tetracesium;bis(1H-benzimidazol-2-yl-[4-[[3-(4-ethyl-4-hydroxycyclohexyl)-2-pyridinyl]oxy]phenyl]methanone);bis(1H-benzimidazol-2-yl-(4-hydroxyphenyl)methanone);bis(1-ethyl-4-(2-fluoro-3-pyridinyl)cyclohexan-1-ol);4-(2-fluoro-3-pyridinyl)cyclohexan-1-one;hydride;oxido formate

C121H126Cs4F3N13O19 — CID 158433016

IUPACtetracesium;bis(1H-benzimidazol-2-yl-[4-[[3-(4-ethyl-4-hydroxycyclohexyl)-2-pyridinyl]oxy]phenyl]methanone);bis(1H-benzimidazol-2-yl-(4-hydroxyphenyl)methanone);bis(1-ethyl-4-(2-fluoro-3-pyridinyl)cyclohexan-1-ol);4-(2-fluoro-3-pyridinyl)cyclohexan-1-one;hydride;oxido formate
SMILESCCC1(O)CCC(c2cccnc2F)CC1.CCC1(O)CCC(c2cccnc2F)CC1.CCC1(O)CCC(c2cccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)CC1.CCC1(O)CCC(c2cccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)CC1.O=C(c1ccc(O)cc1)c1nc2ccccc2[nH]1.O=C(c1ccc(O)cc1)c1nc2ccccc2[nH]1.O=C1CCC(c2cccnc2F)CC1.O=CO[O-].O=CO[O-].[Cs+].[Cs+].[Cs+].[Cs+].[H-].[H-]
InChIInChI=1S/2C27H27N3O3.2C14H10N2O2.2C13H18FNO.C11H12FNO.2CH2O3.4Cs.2H/c2*1-2-27(32)15-13-18(14-16-27)21-6-5-17-28-26(21)33-20-11-9-19(10-12-20)24(31)25-29-22-7-3-4-8-23(22)30-25;2*17-10-7-5-9(6-8-10)13(18)14-15-11-3-1-2-4-12(11)16-14;2*1-2-13(16)7-5-10(6-8-13)11-4-3-9-15-12(11)14;12-11-10(2-1-7-13-11)8-3-5-9(14)6-4-8;2*2-1-4-3;;;;;;/h2*3-12,17-18,32H,2,13-16H2,1H3,(H,29,30);2*1-8,17H,(H,15,16);2*3-4,9-10,16H,2,5-8H2,1H3;1-2,7-8H,3-6H2;2*1,3H;;;;;;/q;;;;;;;;;4*+1;2*-1/p-2
InChIKeyBLCVFMGODUMLRV-UHFFFAOYSA-L
MW2655.02 g/mol
LogP10.16
Rot. Bonds23

About tetracesium;bis(1H-benzimidazol-2-yl-[4-[[3-(4-ethyl-4-hydroxycyclohexyl)-2-pyridinyl]oxy]phenyl]methanone);bis(1H-benzimidazol-2-yl-(4-hydroxyphenyl)methanone);bis(1-ethyl-4-(2-fluoro-3-pyridinyl)cyclohexan-1-ol);4-(2-fluoro-3-pyridinyl)cyclohexan-1-one;hydride;oxido formate

tetracesium;bis(1H-benzimidazol-2-yl-[4-[[3-(4-ethyl-4-hydroxycyclohexyl)-2-pyridinyl]oxy]phenyl]methanone);bis(1H-benzimidazol-2-yl-(4-hydroxyphenyl)methanone);bis(1-ethyl-4-(2-fluoro-3-pyridinyl)cyclohexan-1-ol);4-(2-fluoro-3-pyridinyl)cyclohexan-1-one;hydride;oxido formate (PubChem CID 158433016) has the molecular formula C121H126Cs4F3N13O19 and a molecular weight of 2655.02 g/mol. Its IUPAC name is tetracesium;bis(1H-benzimidazol-2-yl-[4-[[3-(4-ethyl-4-hydroxycyclohexyl)-2-pyridinyl]oxy]phenyl]methanone);bis(1H-benzimidazol-2-yl-(4-hydroxyphenyl)methanone);bis(1-ethyl-4-(2-fluoro-3-pyridinyl)cyclohexan-1-ol);4-(2-fluoro-3-pyridinyl)cyclohexan-1-one;hydride;oxido formate.

