hexapotassium;tris(acetonitrile);bis(2-[(3S)-1-[2-(1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide);5-(2-bromoethyl)-1-benzofuran;5-(2-bromoethyl)-2,3-dihydro-1-benzofuran;bis(2-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide);bis(2,2-diphenyl-2-[(3S)-pyrrolidin-3-yl]acetamide);hydride;oxido formate

C177H191Br2K6N15O21 — CID 160711618

IUPAChexapotassium;tris(acetonitrile);bis(2-[(3S)-1-[2-(1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide);5-(2-bromoethyl)-1-benzofuran;5-(2-bromoethyl)-2,3-dihydro-1-benzofuran;bis(2-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide);bis(2,2-diphenyl-2-[(3S)-pyrrolidin-3-yl]acetamide);hydride;oxido formate
SMILESBrCCc1ccc2c(c1)CCO2.BrCCc1ccc2occc2c1.CC#N.CC#N.CC#N.NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1.NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1.NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3occc3c2)C1.NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3occc3c2)C1.NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCNC1.NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCNC1.O=CO[O-].O=CO[O-].O=CO[O-].[H-].[H-].[H-].[K+].[K+].[K+].[K+].[K+].[K+]
InChIInChI=1S/2C28H30N2O2.2C28H28N2O2.2C18H20N2O.C10H11BrO.C10H9BrO.3C2H3N.3CH2O3.6K.3H/c4*29-27(31)28(23-7-3-1-4-8-23,24-9-5-2-6-10-24)25-14-17-30(20-25)16-13-21-11-12-26-22(19-21)15-18-32-26;2*19-17(21)18(16-11-12-20-13-16,14-7-3-1-4-8-14)15-9-5-2-6-10-15;2*11-5-3-8-1-2-10-9(7-8)4-6-12-10;3*1-2-3;3*2-1-4-3;;;;;;;;;/h2*1-12,19,25H,13-18,20H2,(H2,29,31);2*1-12,15,18-19,25H,13-14,16-17,20H2,(H2,29,31);2*1-10,16,20H,11-13H2,(H2,19,21);1-2,7H,3-6H2;1-2,4,6-7H,3,5H2;3*1H3;3*1,3H;;;;;;;;;/q;;;;;;;;;;;;;;6*+1;3*-1/p-3/t4*25-;2*16-;;;;;;;;;;;;;;;;;/m111111................./s1
InChIKeyGSMKWSZMOIGGHZ-ZVXFLFBVSA-K
MW3258.95 g/mol
LogP6.77
Rot. Bonds43

About hexapotassium;tris(acetonitrile);bis(2-[(3S)-1-[2-(1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide);5-(2-bromoethyl)-1-benzofuran;5-(2-bromoethyl)-2,3-dihydro-1-benzofuran;bis(2-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide);bis(2,2-diphenyl-2-[(3S)-pyrrolidin-3-yl]acetamide);hydride;oxido formate

hexapotassium;tris(acetonitrile);bis(2-[(3S)-1-[2-(1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide);5-(2-bromoethyl)-1-benzofuran;5-(2-bromoethyl)-2,3-dihydro-1-benzofuran;bis(2-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide);bis(2,2-diphenyl-2-[(3S)-pyrrolidin-3-yl]acetamide);hydride;oxido formate (PubChem CID 160711618) has the molecular formula C177H191Br2K6N15O21 and a molecular weight of 3258.95 g/mol. Its IUPAC name is hexapotassium;tris(acetonitrile);bis(2-[(3S)-1-[2-(1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide);5-(2-bromoethyl)-1-benzofuran;5-(2-bromoethyl)-2,3-dihydro-1-benzofuran;bis(2-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide);bis(2,2-diphenyl-2-[(3S)-pyrrolidin-3-yl]acetamide);hydride;oxido formate.

