-9-yl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Namebutan-2-ylcyclopentane;4-butan-2-yl-2,6-diiodophenol;carbanide;cyclopentane;iron(2+);(9-methylfluoren-9-yl) 2,2-dimethylbutanoate
PubChem CID162288809
Molecular FormulaC46H68FeI2O3
Molecular Weight978.70 g/mol
Exact Mass978.26
IUPAC Namebutan-2-ylcyclopentane;4-butan-2-yl-2,6-diiodophenol;carbanide;cyclopentane;iron(2+);(9-methylfluoren-9-yl) 2,2-dimethylbutanoate
SMILESC1CCCC1.CCC(C)(C)C(=O)OC1(C)c2ccccc2-c2ccccc21.CCC(C)C1CCCC1.CCC(C)c1cc(I)c(O)c(I)c1.[CH3-].[CH3-].[Fe+2]
InChIInChI=1S/C20H22O2.C10H12I2O.C9H18.C5H10.2CH3.Fe/c1-5-19(2,3)18(21)22-20(4)16-12-8-6-10-14(16)15-11-7-9-13-17(15)20;1-3-6(2)7-4-8(11)10(13)9(12)5-7;1-3-8(2)9-6-4-5-7-9;1-2-4-5-3-1;;;/h6-13H,5H2,1-4H3;4-6,13H,3H2,1-2H3;8-9H,3-7H2,1-2H3;1-5H2;2*1H3;/q;;;;2*-1;+2
InChIKeyYCAZGNYEYIOAPW-UHFFFAOYSA-N
XLogP15.10
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500978.70
LogP ≤ 515.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(9-methylfluoren-9-yl) 2-ethyl-2,3-dimethylbutanoate
CID 139294439
1-butan-2-yl-3,5-di(propan-2-yl)benzene;cyclohexyl 2,2-dimethylbutanoate
CID 158773472
butan-2-ylcyclopentane;1-butan-2-yl-4-(2-methylbutan-2-yloxy)benzene;4-butan-2-ylphenol;carbanide;cyclopentane;ruthenium(2+)
CID 162289030
4-butan-2-ylphenol;1-(4-hydroxy-3-iodophenyl)ethyl 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(1-propan-2-ylcyclopentyl) 2,2-dimethylbutanoate
CID 163992753
4-butan-2-yl-2-fluoro-1-(2-methylbutan-2-yloxy)benzene;(1-methylcyclopentyl) 2,2-dimethylbutanoate
CID 162129193
4-butan-2-ylphenol;9H-fluoren-9-yl 2,2-dimethylbutanoate;(4-hydroxyphenyl) 2,2-dimethylbutanoate
CID 158265168
butan-2-ylcyclohexadecane
CID 123713671
4-butan-2-ylphenol;(4-hydroxyphenyl) 2,2-dimethylbutanoate
CID 162034516
(1-tert-butylcyclohexyl) 2,2-dimethylbutanoate
CID 58776795
bis(1-butan-2-yl-4-(1-methoxy-2-methylpropoxy)benzene);bis(4-butan-2-ylphenol);2-phenylbutan-2-yl 2,2-dimethylbutanoate;(1-phenylcyclopentyl) 2,2-dimethylbutanoate
CID 162031182
4-butan-2-ylphenol;[3-fluoro-4-(1-methylcyclohexyl)oxyphenyl] 2,2-dimethylbutanoate
CID 165021361
2-(4-butan-2-ylphenyl)-2-cyclopentylacetic acid
CID 82484792

Frequently Asked Questions

What is the IUPAC name of butan-2-ylcyclopentane;4-butan-2-yl-2,6-diiodophenol;carbanide;cyclopentane;iron(2+);(9-methylfluoren-9-yl) 2,2-dimethylbutanoate?
The IUPAC name of butan-2-ylcyclopentane;4-butan-2-yl-2,6-diiodophenol;carbanide;cyclopentane;iron(2+);(9-methylfluoren-9-yl) 2,2-dimethylbutanoate (CID 162288809) is butan-2-ylcyclopentane;4-butan-2-yl-2,6-diiodophenol;carbanide;cyclopentane;iron(2+);(9-methylfluoren-9-yl) 2,2-dimethylbutanoate.
What is the SMILES notation for butan-2-ylcyclopentane;4-butan-2-yl-2,6-diiodophenol;carbanide;cyclopentane;iron(2+);(9-methylfluoren-9-yl) 2,2-dimethylbutanoate?
The canonical SMILES for butan-2-ylcyclopentane;4-butan-2-yl-2,6-diiodophenol;carbanide;cyclopentane;iron(2+);(9-methylfluoren-9-yl) 2,2-dimethylbutanoate is C1CCCC1.CCC(C)(C)C(=O)OC1(C)c2ccccc2-c2ccccc21.CCC(C)C1CCCC1.CCC(C)c1cc(I)c(O)c(I)c1.[CH3-].[CH3-].[Fe+2].
What is the InChIKey of butan-2-ylcyclopentane;4-butan-2-yl-2,6-diiodophenol;carbanide;cyclopentane;iron(2+);(9-methylfluoren-9-yl) 2,2-dimethylbutanoate?
The InChIKey is YCAZGNYEYIOAPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O2.C10H12I2O.C9H18.C5H10.2CH3.Fe/c1-5-19(2,3)18(21)22-20(4)16-12-8-6-10-14(16)15-11-7-9-13-17(15)20;1-3-6(2)7-4-8(11)10(13)9(12)5-7;1-3-8(2)9-6-4-5-7-9;1-2-4-5-3-1;;;/h6-13H,5H2,1-4H3;4-6,13H,3H2,1-2H3;8-9H,3-7H2,1-2H3;1-5H2;2*1H3;/q;;;;2*-1;+2.
What are the key properties of butan-2-ylcyclopentane;4-butan-2-yl-2,6-diiodophenol;carbanide;cyclopentane;iron(2+);(9-methylfluoren-9-yl) 2,2-dimethylbutanoate?
butan-2-ylcyclopentane;4-butan-2-yl-2,6-diiodophenol;carbanide;cyclopentane;iron(2+);(9-methylfluoren-9-yl) 2,2-dimethylbutanoate has a molecular weight of 978.70 g/mol, XLogP of 15.10, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-ylcyclopentane;4-butan-2-yl-2,6-diiodophenol;carbanide;cyclopentane;iron(2+);(9-methylfluoren-9-yl) 2,2-dimethylbutanoate is sourced from PubChem (CID 162288809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).