Molecular Properties

Compound Nametetracesium;bis(1H-benzimidazol-2-yl-[4-[[3-(4-ethyl-4-hydroxycyclohexyl)-2-pyridinyl]oxy]phenyl]methanone);bis(1H-benzimidazol-2-yl-(4-hydroxyphenyl)methanone);bis(1-ethyl-4-(2-fluoro-3-pyridinyl)cyclohexan-1-ol);4-(2-fluoro-3-pyridinyl)cyclohexan-1-one;hydride;oxido formate
PubChem CID158433016
Molecular FormulaC121H126Cs4F3N13O19
Molecular Weight2655.02 g/mol
Exact Mass2653.55
IUPAC Nametetracesium;bis(1H-benzimidazol-2-yl-[4-[[3-(4-ethyl-4-hydroxycyclohexyl)-2-pyridinyl]oxy]phenyl]methanone);bis(1H-benzimidazol-2-yl-(4-hydroxyphenyl)methanone);bis(1-ethyl-4-(2-fluoro-3-pyridinyl)cyclohexan-1-ol);4-(2-fluoro-3-pyridinyl)cyclohexan-1-one;hydride;oxido formate
SMILESCCC1(O)CCC(c2cccnc2F)CC1.CCC1(O)CCC(c2cccnc2F)CC1.CCC1(O)CCC(c2cccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)CC1.CCC1(O)CCC(c2cccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)CC1.O=C(c1ccc(O)cc1)c1nc2ccccc2[nH]1.O=C(c1ccc(O)cc1)c1nc2ccccc2[nH]1.O=C1CCC(c2cccnc2F)CC1.O=CO[O-].O=CO[O-].[Cs+].[Cs+].[Cs+].[Cs+].[H-].[H-]
InChIInChI=1S/2C27H27N3O3.2C14H10N2O2.2C13H18FNO.C11H12FNO.2CH2O3.4Cs.2H/c2*1-2-27(32)15-13-18(14-16-27)21-6-5-17-28-26(21)33-20-11-9-19(10-12-20)24(31)25-29-22-7-3-4-8-23(22)30-25;2*17-10-7-5-9(6-8-10)13(18)14-15-11-3-1-2-4-12(11)16-14;2*1-2-13(16)7-5-10(6-8-13)11-4-3-9-15-12(11)14;12-11-10(2-1-7-13-11)8-3-5-9(14)6-4-8;2*2-1-4-3;;;;;;/h2*3-12,17-18,32H,2,13-16H2,1H3,(H,29,30);2*1-8,17H,(H,15,16);2*3-4,9-10,16H,2,5-8H2,1H3;1-2,7-8H,3-6H2;2*1,3H;;;;;;/q;;;;;;;;;4*+1;2*-1/p-2
InChIKeyBLCVFMGODUMLRV-UHFFFAOYSA-L
XLogP10.16
TPSA503.08 Ų
H-Bond Donors10
H-Bond Acceptors28
Rotatable Bonds23
Heavy Atoms160
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002655.02
LogP ≤ 510.16
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze tetracesium;bis(1H-benzimidazol-2-yl-[4-[[3-(4-ethyl-4-hydroxycyclohexyl)-2-pyridinyl]oxy]phenyl]methanone);bis(1H-benzimidazol-2-yl-(4-hydroxyphenyl)methanone);bis(1-ethyl-4-(2-fluoro-3-pyridinyl)cyclohexan-1-ol);4-(2-fluoro-3-pyridinyl)cyclohexan-1-one;hydride;oxido formate with MolForge

