dicesium;1H-benzimidazol-2-yl-[4-[5-(cyclohexen-1-yl)pyrimidin-4-yl]oxyphenyl]methanone;1H-benzimidazol-2-yl-(4-hydroxyphenyl)methanone;4-chloro-5-(cyclohexen-1-yl)pyrimidine;4-chloro-5-iodopyrimidine;2-(cyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;hydride;oxido formate

C65H66BCl2Cs2IN10O9 — CID 157180082

IUPACdicesium;1H-benzimidazol-2-yl-[4-[5-(cyclohexen-1-yl)pyrimidin-4-yl]oxyphenyl]methanone;1H-benzimidazol-2-yl-(4-hydroxyphenyl)methanone;4-chloro-5-(cyclohexen-1-yl)pyrimidine;4-chloro-5-iodopyrimidine;2-(cyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;hydride;oxido formate
SMILESCC1(C)OB(C2=CCCCC2)OC1(C)C.Clc1ncncc1C1=CCCCC1.Clc1ncncc1I.O=C(c1ccc(O)cc1)c1nc2ccccc2[nH]1.O=C(c1ccc(Oc2ncncc2C2=CCCCC2)cc1)c1nc2ccccc2[nH]1.O=CO[O-].[Cs+].[Cs+].[H-]
InChIInChI=1S/C24H20N4O2.C14H10N2O2.C12H21BO2.C10H11ClN2.C4H2ClIN2.CH2O3.2Cs.H/c29-22(23-27-20-8-4-5-9-21(20)28-23)17-10-12-18(13-11-17)30-24-19(14-25-15-26-24)16-6-2-1-3-7-16;17-10-7-5-9(6-8-10)13(18)14-15-11-3-1-2-4-12(11)16-14;1-11(2)12(3,4)15-13(14-11)10-8-6-5-7-9-10;11-10-9(6-12-7-13-10)8-4-2-1-3-5-8;5-4-3(6)1-7-2-8-4;2-1-4-3;;;/h4-6,8-15H,1-3,7H2,(H,27,28);1-8,17H,(H,15,16);8H,5-7,9H2,1-4H3;4,6-7H,1-3,5H2;1-2H;1,3H;;;/q;;;;;;2*+1;-1/p-1
InChIKeyIMXLJXFNSVXLFA-UHFFFAOYSA-M
MW1605.74 g/mol
LogP8.33
Rot. Bonds10

About dicesium;1H-benzimidazol-2-yl-[4-[5-(cyclohexen-1-yl)pyrimidin-4-yl]oxyphenyl]methanone;1H-benzimidazol-2-yl-(4-hydroxyphenyl)methanone;4-chloro-5-(cyclohexen-1-yl)pyrimidine;4-chloro-5-iodopyrimidine;2-(cyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;hydride;oxido formate

dicesium;1H-benzimidazol-2-yl-[4-[5-(cyclohexen-1-yl)pyrimidin-4-yl]oxyphenyl]methanone;1H-benzimidazol-2-yl-(4-hydroxyphenyl)methanone;4-chloro-5-(cyclohexen-1-yl)pyrimidine;4-chloro-5-iodopyrimidine;2-(cyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;hydride;oxido formate (PubChem CID 157180082) has the molecular formula C65H66BCl2Cs2IN10O9 and a molecular weight of 1605.74 g/mol. Its IUPAC name is dicesium;1H-benzimidazol-2-yl-[4-[5-(cyclohexen-1-yl)pyrimidin-4-yl]oxyphenyl]methanone;1H-benzimidazol-2-yl-(4-hydroxyphenyl)methanone;4-chloro-5-(cyclohexen-1-yl)pyrimidine;4-chloro-5-iodopyrimidine;2-(cyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;hydride;oxido formate.

