dicyclohexylmethanol;dicyclohexylmethyl 2,2-difluoropropanoate;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;bis(triphenylsulfanium);iodide

C75H90F4IN4O6S2+ — CID 157183268

IUPACdicyclohexylmethanol;dicyclohexylmethyl 2,2-difluoropropanoate;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;bis(triphenylsulfanium);iodide
SMILESCC(F)(F)C(=O)O.CC(F)(F)C(=O)OC(C1CCCCC1)C1CCCCC1.O=C(n1ccnc1)n1ccnc1.OC(C1CCCCC1)C1CCCCC1.[I-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C18H15S.C16H26F2O2.C13H24O.C7H6N4O.C3H4F2O2.HI/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-16(17,18)15(19)20-14(12-8-4-2-5-9-12)13-10-6-3-7-11-13;14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;12-7(10-3-1-8-5-10)11-4-2-9-6-11;1-3(4,5)2(6)7;/h2*1-15H;12-14H,2-11H2,1H3;11-14H,1-10H2;1-6H;1H3,(H,6,7);1H/q2*+1;;;;;/p-1
InChIKeyHIXAEBYSHKJIIW-UHFFFAOYSA-M
MW1410.60 g/mol
LogP16.11
Rot. Bonds13

About dicyclohexylmethanol;dicyclohexylmethyl 2,2-difluoropropanoate;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;bis(triphenylsulfanium);iodide

dicyclohexylmethanol;dicyclohexylmethyl 2,2-difluoropropanoate;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;bis(triphenylsulfanium);iodide (PubChem CID 157183268) has the molecular formula C75H90F4IN4O6S2+ and a molecular weight of 1410.60 g/mol. Its IUPAC name is dicyclohexylmethanol;dicyclohexylmethyl 2,2-difluoropropanoate;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;bis(triphenylsulfanium);iodide.

Molecular Properties

Compound Namedicyclohexylmethanol;dicyclohexylmethyl 2,2-difluoropropanoate;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;bis(triphenylsulfanium);iodide
PubChem CID157183268
Molecular FormulaC75H90F4IN4O6S2+
Molecular Weight1410.60 g/mol
Exact Mass1409.53
IUPAC Namedicyclohexylmethanol;dicyclohexylmethyl 2,2-difluoropropanoate;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;bis(triphenylsulfanium);iodide
SMILESCC(F)(F)C(=O)O.CC(F)(F)C(=O)OC(C1CCCCC1)C1CCCCC1.O=C(n1ccnc1)n1ccnc1.OC(C1CCCCC1)C1CCCCC1.[I-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C18H15S.C16H26F2O2.C13H24O.C7H6N4O.C3H4F2O2.HI/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-16(17,18)15(19)20-14(12-8-4-2-5-9-12)13-10-6-3-7-11-13;14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;12-7(10-3-1-8-5-10)11-4-2-9-6-11;1-3(4,5)2(6)7;/h2*1-15H;12-14H,2-11H2,1H3;11-14H,1-10H2;1-6H;1H3,(H,6,7);1H/q2*+1;;;;;/p-1
InChIKeyHIXAEBYSHKJIIW-UHFFFAOYSA-M
XLogP16.11
TPSA136.54 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001410.60
LogP ≤ 516.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze dicyclohexylmethanol;dicyclohexylmethyl 2,2-difluoropropanoate;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;bis(triphenylsulfanium);iodide 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