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Launch Full Analysis

Related Compounds

1H-benzimidazol-2-yl-[4-[3-[4-hydroxy-4-(trifluoromethyl)cyclohexyl]pyridin-2-yl]oxyphenyl]methanone
CID 59326902
4-[3-[4-[1H-benzimidazol-2-yl(difluoro)methyl]phenoxy]pyrazin-2-yl]morpholine;1H-benzimidazol-2-yl-[4-[3-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]pyrazin-2-yl]oxyphenyl]methanone
CID 67384173
[4-[[3-[1-[[4-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-5-(2-fluoro-4-pyridinyl)pyrimidin-2-yl]oxymethyl]piperidin-4-yl]-2-pyridinyl]oxy]phenyl]-(1H-benzimidazol-2-yl)methanone
CID 90889449
1H-benzimidazol-2-yl-(4-hydroxyphenyl)methanone;1,4-dioxaspiro[4.5]decan-8-one;3-(1,4-dioxaspiro[4.5]decan-8-yl)-2-fluoropyridine;3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-2-fluoropyridine;1,4-dioxaspiro[4.5]dec-7-en-8-yl trifluoromethanesulfonate;(2-fluoro-3-pyridinyl)boronic acid;4-(2-fluoro-3-pyridinyl)cyclohexan-1-one;tris(4-(2-fluoro-3-pyridinyl)-1-methylcyclohexan-1-ol);hydrochloride
CID 157191845
tetracesium;1H-benzimidazol-2-yl-[4-[[3-(4-hydroxy-4-methylcyclohexyl)-2-pyridinyl]oxy]phenyl]methanone;bis(1H-benzimidazol-2-yl-(4-hydroxyphenyl)methanone);1H-benzimidazol-2-yl-[4-[[3-[4-hydroxy-4-(trifluoromethyl)cyclohexyl]-2-pyridinyl]oxy]phenyl]methanone;4-(2-fluoro-3-pyridinyl)cyclohexan-1-one;4-(2-fluoro-3-pyridinyl)-1-methylcyclohexan-1-ol;4-(2-fluoro-3-pyridinyl)-1-(trifluoromethyl)cyclohexan-1-ol;hydride;oxido formate
CID 158661985
CID 159531959
CID 159531959
dicesium;1H-benzimidazol-2-yl-(4-hydroxyphenyl)methanone;1H-benzimidazol-2-yl-[4-[[3-(oxepan-4-yl)-2-pyridinyl]oxy]phenyl]methanone;2-fluoro-3-(2,3,4,7-tetrahydrooxepin-5-yl)pyridine;2-fluoro-3-(2,3,6,7-tetrahydrooxepin-4-yl)pyridine;hydride;oxan-4-one;oxepan-4-one;oxido formate;2,3,4,7-tetrahydrooxepin-5-yl trifluoromethanesulfonate;2,3,6,7-tetrahydrooxepin-4-yl trifluoromethanesulfonate
CID 159787564
tetracesium;bis(1H-benzimidazol-2-yl-(4-hydroxyphenyl)methanone);bis(1H-benzimidazol-2-yl-[4-[[3-[4-hydroxy-4-(trifluoromethyl)cyclohexyl]-2-pyridinyl]oxy]phenyl]methanone);4-(2-fluoro-3-pyridinyl)cyclohexan-1-one;bis(4-(2-fluoro-3-pyridinyl)-1-(trifluoromethyl)cyclohexan-1-ol);hydride;methane;oxido formate
CID 160133910
CID 160456055
CID 160456055
dicesium;1H-benzimidazol-2-yl-(4-hydroxyphenyl)methanone;1H-benzimidazol-2-yl-[4-[[3-(oxepan-4-yl)-2-pyridinyl]oxy]phenyl]methanone;2-fluoro-3-(2,3,4,7-tetrahydrooxepin-5-yl)pyridine;2-fluoro-3-(2,3,6,7-tetrahydrooxepin-4-yl)pyridine;hydride;methane;oxan-4-one;oxepan-4-one;oxido formate;2,3,4,7-tetrahydrooxepin-5-yl trifluoromethanesulfonate;2,3,6,7-tetrahydrooxepin-4-yl trifluoromethanesulfonate
CID 160479484
dicesium;1-[3-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone;1H-benzimidazol-2-yl-(4-hydroxyphenyl)methanone;tert-butyl 5-(2-fluoro-3-pyridinyl)-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 3-oxopiperidine-1-carboxylate;tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-pyridine-1-carboxylate;tert-butyl 5-(trifluoromethylsulfonyloxy)-3,4-dihydro-2H-pyridine-1-carboxylate;2-fluoro-3-iodopyridine;1-[3-(2-fluoro-3-pyridinyl)piperidin-1-yl]ethanone;hydride;oxido formate;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane
CID 161761054
[1-[2-[3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-7-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-imidazo[4,5-b]pyridin-5-yl]-2-methylpropan-2-yl] 4-[7-[1-[4-(trifluoromethoxy)benzoyl]piperidin-4-yl]-1H-imidazo[4,5-b]pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 174182298

