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

C117H112Cs4F9N13O19 — CID 158661985

IUPACtetracesium;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
SMILESCC1(O)CCC(c2cccnc2F)CC1.CC1(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=C(c1ccc(Oc2ncccc2C2CCC(O)(C(F)(F)F)CC2)cc1)c1nc2ccccc2[nH]1.O=C1CCC(c2cccnc2F)CC1.O=CO[O-].O=CO[O-].OC1(C(F)(F)F)CCC(c2cccnc2F)CC1.[Cs+].[Cs+].[Cs+].[Cs+].[H-].[H-]
InChIInChI=1S/C26H22F3N3O3.C26H25N3O3.2C14H10N2O2.C12H13F4NO.C12H16FNO.C11H12FNO.2CH2O3.4Cs.2H/c27-26(28,29)25(34)13-11-16(12-14-25)19-4-3-15-30-24(19)35-18-9-7-17(8-10-18)22(33)23-31-20-5-1-2-6-21(20)32-23;1-26(31)14-12-17(13-15-26)20-5-4-16-27-25(20)32-19-10-8-18(9-11-19)23(30)24-28-21-6-2-3-7-22(21)29-24;2*17-10-7-5-9(6-8-10)13(18)14-15-11-3-1-2-4-12(11)16-14;13-10-9(2-1-7-17-10)8-3-5-11(18,6-4-8)12(14,15)16;1-12(15)6-4-9(5-7-12)10-3-2-8-14-11(10)13;12-11-10(2-1-7-13-11)8-3-5-9(14)6-4-8;2*2-1-4-3;;;;;;/h1-10,15-16,34H,11-14H2,(H,31,32);2-11,16-17,31H,12-15H2,1H3,(H,28,29);2*1-8,17H,(H,15,16);1-2,7-8,18H,3-6H2;2-3,8-9,15H,4-7H2,1H3;1-2,7-8H,3-6H2;2*1,3H;;;;;;/q;;;;;;;;;4*+1;2*-1/p-2
InChIKeyKGSOCISTKZBJDP-UHFFFAOYSA-L
MW2706.86 g/mol
LogP9.68
Rot. Bonds19

About 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

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 (PubChem CID 158661985) has the molecular formula C117H112Cs4F9N13O19 and a molecular weight of 2706.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametetracesium;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
PubChem CID158661985
Molecular FormulaC117H112Cs4F9N13O19
Molecular Weight2706.86 g/mol
Exact Mass2705.43
IUPAC Nametetracesium;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
SMILESCC1(O)CCC(c2cccnc2F)CC1.CC1(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=C(c1ccc(Oc2ncccc2C2CCC(O)(C(F)(F)F)CC2)cc1)c1nc2ccccc2[nH]1.O=C1CCC(c2cccnc2F)CC1.O=CO[O-].O=CO[O-].OC1(C(F)(F)F)CCC(c2cccnc2F)CC1.[Cs+].[Cs+].[Cs+].[Cs+].[H-].[H-]
InChIInChI=1S/C26H22F3N3O3.C26H25N3O3.2C14H10N2O2.C12H13F4NO.C12H16FNO.C11H12FNO.2CH2O3.4Cs.2H/c27-26(28,29)25(34)13-11-16(12-14-25)19-4-3-15-30-24(19)35-18-9-7-17(8-10-18)22(33)23-31-20-5-1-2-6-21(20)32-23;1-26(31)14-12-17(13-15-26)20-5-4-16-27-25(20)32-19-10-8-18(9-11-19)23(30)24-28-21-6-2-3-7-22(21)29-24;2*17-10-7-5-9(6-8-10)13(18)14-15-11-3-1-2-4-12(11)16-14;13-10-9(2-1-7-17-10)8-3-5-11(18,6-4-8)12(14,15)16;1-12(15)6-4-9(5-7-12)10-3-2-8-14-11(10)13;12-11-10(2-1-7-13-11)8-3-5-9(14)6-4-8;2*2-1-4-3;;;;;;/h1-10,15-16,34H,11-14H2,(H,31,32);2-11,16-17,31H,12-15H2,1H3,(H,28,29);2*1-8,17H,(H,15,16);1-2,7-8,18H,3-6H2;2-3,8-9,15H,4-7H2,1H3;1-2,7-8H,3-6H2;2*1,3H;;;;;;/q;;;;;;;;;4*+1;2*-1/p-2
InChIKeyKGSOCISTKZBJDP-UHFFFAOYSA-L
XLogP9.68
TPSA503.08 Ų
H-Bond Donors10
H-Bond Acceptors28
Rotatable Bonds19
Heavy Atoms162
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002706.86
LogP ≤ 59.68
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;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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(O)CCC(c2cccnc2F)CC1.CC1(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=C(c1ccc(Oc2ncccc2C2CCC(O)(C(F)(F)F)CC2)cc1)c1nc2ccccc2[nH]1.O=C1CCC(c2cccnc2F)CC1.O=CO[O-].O=CO[O-].OC1(C(F)(F)F)CCC(c2cccnc2F)CC1.[Cs+].[Cs+].[Cs+].[Cs+].[H-].[H-].
What is the InChIKey of 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?
The InChIKey is KGSOCISTKZBJDP-UHFFFAOYSA-L. The full InChI is InChI=1S/C26H22F3N3O3.C26H25N3O3.2C14H10N2O2.C12H13F4NO.C12H16FNO.C11H12FNO.2CH2O3.4Cs.2H/c27-26(28,29)25(34)13-11-16(12-14-25)19-4-3-15-30-24(19)35-18-9-7-17(8-10-18)22(33)23-31-20-5-1-2-6-21(20)32-23;1-26(31)14-12-17(13-15-26)20-5-4-16-27-25(20)32-19-10-8-18(9-11-19)23(30)24-28-21-6-2-3-7-22(21)29-24;2*17-10-7-5-9(6-8-10)13(18)14-15-11-3-1-2-4-12(11)16-14;13-10-9(2-1-7-17-10)8-3-5-11(18,6-4-8)12(14,15)16;1-12(15)6-4-9(5-7-12)10-3-2-8-14-11(10)13;12-11-10(2-1-7-13-11)8-3-5-9(14)6-4-8;2*2-1-4-3;;;;;;/h1-10,15-16,34H,11-14H2,(H,31,32);2-11,16-17,31H,12-15H2,1H3,(H,28,29);2*1-8,17H,(H,15,16);1-2,7-8,18H,3-6H2;2-3,8-9,15H,4-7H2,1H3;1-2,7-8H,3-6H2;2*1,3H;;;;;;/q;;;;;;;;;4*+1;2*-1/p-2.
What are the key properties of 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?
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 has a molecular weight of 2706.86 g/mol, XLogP of 9.68, 19 rotatable bonds, 10 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158661985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).