Molecular Properties

Compound Namehexapotassium;tris(acetonitrile);bis(2-[(3S)-1-[2-(1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide);5-(2-bromoethyl)-1-benzofuran;5-(2-bromoethyl)-2,3-dihydro-1-benzofuran;bis(2-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide);bis(2,2-diphenyl-2-[(3S)-pyrrolidin-3-yl]acetamide);hydride;oxido formate
PubChem CID160711618
Molecular FormulaC177H191Br2K6N15O21
Molecular Weight3258.95 g/mol
Exact Mass3254.05
IUPAC Namehexapotassium;tris(acetonitrile);bis(2-[(3S)-1-[2-(1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide);5-(2-bromoethyl)-1-benzofuran;5-(2-bromoethyl)-2,3-dihydro-1-benzofuran;bis(2-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide);bis(2,2-diphenyl-2-[(3S)-pyrrolidin-3-yl]acetamide);hydride;oxido formate
SMILESBrCCc1ccc2c(c1)CCO2.BrCCc1ccc2occc2c1.CC#N.CC#N.CC#N.NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1.NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1.NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3occc3c2)C1.NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3occc3c2)C1.NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCNC1.NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCNC1.O=CO[O-].O=CO[O-].O=CO[O-].[H-].[H-].[H-].[K+].[K+].[K+].[K+].[K+].[K+]
InChIInChI=1S/2C28H30N2O2.2C28H28N2O2.2C18H20N2O.C10H11BrO.C10H9BrO.3C2H3N.3CH2O3.6K.3H/c4*29-27(31)28(23-7-3-1-4-8-23,24-9-5-2-6-10-24)25-14-17-30(20-25)16-13-21-11-12-26-22(19-21)15-18-32-26;2*19-17(21)18(16-11-12-20-13-16,14-7-3-1-4-8-14)15-9-5-2-6-10-15;2*11-5-3-8-1-2-10-9(7-8)4-6-12-10;3*1-2-3;3*2-1-4-3;;;;;;;;;/h2*1-12,19,25H,13-18,20H2,(H2,29,31);2*1-12,15,18-19,25H,13-14,16-17,20H2,(H2,29,31);2*1-10,16,20H,11-13H2,(H2,19,21);1-2,7H,3-6H2;1-2,4,6-7H,3,5H2;3*1H3;3*1,3H;;;;;;;;;/q;;;;;;;;;;;;;;6*+1;3*-1/p-3/t4*25-;2*16-;;;;;;;;;;;;;;;;;/m111111................./s1
InChIKeyGSMKWSZMOIGGHZ-ZVXFLFBVSA-K
XLogP6.77
TPSA582.12 Ų
H-Bond Donors8
H-Bond Acceptors30
Rotatable Bonds43
Heavy Atoms221
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003258.95
LogP ≤ 56.77
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

Analyze hexapotassium;tris(acetonitrile);bis(2-[(3S)-1-[2-(1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide);5-(2-bromoethyl)-1-benzofuran;5-(2-bromoethyl)-2,3-dihydro-1-benzofuran;bis(2-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide);bis(2,2-diphenyl-2-[(3S)-pyrrolidin-3-yl]acetamide);hydride;oxido formate with MolForge

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Related Compounds

2-[(3R)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide;2,3-dihydroxybutanedioic acid
CID 69305923
2-[3-[2-amino-1-[1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2-oxo-1-phenylethyl]phenoxy]-3-hydroxybutanedioic acid
CID 68649931
2-[1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]azepan-4-yl]-2,2-diphenylacetamide
CID 142809097
2-[1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide
CID 19746811
2,2-diphenyl-2-[(3S)-1-[1,1,2,2-tetradeuterio-2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]acetamide;hydrobromide
CID 76973416
2-[1-[2-(4-cyanophenyl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide
CID 19007315
2-[(3S)-1-[2-(7-fluoro-2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2-(4-fluorophenyl)-2-phenylacetamide
CID 67474788
2-[(3R)-1-[2-(4-methylphenyl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide
CID 18654449
2-[1-[2-(2,3-dihydroxy-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide
CID 67648461
2-[(3S)-1-[2-[4-[2-[benzyl(methyl)amino]ethyl]phenyl]ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide
CID 11466741
2,2-bis(2,3,4,5,6-pentadeuteriophenyl)-2-[(3S)-1-[1,1,2,2-tetradeuterio-2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]acetamide;2-[(3S)-1-[2,2-dideuterio-2-(3,3-dideuterio-2H-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide;2-[(3S)-1-[2,2-dideuterio-2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-bis(2,3,4,5,6-pentadeuteriophenyl)acetamide;2,2-diphenyl-2-[(3S)-1-[1,1,2,2-tetradeuterio-2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]acetamide
CID 160563473
2-[(3S)-1-[2-(4-acetylphenyl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide
CID 18654453