Molecular Properties

Compound Namedicesium;1H-benzimidazol-2-yl-[4-[5-(cyclohexen-1-yl)pyrimidin-4-yl]oxyphenyl]methanone;1H-benzimidazol-2-yl-(4-hydroxyphenyl)methanone;4-chloro-5-(cyclohexen-1-yl)pyrimidine;4-chloro-5-iodopyrimidine;2-(cyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;hydride;oxido formate
PubChem CID157180082
Molecular FormulaC65H66BCl2Cs2IN10O9
Molecular Weight1605.74 g/mol
Exact Mass1604.16
IUPAC Namedicesium;1H-benzimidazol-2-yl-[4-[5-(cyclohexen-1-yl)pyrimidin-4-yl]oxyphenyl]methanone;1H-benzimidazol-2-yl-(4-hydroxyphenyl)methanone;4-chloro-5-(cyclohexen-1-yl)pyrimidine;4-chloro-5-iodopyrimidine;2-(cyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;hydride;oxido formate
SMILESCC1(C)OB(C2=CCCCC2)OC1(C)C.Clc1ncncc1C1=CCCCC1.Clc1ncncc1I.O=C(c1ccc(O)cc1)c1nc2ccccc2[nH]1.O=C(c1ccc(Oc2ncncc2C2=CCCCC2)cc1)c1nc2ccccc2[nH]1.O=CO[O-].[Cs+].[Cs+].[H-]
InChIInChI=1S/C24H20N4O2.C14H10N2O2.C12H21BO2.C10H11ClN2.C4H2ClIN2.CH2O3.2Cs.H/c29-22(23-27-20-8-4-5-9-21(20)28-23)17-10-12-18(13-11-17)30-24-19(14-25-15-26-24)16-6-2-1-3-7-16;17-10-7-5-9(6-8-10)13(18)14-15-11-3-1-2-4-12(11)16-14;1-11(2)12(3,4)15-13(14-11)10-8-6-5-7-9-10;11-10-9(6-12-7-13-10)8-4-2-1-3-5-8;5-4-3(6)1-7-2-8-4;2-1-4-3;;;/h4-6,8-15H,1-3,7H2,(H,27,28);1-8,17H,(H,15,16);8H,5-7,9H2,1-4H3;4,6-7H,1-3,5H2;1-2H;1,3H;;;/q;;;;;;2*+1;-1/p-1
InChIKeyIMXLJXFNSVXLFA-UHFFFAOYSA-M
XLogP8.33
TPSA266.12 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds10
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001605.74
LogP ≤ 58.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

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Related Compounds

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
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
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
dicesium;1H-benzimidazol-2-yl-[4-[[3-(4-hydroxycyclohexyl)-2-pyridinyl]oxy]phenyl]methanone;1H-benzimidazol-2-yl-(4-hydroxyphenyl)methanone;4-(2-fluoro-3-pyridinyl)cyclohexan-1-ol;hydride;oxido formate
CID 157414398
tetracesium;bis(1H-benzimidazol-2-yl-[4-[3-(4-hydroxy-4-methylcyclohexyl)pyrazin-2-yl]oxyphenyl]methanone);bis(1H-benzimidazol-2-yl-(4-hydroxyphenyl)methanone);4-(3-chloropyrazin-2-yl)cyclohexan-1-one;bis(4-(3-chloropyrazin-2-yl)-1-methylcyclohexan-1-ol);hydride;methane;oxido formate
CID 157476857
dicesium;1H-benzimidazol-2-yl-(4-hydroxyphenyl)methanone;1H-benzimidazol-2-yl-[4-[[3-(1-oxaspiro[3.5]nonan-7-yl)-2-pyridinyl]oxy]phenyl]methanone;2-fluoro-3-(1-oxaspiro[3.5]nonan-7-yl)pyridine;4-(2-fluoro-3-pyridinyl)cyclohexan-1-one;hydride;oxido formate
CID 157637820
tetracesium;1H-benzimidazol-2-yl-[4-[[3-[(4S)-4-ethyl-4-hydroxycyclohexen-1-yl]-2-pyridinyl]oxy]phenyl]methanone;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;methane;oxido formate
CID 157733329
tetracesium;bis(1H-benzimidazol-2-yl-[4-[3-(4-hydroxy-4-methylcyclohexyl)pyrazin-2-yl]oxyphenyl]methanone);bis(1H-benzimidazol-2-yl-(4-hydroxyphenyl)methanone);4-(3-chloropyrazin-2-yl)cyclohexan-1-one;bis(4-(3-chloropyrazin-2-yl)-1-methylcyclohexan-1-ol);hydride;oxido formate
CID 157885937
1H-benzimidazol-2-yl-[4-(3-cyclopentylpyrazin-2-yl)oxyphenyl]methanone;1H-benzimidazol-2-yl-(4-hydroxyphenyl)methanone;2-chloro-3-cyclopentylpyrazine;2,3-dichloropyrazine;iodocyclopentane;methylcyclopentane
CID 158415455
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
1H-benzimidazol-2-yl-[4-(3-cyclopentylpyrazin-2-yl)oxyphenyl]methanone;1H-benzimidazol-2-yl-(4-hydroxyphenyl)methanone;2-chloro-3-cyclopentylpyrazine;cyclopentane;2,3-dichloropyrazine;iodocyclopentane;iodozinc(1+)
CID 158686324

