bis(2,2-difluoro-1-imidazol-1-ylpropan-1-one);2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;1,4-dioxaspiro[4.5]decan-3-ylmethanol;1,4-dioxaspiro[4.5]decan-3-ylmethyl 2,2-difluoropropanoate;methane;tetrakis(triphenylsulfanium);hydroiodide

C118H129F8IN8O12S4+4 — CID 161037684

IUPACbis(2,2-difluoro-1-imidazol-1-ylpropan-1-one);2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;1,4-dioxaspiro[4.5]decan-3-ylmethanol;1,4-dioxaspiro[4.5]decan-3-ylmethyl 2,2-difluoropropanoate;methane;tetrakis(triphenylsulfanium);hydroiodide
SMILESC.C.C.CC(F)(F)C(=O)O.CC(F)(F)C(=O)OCC1COC2(CCCCC2)O1.CC(F)(F)C(=O)n1ccnc1.CC(F)(F)C(=O)n1ccnc1.I.O=C(n1ccnc1)n1ccnc1.OCC1COC2(CCCCC2)O1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/4C18H15S.C12H18F2O4.C9H16O3.C7H6N4O.2C6H6F2N2O.C3H4F2O2.3CH4.HI/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-11(13,14)10(15)16-7-9-8-17-12(18-9)5-3-2-4-6-12;10-6-8-7-11-9(12-8)4-2-1-3-5-9;12-7(10-3-1-8-5-10)11-4-2-9-6-11;2*1-6(7,8)5(11)10-3-2-9-4-10;1-3(4,5)2(6)7;;;;/h4*1-15H;9H,2-8H2,1H3;8,10H,1-7H2;1-6H;2*2-4H,1H3;1H3,(H,6,7);3*1H4;1H/q4*+1;;;;;;;;;;
InChIKeyPTNLZLZQUDCQNL-UHFFFAOYSA-N
MW2258.53 g/mol
LogP28.65
Rot. Bonds19

About bis(2,2-difluoro-1-imidazol-1-ylpropan-1-one);2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;1,4-dioxaspiro[4.5]decan-3-ylmethanol;1,4-dioxaspiro[4.5]decan-3-ylmethyl 2,2-difluoropropanoate;methane;tetrakis(triphenylsulfanium);hydroiodide

bis(2,2-difluoro-1-imidazol-1-ylpropan-1-one);2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;1,4-dioxaspiro[4.5]decan-3-ylmethanol;1,4-dioxaspiro[4.5]decan-3-ylmethyl 2,2-difluoropropanoate;methane;tetrakis(triphenylsulfanium);hydroiodide (PubChem CID 161037684) has the molecular formula C118H129F8IN8O12S4+4 and a molecular weight of 2258.53 g/mol. Its IUPAC name is bis(2,2-difluoro-1-imidazol-1-ylpropan-1-one);2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;1,4-dioxaspiro[4.5]decan-3-ylmethanol;1,4-dioxaspiro[4.5]decan-3-ylmethyl 2,2-difluoropropanoate;methane;tetrakis(triphenylsulfanium);hydroiodide.