Frequently Asked Questions

What is the IUPAC name of tetracesium;bis(1H-benzimidazol-2-yl-[4-[[3-(4-ethyl-4-hydroxycyclohexyl)-2-pyridinyl]oxy]phenyl]methanone);bis(1H-benzimidazol-2-yl-(4-hydroxyphenyl)methanone);bis(1-ethyl-4-(2-fluoro-3-pyridinyl)cyclohexan-1-ol);4-(2-fluoro-3-pyridinyl)cyclohexan-1-one;hydride;oxido formate?
The IUPAC name of tetracesium;bis(1H-benzimidazol-2-yl-[4-[[3-(4-ethyl-4-hydroxycyclohexyl)-2-pyridinyl]oxy]phenyl]methanone);bis(1H-benzimidazol-2-yl-(4-hydroxyphenyl)methanone);bis(1-ethyl-4-(2-fluoro-3-pyridinyl)cyclohexan-1-ol);4-(2-fluoro-3-pyridinyl)cyclohexan-1-one;hydride;oxido formate (CID 158433016) is tetracesium;bis(1H-benzimidazol-2-yl-[4-[[3-(4-ethyl-4-hydroxycyclohexyl)-2-pyridinyl]oxy]phenyl]methanone);bis(1H-benzimidazol-2-yl-(4-hydroxyphenyl)methanone);bis(1-ethyl-4-(2-fluoro-3-pyridinyl)cyclohexan-1-ol);4-(2-fluoro-3-pyridinyl)cyclohexan-1-one;hydride;oxido formate.
What is the SMILES notation for tetracesium;bis(1H-benzimidazol-2-yl-[4-[[3-(4-ethyl-4-hydroxycyclohexyl)-2-pyridinyl]oxy]phenyl]methanone);bis(1H-benzimidazol-2-yl-(4-hydroxyphenyl)methanone);bis(1-ethyl-4-(2-fluoro-3-pyridinyl)cyclohexan-1-ol);4-(2-fluoro-3-pyridinyl)cyclohexan-1-one;hydride;oxido formate?
The canonical SMILES for tetracesium;bis(1H-benzimidazol-2-yl-[4-[[3-(4-ethyl-4-hydroxycyclohexyl)-2-pyridinyl]oxy]phenyl]methanone);bis(1H-benzimidazol-2-yl-(4-hydroxyphenyl)methanone);bis(1-ethyl-4-(2-fluoro-3-pyridinyl)cyclohexan-1-ol);4-(2-fluoro-3-pyridinyl)cyclohexan-1-one;hydride;oxido formate is CCC1(O)CCC(c2cccnc2F)CC1.CCC1(O)CCC(c2cccnc2F)CC1.CCC1(O)CCC(c2cccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)CC1.CCC1(O)CCC(c2cccnc2Oc2ccc(C(=O)c3nc4ccccc4[nH]3)cc2)CC1.O=C(c1ccc(O)cc1)c1nc2ccccc2[nH]1.O=C(c1ccc(O)cc1)c1nc2ccccc2[nH]1.O=C1CCC(c2cccnc2F)CC1.O=CO[O-].O=CO[O-].[Cs+].[Cs+].[Cs+].[Cs+].[H-].[H-].