Frequently Asked Questions

What is the IUPAC name of dicesium;1H-benzimidazol-2-yl-[4-[5-(cyclohexen-1-yl)pyrimidin-4-yl]oxyphenyl]methanone;1H-benzimidazol-2-yl-(4-hydroxyphenyl)methanone;4-chloro-5-(cyclohexen-1-yl)pyrimidine;4-chloro-5-iodopyrimidine;2-(cyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;hydride;oxido formate?
The IUPAC name of dicesium;1H-benzimidazol-2-yl-[4-[5-(cyclohexen-1-yl)pyrimidin-4-yl]oxyphenyl]methanone;1H-benzimidazol-2-yl-(4-hydroxyphenyl)methanone;4-chloro-5-(cyclohexen-1-yl)pyrimidine;4-chloro-5-iodopyrimidine;2-(cyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;hydride;oxido formate (CID 157180082) is dicesium;1H-benzimidazol-2-yl-[4-[5-(cyclohexen-1-yl)pyrimidin-4-yl]oxyphenyl]methanone;1H-benzimidazol-2-yl-(4-hydroxyphenyl)methanone;4-chloro-5-(cyclohexen-1-yl)pyrimidine;4-chloro-5-iodopyrimidine;2-(cyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;hydride;oxido formate.
What is the SMILES notation for dicesium;1H-benzimidazol-2-yl-[4-[5-(cyclohexen-1-yl)pyrimidin-4-yl]oxyphenyl]methanone;1H-benzimidazol-2-yl-(4-hydroxyphenyl)methanone;4-chloro-5-(cyclohexen-1-yl)pyrimidine;4-chloro-5-iodopyrimidine;2-(cyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;hydride;oxido formate?
The canonical SMILES for dicesium;1H-benzimidazol-2-yl-[4-[5-(cyclohexen-1-yl)pyrimidin-4-yl]oxyphenyl]methanone;1H-benzimidazol-2-yl-(4-hydroxyphenyl)methanone;4-chloro-5-(cyclohexen-1-yl)pyrimidine;4-chloro-5-iodopyrimidine;2-(cyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;hydride;oxido formate is CC1(C)OB(C2=CCCCC2)OC1(C)C.Clc1ncncc1C1=CCCCC1.Clc1ncncc1I.O=C(c1ccc(O)cc1)c1nc2ccccc2[nH]1.O=C(c1ccc(Oc2ncncc2C2=CCCCC2)cc1)c1nc2ccccc2[nH]1.O=CO[O-].[Cs+].[Cs+].[H-].
What is the InChIKey of dicesium;1H-benzimidazol-2-yl-[4-[5-(cyclohexen-1-yl)pyrimidin-4-yl]oxyphenyl]methanone;1H-benzimidazol-2-yl-(4-hydroxyphenyl)methanone;4-chloro-5-(cyclohexen-1-yl)pyrimidine;4-chloro-5-iodopyrimidine;2-(cyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;hydride;oxido formate?
The InChIKey is IMXLJXFNSVXLFA-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H20N4O2.C14H10N2O2.C12H21BO2.C10H11ClN2.C4H2ClIN2.CH2O3.2Cs.H/c29-22(23-27-20-8-4-5-9-21(20)28-23)17-10-12-18(13-11-17)30-24-19(14-25-15-26-24)16-6-2-1-3-7-16;17-10-7-5-9(6-8-10)13(18)14-15-11-3-1-2-4-12(11)16-14;1-11(2)12(3,4)15-13(14-11)10-8-6-5-7-9-10;11-10-9(6-12-7-13-10)8-4-2-1-3-5-8;5-4-3(6)1-7-2-8-4;2-1-4-3;;;/h4-6,8-15H,1-3,7H2,(H,27,28);1-8,17H,(H,15,16);8H,5-7,9H2,1-4H3;4,6-7H,1-3,5H2;1-2H;1,3H;;;/q;;;;;;2*+1;-1/p-1.
What are the key properties of dicesium;1H-benzimidazol-2-yl-[4-[5-(cyclohexen-1-yl)pyrimidin-4-yl]oxyphenyl]methanone;1H-benzimidazol-2-yl-(4-hydroxyphenyl)methanone;4-chloro-5-(cyclohexen-1-yl)pyrimidine;4-chloro-5-iodopyrimidine;2-(cyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;hydride;oxido formate?
dicesium;1H-benzimidazol-2-yl-[4-[5-(cyclohexen-1-yl)pyrimidin-4-yl]oxyphenyl]methanone;1H-benzimidazol-2-yl-(4-hydroxyphenyl)methanone;4-chloro-5-(cyclohexen-1-yl)pyrimidine;4-chloro-5-iodopyrimidine;2-(cyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;hydride;oxido formate has a molecular weight of 1605.74 g/mol, XLogP of 8.33, 10 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for dicesium;1H-benzimidazol-2-yl-[4-[5-(cyclohexen-1-yl)pyrimidin-4-yl]oxyphenyl]methanone;1H-benzimidazol-2-yl-(4-hydroxyphenyl)methanone;4-chloro-5-(cyclohexen-1-yl)pyrimidine;4-chloro-5-iodopyrimidine;2-(cyclohexen-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;hydride;oxido formate is sourced from PubChem (CID 157180082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).