Molecular Properties

Compound Namebis(2,2-difluoro-1-imidazol-1-ylpropan-1-one);2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;1,4-dioxaspiro[4.5]decan-3-ylmethanol;1,4-dioxaspiro[4.5]decan-3-ylmethyl 2,2-difluoropropanoate;methane;tetrakis(triphenylsulfanium);hydroiodide
PubChem CID161037684
Molecular FormulaC118H129F8IN8O12S4+4
Molecular Weight2258.53 g/mol
Exact Mass2256.75
IUPAC Namebis(2,2-difluoro-1-imidazol-1-ylpropan-1-one);2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;1,4-dioxaspiro[4.5]decan-3-ylmethanol;1,4-dioxaspiro[4.5]decan-3-ylmethyl 2,2-difluoropropanoate;methane;tetrakis(triphenylsulfanium);hydroiodide
SMILESC.C.C.CC(F)(F)C(=O)O.CC(F)(F)C(=O)OCC1COC2(CCCCC2)O1.CC(F)(F)C(=O)n1ccnc1.CC(F)(F)C(=O)n1ccnc1.I.O=C(n1ccnc1)n1ccnc1.OCC1COC2(CCCCC2)O1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/4C18H15S.C12H18F2O4.C9H16O3.C7H6N4O.2C6H6F2N2O.C3H4F2O2.3CH4.HI/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-11(13,14)10(15)16-7-9-8-17-12(18-9)5-3-2-4-6-12;10-6-8-7-11-9(12-8)4-2-1-3-5-9;12-7(10-3-1-8-5-10)11-4-2-9-6-11;2*1-6(7,8)5(11)10-3-2-9-4-10;1-3(4,5)2(6)7;;;;/h4*1-15H;9H,2-8H2,1H3;8,10H,1-7H2;1-6H;2*2-4H,1H3;1H3,(H,6,7);3*1H4;1H/q4*+1;;;;;;;;;;
InChIKeyPTNLZLZQUDCQNL-UHFFFAOYSA-N
XLogP28.65
TPSA243.24 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds19
Heavy Atoms151
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002258.53
LogP ≤ 528.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze bis(2,2-difluoro-1-imidazol-1-ylpropan-1-one);2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;1,4-dioxaspiro[4.5]decan-3-ylmethanol;1,4-dioxaspiro[4.5]decan-3-ylmethyl 2,2-difluoropropanoate;methane;tetrakis(triphenylsulfanium);hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 157711063
CID 157711063
2,2-Difluoro-1-imidazol-1-ylpropan-1-one;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;methane;bis(triphenylsulfanium)
CID 158044954
2,2-Difluoro-1-imidazol-1-ylpropan-1-one;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;[4-(ethenoxymethyl)cyclohexyl]methanol;[4-(ethenoxymethyl)cyclohexyl]methyl 2,2-difluoropropanoate;tris(triphenylsulfanium);iodide
CID 158176841
Tetrakis(4-(4-tert-butylphenyl)-1,4-oxathian-4-ium);bis(2,2-difluoro-1-imidazol-1-ylpropan-1-one);2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;1,4-dioxaspiro[4.5]decan-8-ol;1,4-dioxaspiro[4.5]decan-8-yl 2,2-difluoropropanoate
CID 158402487
CID 158539344
CID 158539344
2,2-Difluoro-1-imidazol-1-ylpropan-1-one;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;bis(triphenylsulfanium)
CID 158590760
Tert-butyl 2-[6-(hydroxymethyl)-2,2-dimethyl-1,3-dioxan-4-yl]acetate;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;[2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]methyl 2,2-difluoropropanoate;bis(triphenylsulfanium);iodide
CID 159186462
1-Adamantylmethoxymethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;1-adamantylmethoxymethyl 4-hydroxyadamantane-1-carboxylate;bis(2,2-difluoro-1-imidazol-1-ylpropan-1-one);2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;tetrakis(triphenylsulfanium);hydroiodide
CID 159697911
CID 159729495
CID 159729495
2,2-Difluoro-1-imidazol-1-ylpropan-1-one;2,3-dihydroxypropyl 2,2-difluoropropanoate;(2,2-dimethyl-1,3-dioxolan-4-yl)methanol;bis(triphenylsulfanium)
CID 160024272
Bis(2,2-difluoro-1-imidazol-1-ylpropan-1-one);2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;(2,2-dimethyl-1,3-dioxolan-4-yl)methanol;(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2,2-difluoropropanoate;methane;triiodo-lambda3-iodane;tetrakis(triphenylsulfanium)
CID 160880660
Bis([3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] imidazole-1-carboxylate);di(imidazol-1-yl)methanone;[3-[(3-hydroxy-1-adamantyl)methoxycarbonyloxy]-1-adamantyl]methyl 2,2-difluoropropanoate;(3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate;3-(hydroxymethyl)adamantan-1-ol;tetrakis(triphenylsulfanium);hydroiodide
CID 160953312