2,2-Difluoro-1-imidazol-1-ylpropan-1-one;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;diiodo(iodoiodanuidyl)-lambda3-iodane;5-(1-ethoxyethoxymethyl)adamantan-2-ol;[5-(1-ethoxyethoxymethyl)-2-adamantyl] 2,2-difluoropropanoate;tris(triphenylsulfanium)
CID 157165803
2,2-Difluoro-1-imidazol-1-ylpropan-1-one;(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 4-hydroxyadamantane-1-carboxylate;bis(triphenylsulfanium)
CID 157290376
Bis[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)butanedioate;bis[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethyl] 2-hydroxybutanedioate;2,2-difluoro-1-imidazol-1-ylpropan-1-one;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanol;tris(triphenylsulfanium);iodide
CID 157537527
Bis[[[[[[[[[[[[[[[[[[[(diiodo-lambda3-iodanyl)-iodo-lambda3-iodanyl]-iodo-lambda3-iodanyl]-iodo-lambda3-iodanyl]-iodo-lambda3-iodanyl]-iodo-lambda3-iodanyl]-iodo-lambda3-iodanyl]-iodo-lambda3-iodanyl]-iodo-lambda3-iodanyl]-iodo-lambda3-iodanyl]-iodo-lambda3-iodanyl]-iodo-lambda3-iodanyl]-iodo-lambda3-iodanyl]-iodo-lambda3-iodanyl]-iodo-lambda3-iodanyl]-iodo-lambda3-iodanyl]-iodo-lambda3-iodanyl]-iodo-lambda3-iodanyl]-iodo-lambda3-iodanyl]-iodo-lambda3-iodanyl]-iodo-lambda3-iodane;cyclopropylmethanol;[3-[3-(cyclopropylmethoxy)-2-oxopropyl]-1-adamantyl]methyl 2,2-difluoropropanoate;[3-(2-imidazol-1-yl-2-oxoethyl)-1-adamantyl]methyl 2,2-difluoropropanoate;bis(triphenylsulfanium)
CID 157566383
Disodium;2,2-difluoroethanol;bis(2,2-difluoropropan-1-ol);2,2-difluoropropyl (3-hydroxy-1-adamantyl)methyl carbonate;ethyl 2,2-difluoroacetate;(3-hydroxy-1-adamantyl)methyl imidazole-1-carboxylate;bis(sulfur trioxide);tetrakis(triphenylsulfanium);triiodide;hydrochloride
CID 157878909
4-(4-Butylcyclohexyl)cyclohexan-1-ol;[4-(4-butylcyclohexyl)cyclohexyl] 2,2-difluoropropyl carbonate;2,2-difluoropropan-1-ol;di(imidazol-1-yl)methanone;methane;bis(triphenylsulfanium)
CID 157971519
Bis(4-tert-butylphenyl)iodanium;2,2-difluoropropanoic acid;[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] imidazole-1-carboxylate;triphenylsulfanium
CID 158018362
CID 158031626
CID 158031626
2,2-Difluoro-1-imidazol-1-ylpropan-1-one;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;methane;bis(triphenylsulfanium)
CID 158044954
Bis(4-fluorophenyl)methanol;bis(4-fluorophenyl)methyl 2,2-difluoropropanoate;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;methane;bis(tris(4-fluorophenyl)sulfanium)
CID 158134505
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
2-(2,2-Difluoropropanoyloxy)ethyl imidazole-1-carboxylate;[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] imidazole-1-carboxylate;(1-methylpiperidin-4-yl) 2,2-difluoropropanoate;tris(triphenylsulfanium);tris(4-methylphenyl)sulfanium
CID 158214931

Frequently Asked Questions

What is the IUPAC name of dicyclohexylmethanol;dicyclohexylmethyl 2,2-difluoropropanoate;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;bis(triphenylsulfanium);iodide?
The IUPAC name of dicyclohexylmethanol;dicyclohexylmethyl 2,2-difluoropropanoate;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;bis(triphenylsulfanium);iodide (CID 157183268) is dicyclohexylmethanol;dicyclohexylmethyl 2,2-difluoropropanoate;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;bis(triphenylsulfanium);iodide.
What is the SMILES notation for dicyclohexylmethanol;dicyclohexylmethyl 2,2-difluoropropanoate;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;bis(triphenylsulfanium);iodide?
The canonical SMILES for dicyclohexylmethanol;dicyclohexylmethyl 2,2-difluoropropanoate;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;bis(triphenylsulfanium);iodide is CC(F)(F)C(=O)O.CC(F)(F)C(=O)OC(C1CCCCC1)C1CCCCC1.O=C(n1ccnc1)n1ccnc1.OC(C1CCCCC1)C1CCCCC1.[I-].c1ccc([S+](c2ccccc2)c2ccccc2)cc1.c1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of dicyclohexylmethanol;dicyclohexylmethyl 2,2-difluoropropanoate;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;bis(triphenylsulfanium);iodide?
The InChIKey is HIXAEBYSHKJIIW-UHFFFAOYSA-M. The full InChI is InChI=1S/2C18H15S.C16H26F2O2.C13H24O.C7H6N4O.C3H4F2O2.HI/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-16(17,18)15(19)20-14(12-8-4-2-5-9-12)13-10-6-3-7-11-13;14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12;12-7(10-3-1-8-5-10)11-4-2-9-6-11;1-3(4,5)2(6)7;/h2*1-15H;12-14H,2-11H2,1H3;11-14H,1-10H2;1-6H;1H3,(H,6,7);1H/q2*+1;;;;;/p-1.
What are the key properties of dicyclohexylmethanol;dicyclohexylmethyl 2,2-difluoropropanoate;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;bis(triphenylsulfanium);iodide?
dicyclohexylmethanol;dicyclohexylmethyl 2,2-difluoropropanoate;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;bis(triphenylsulfanium);iodide has a molecular weight of 1410.60 g/mol, XLogP of 16.11, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dicyclohexylmethanol;dicyclohexylmethyl 2,2-difluoropropanoate;2,2-difluoropropanoic acid;di(imidazol-1-yl)methanone;bis(triphenylsulfanium);iodide is sourced from PubChem (CID 157183268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).