Frequently Asked Questions

What is the IUPAC name of hexapotassium;tris(acetonitrile);bis(2-[(3S)-1-[2-(1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide);5-(2-bromoethyl)-1-benzofuran;5-(2-bromoethyl)-2,3-dihydro-1-benzofuran;bis(2-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide);bis(2,2-diphenyl-2-[(3S)-pyrrolidin-3-yl]acetamide);hydride;oxido formate?
The IUPAC name of hexapotassium;tris(acetonitrile);bis(2-[(3S)-1-[2-(1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide);5-(2-bromoethyl)-1-benzofuran;5-(2-bromoethyl)-2,3-dihydro-1-benzofuran;bis(2-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide);bis(2,2-diphenyl-2-[(3S)-pyrrolidin-3-yl]acetamide);hydride;oxido formate (CID 160711618) is hexapotassium;tris(acetonitrile);bis(2-[(3S)-1-[2-(1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide);5-(2-bromoethyl)-1-benzofuran;5-(2-bromoethyl)-2,3-dihydro-1-benzofuran;bis(2-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide);bis(2,2-diphenyl-2-[(3S)-pyrrolidin-3-yl]acetamide);hydride;oxido formate.
What is the SMILES notation for hexapotassium;tris(acetonitrile);bis(2-[(3S)-1-[2-(1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide);5-(2-bromoethyl)-1-benzofuran;5-(2-bromoethyl)-2,3-dihydro-1-benzofuran;bis(2-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide);bis(2,2-diphenyl-2-[(3S)-pyrrolidin-3-yl]acetamide);hydride;oxido formate?
The canonical SMILES for hexapotassium;tris(acetonitrile);bis(2-[(3S)-1-[2-(1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide);5-(2-bromoethyl)-1-benzofuran;5-(2-bromoethyl)-2,3-dihydro-1-benzofuran;bis(2-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide);bis(2,2-diphenyl-2-[(3S)-pyrrolidin-3-yl]acetamide);hydride;oxido formate is BrCCc1ccc2c(c1)CCO2.BrCCc1ccc2occc2c1.CC#N.CC#N.CC#N.NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1.NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3c(c2)CCO3)C1.NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3occc3c2)C1.NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCc2ccc3occc3c2)C1.NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCNC1.NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCNC1.O=CO[O-].O=CO[O-].O=CO[O-].[H-].[H-].[H-].[K+].[K+].[K+].[K+].[K+].[K+].
What is the InChIKey of hexapotassium;tris(acetonitrile);bis(2-[(3S)-1-[2-(1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide);5-(2-bromoethyl)-1-benzofuran;5-(2-bromoethyl)-2,3-dihydro-1-benzofuran;bis(2-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide);bis(2,2-diphenyl-2-[(3S)-pyrrolidin-3-yl]acetamide);hydride;oxido formate?
The InChIKey is GSMKWSZMOIGGHZ-ZVXFLFBVSA-K. The full InChI is InChI=1S/2C28H30N2O2.2C28H28N2O2.2C18H20N2O.C10H11BrO.C10H9BrO.3C2H3N.3CH2O3.6K.3H/c4*29-27(31)28(23-7-3-1-4-8-23,24-9-5-2-6-10-24)25-14-17-30(20-25)16-13-21-11-12-26-22(19-21)15-18-32-26;2*19-17(21)18(16-11-12-20-13-16,14-7-3-1-4-8-14)15-9-5-2-6-10-15;2*11-5-3-8-1-2-10-9(7-8)4-6-12-10;3*1-2-3;3*2-1-4-3;;;;;;;;;/h2*1-12,19,25H,13-18,20H2,(H2,29,31);2*1-12,15,18-19,25H,13-14,16-17,20H2,(H2,29,31);2*1-10,16,20H,11-13H2,(H2,19,21);1-2,7H,3-6H2;1-2,4,6-7H,3,5H2;3*1H3;3*1,3H;;;;;;;;;/q;;;;;;;;;;;;;;6*+1;3*-1/p-3/t4*25-;2*16-;;;;;;;;;;;;;;;;;/m111111................./s1.
What are the key properties of hexapotassium;tris(acetonitrile);bis(2-[(3S)-1-[2-(1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide);5-(2-bromoethyl)-1-benzofuran;5-(2-bromoethyl)-2,3-dihydro-1-benzofuran;bis(2-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide);bis(2,2-diphenyl-2-[(3S)-pyrrolidin-3-yl]acetamide);hydride;oxido formate?
hexapotassium;tris(acetonitrile);bis(2-[(3S)-1-[2-(1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide);5-(2-bromoethyl)-1-benzofuran;5-(2-bromoethyl)-2,3-dihydro-1-benzofuran;bis(2-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide);bis(2,2-diphenyl-2-[(3S)-pyrrolidin-3-yl]acetamide);hydride;oxido formate has a molecular weight of 3258.95 g/mol, XLogP of 6.77, 43 rotatable bonds, 8 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for hexapotassium;tris(acetonitrile);bis(2-[(3S)-1-[2-(1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide);5-(2-bromoethyl)-1-benzofuran;5-(2-bromoethyl)-2,3-dihydro-1-benzofuran;bis(2-[(3S)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrrolidin-3-yl]-2,2-diphenylacetamide);bis(2,2-diphenyl-2-[(3S)-pyrrolidin-3-yl]acetamide);hydride;oxido formate is sourced from PubChem (CID 160711618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).