Frequently Asked Questions

What is the IUPAC name of bis(2,2-difluoro-1-imidazol-1-ylpropan-1-one);2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;1,4-dioxaspiro[4.5]decan-3-ylmethanol;1,4-dioxaspiro[4.5]decan-3-ylmethyl 2,2-difluoropropanoate;methane;tetrakis(triphenylsulfanium);hydroiodide?
The IUPAC name of bis(2,2-difluoro-1-imidazol-1-ylpropan-1-one);2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;1,4-dioxaspiro[4.5]decan-3-ylmethanol;1,4-dioxaspiro[4.5]decan-3-ylmethyl 2,2-difluoropropanoate;methane;tetrakis(triphenylsulfanium);hydroiodide (CID 161037684) is bis(2,2-difluoro-1-imidazol-1-ylpropan-1-one);2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;1,4-dioxaspiro[4.5]decan-3-ylmethanol;1,4-dioxaspiro[4.5]decan-3-ylmethyl 2,2-difluoropropanoate;methane;tetrakis(triphenylsulfanium);hydroiodide.
What is the SMILES notation for bis(2,2-difluoro-1-imidazol-1-ylpropan-1-one);2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;1,4-dioxaspiro[4.5]decan-3-ylmethanol;1,4-dioxaspiro[4.5]decan-3-ylmethyl 2,2-difluoropropanoate;methane;tetrakis(triphenylsulfanium);hydroiodide?
The canonical SMILES for bis(2,2-difluoro-1-imidazol-1-ylpropan-1-one);2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;1,4-dioxaspiro[4.5]decan-3-ylmethanol;1,4-dioxaspiro[4.5]decan-3-ylmethyl 2,2-difluoropropanoate;methane;tetrakis(triphenylsulfanium);hydroiodide is C.C.C.CC(F)(F)C(=O)O.CC(F)(F)C(=O)OCC1COC2(CCCCC2)O1.CC(F)(F)C(=O)n1ccnc1.CC(F)(F)C(=O)n1ccnc1.I.O=C(n1ccnc1)n1ccnc1.OCC1COC2(CCCCC2)O1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of bis(2,2-difluoro-1-imidazol-1-ylpropan-1-one);2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;1,4-dioxaspiro[4.5]decan-3-ylmethanol;1,4-dioxaspiro[4.5]decan-3-ylmethyl 2,2-difluoropropanoate;methane;tetrakis(triphenylsulfanium);hydroiodide?
The InChIKey is PTNLZLZQUDCQNL-UHFFFAOYSA-N. The full InChI is InChI=1S/4C18H15S.C12H18F2O4.C9H16O3.C7H6N4O.2C6H6F2N2O.C3H4F2O2.3CH4.HI/c4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-11(13,14)10(15)16-7-9-8-17-12(18-9)5-3-2-4-6-12;10-6-8-7-11-9(12-8)4-2-1-3-5-9;12-7(10-3-1-8-5-10)11-4-2-9-6-11;2*1-6(7,8)5(11)10-3-2-9-4-10;1-3(4,5)2(6)7;;;;/h4*1-15H;9H,2-8H2,1H3;8,10H,1-7H2;1-6H;2*2-4H,1H3;1H3,(H,6,7);3*1H4;1H/q4*+1;;;;;;;;;;.
What are the key properties of bis(2,2-difluoro-1-imidazol-1-ylpropan-1-one);2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;1,4-dioxaspiro[4.5]decan-3-ylmethanol;1,4-dioxaspiro[4.5]decan-3-ylmethyl 2,2-difluoropropanoate;methane;tetrakis(triphenylsulfanium);hydroiodide?
bis(2,2-difluoro-1-imidazol-1-ylpropan-1-one);2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;1,4-dioxaspiro[4.5]decan-3-ylmethanol;1,4-dioxaspiro[4.5]decan-3-ylmethyl 2,2-difluoropropanoate;methane;tetrakis(triphenylsulfanium);hydroiodide has a molecular weight of 2258.53 g/mol, XLogP of 28.65, 19 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,2-difluoro-1-imidazol-1-ylpropan-1-one);2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;1,4-dioxaspiro[4.5]decan-3-ylmethanol;1,4-dioxaspiro[4.5]decan-3-ylmethyl 2,2-difluoropropanoate;methane;tetrakis(triphenylsulfanium);hydroiodide is sourced from PubChem (CID 161037684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).