What is the InChIKey of tetracesium;bis(1H-benzimidazol-2-yl-[4-[[3-(4-ethyl-4-hydroxycyclohexyl)-2-pyridinyl]oxy]phenyl]methanone);bis(1H-benzimidazol-2-yl-(4-hydroxyphenyl)methanone);bis(1-ethyl-4-(2-fluoro-3-pyridinyl)cyclohexan-1-ol);4-(2-fluoro-3-pyridinyl)cyclohexan-1-one;hydride;oxido formate?
The InChIKey is BLCVFMGODUMLRV-UHFFFAOYSA-L. The full InChI is InChI=1S/2C27H27N3O3.2C14H10N2O2.2C13H18FNO.C11H12FNO.2CH2O3.4Cs.2H/c2*1-2-27(32)15-13-18(14-16-27)21-6-5-17-28-26(21)33-20-11-9-19(10-12-20)24(31)25-29-22-7-3-4-8-23(22)30-25;2*17-10-7-5-9(6-8-10)13(18)14-15-11-3-1-2-4-12(11)16-14;2*1-2-13(16)7-5-10(6-8-13)11-4-3-9-15-12(11)14;12-11-10(2-1-7-13-11)8-3-5-9(14)6-4-8;2*2-1-4-3;;;;;;/h2*3-12,17-18,32H,2,13-16H2,1H3,(H,29,30);2*1-8,17H,(H,15,16);2*3-4,9-10,16H,2,5-8H2,1H3;1-2,7-8H,3-6H2;2*1,3H;;;;;;/q;;;;;;;;;4*+1;2*-1/p-2.
What are the key properties of tetracesium;bis(1H-benzimidazol-2-yl-[4-[[3-(4-ethyl-4-hydroxycyclohexyl)-2-pyridinyl]oxy]phenyl]methanone);bis(1H-benzimidazol-2-yl-(4-hydroxyphenyl)methanone);bis(1-ethyl-4-(2-fluoro-3-pyridinyl)cyclohexan-1-ol);4-(2-fluoro-3-pyridinyl)cyclohexan-1-one;hydride;oxido formate?
tetracesium;bis(1H-benzimidazol-2-yl-[4-[[3-(4-ethyl-4-hydroxycyclohexyl)-2-pyridinyl]oxy]phenyl]methanone);bis(1H-benzimidazol-2-yl-(4-hydroxyphenyl)methanone);bis(1-ethyl-4-(2-fluoro-3-pyridinyl)cyclohexan-1-ol);4-(2-fluoro-3-pyridinyl)cyclohexan-1-one;hydride;oxido formate has a molecular weight of 2655.02 g/mol, XLogP of 10.16, 23 rotatable bonds, 10 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for tetracesium;bis(1H-benzimidazol-2-yl-[4-[[3-(4-ethyl-4-hydroxycyclohexyl)-2-pyridinyl]oxy]phenyl]methanone);bis(1H-benzimidazol-2-yl-(4-hydroxyphenyl)methanone);bis(1-ethyl-4-(2-fluoro-3-pyridinyl)cyclohexan-1-ol);4-(2-fluoro-3-pyridinyl)cyclohexan-1-one;hydride;oxido formate is sourced from PubChem (CID 158433016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).