tetrakis(2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4,6,8(24),9,11,13,15,17,19(23),20-undecaen-3-one);1,4-ditert-butyl-2-(methylsulfonylmethyl)benzene;1-ethoxy-4-(methylsulfonylmethyl)benzene;bis(1-ethyl-4-(methylsulfonylmethyl)benzene)

C134H116N8O13S4 — CID 157259073

IUPACtetrakis(2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4,6,8(24),9,11,13,15,17,19(23),20-undecaen-3-one);1,4-ditert-butyl-2-(methylsulfonylmethyl)benzene;1-ethoxy-4-(methylsulfonylmethyl)benzene;bis(1-ethyl-4-(methylsulfonylmethyl)benzene)
SMILESCC(C)(C)c1ccc(C(C)(C)C)c(CS(C)(=O)=O)c1.CCOc1ccc(CS(C)(=O)=O)cc1.CCc1ccc(CS(C)(=O)=O)cc1.CCc1ccc(CS(C)(=O)=O)cc1.O=c1c2cccc3cccc(c32)c2nc3cccc4cccc(c43)n12.O=c1c2cccc3cccc(c32)c2nc3cccc4cccc(c43)n12.O=c1c2cccc3cccc(c32)c2nc3cccc4cccc(c43)n12.O=c1c2cccc3cccc(c32)c2nc3cccc4cccc(c43)n12
InChIInChI=1S/4C22H12N2O.C16H26O2S.C10H14O3S.2C10H14O2S/c4*25-22-16-10-2-6-13-5-1-9-15(19(13)16)21-23-17-11-3-7-14-8-4-12-18(20(14)17)24(21)22;1-15(2,3)13-8-9-14(16(4,5)6)12(10-13)11-19(7,17)18;1-3-13-10-6-4-9(5-7-10)8-14(2,11)12;2*1-3-9-4-6-10(7-5-9)8-13(2,11)12/h4*1-12H;8-10H,11H2,1-7H3;4-7H,3,8H2,1-2H3;2*4-7H,3,8H2,1-2H3
InChIKeyAXFZMLIPIVJWLT-UHFFFAOYSA-N
MW2174.71 g/mol
LogP28.02
Rot. Bonds12

About tetrakis(2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4,6,8(24),9,11,13,15,17,19(23),20-undecaen-3-one);1,4-ditert-butyl-2-(methylsulfonylmethyl)benzene;1-ethoxy-4-(methylsulfonylmethyl)benzene;bis(1-ethyl-4-(methylsulfonylmethyl)benzene)

tetrakis(2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4,6,8(24),9,11,13,15,17,19(23),20-undecaen-3-one);1,4-ditert-butyl-2-(methylsulfonylmethyl)benzene;1-ethoxy-4-(methylsulfonylmethyl)benzene;bis(1-ethyl-4-(methylsulfonylmethyl)benzene) (PubChem CID 157259073) has the molecular formula C134H116N8O13S4 and a molecular weight of 2174.71 g/mol. Its IUPAC name is tetrakis(2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4,6,8(24),9,11,13,15,17,19(23),20-undecaen-3-one);1,4-ditert-butyl-2-(methylsulfonylmethyl)benzene;1-ethoxy-4-(methylsulfonylmethyl)benzene;bis(1-ethyl-4-(methylsulfonylmethyl)benzene).

Molecular Properties

Compound Nametetrakis(2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4,6,8(24),9,11,13,15,17,19(23),20-undecaen-3-one);1,4-ditert-butyl-2-(methylsulfonylmethyl)benzene;1-ethoxy-4-(methylsulfonylmethyl)benzene;bis(1-ethyl-4-(methylsulfonylmethyl)benzene)
PubChem CID157259073
Molecular FormulaC134H116N8O13S4
Molecular Weight2174.71 g/mol
Exact Mass2172.75
IUPAC Nametetrakis(2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4,6,8(24),9,11,13,15,17,19(23),20-undecaen-3-one);1,4-ditert-butyl-2-(methylsulfonylmethyl)benzene;1-ethoxy-4-(methylsulfonylmethyl)benzene;bis(1-ethyl-4-(methylsulfonylmethyl)benzene)
SMILESCC(C)(C)c1ccc(C(C)(C)C)c(CS(C)(=O)=O)c1.CCOc1ccc(CS(C)(=O)=O)cc1.CCc1ccc(CS(C)(=O)=O)cc1.CCc1ccc(CS(C)(=O)=O)cc1.O=c1c2cccc3cccc(c32)c2nc3cccc4cccc(c43)n12.O=c1c2cccc3cccc(c32)c2nc3cccc4cccc(c43)n12.O=c1c2cccc3cccc(c32)c2nc3cccc4cccc(c43)n12.O=c1c2cccc3cccc(c32)c2nc3cccc4cccc(c43)n12
InChIInChI=1S/4C22H12N2O.C16H26O2S.C10H14O3S.2C10H14O2S/c4*25-22-16-10-2-6-13-5-1-9-15(19(13)16)21-23-17-11-3-7-14-8-4-12-18(20(14)17)24(21)22;1-15(2,3)13-8-9-14(16(4,5)6)12(10-13)11-19(7,17)18;1-3-13-10-6-4-9(5-7-10)8-14(2,11)12;2*1-3-9-4-6-10(7-5-9)8-13(2,11)12/h4*1-12H;8-10H,11H2,1-7H3;4-7H,3,8H2,1-2H3;2*4-7H,3,8H2,1-2H3
InChIKeyAXFZMLIPIVJWLT-UHFFFAOYSA-N
XLogP28.02
TPSA283.27 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds12
Heavy Atoms159
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002174.71
LogP ≤ 528.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'naphth_amino_A(25)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze tetrakis(2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4,6,8(24),9,11,13,15,17,19(23),20-undecaen-3-one);1,4-ditert-butyl-2-(methylsulfonylmethyl)benzene;1-ethoxy-4-(methylsulfonylmethyl)benzene;bis(1-ethyl-4-(methylsulfonylmethyl)benzene) with MolForge

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Related Compounds

N-tert-butyl-N-(3,5-dimethylphenyl)methanesulfonamide;pentakis(2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4,6,8(24),9,11,13,15,17,19(23),20-undecaen-3-one);1-ethoxy-4-(methylsulfonylmethyl)benzene;bis(1-ethyl-4-(methylsulfonylmethyl)benzene);N-ethyl-N-phenylmethanesulfonamide
CID 160911811
7-ethoxy-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4(9),5,7,12,14,16(20),17-nonaen-11-one
CID 628766
2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4,6,8(24),9,11,13,15,17,19(23),20-undecaen-3-one;ethane
CID 157262786
7-acetyl-2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4(24),5,7,9,11,13,15,17,19(23),20-undecaen-3-one;bis(2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4,6,8(24),9,11,13,15,17,19(23),20-undecaen-3-one);bis(1-ethyl-4-(methylsulfonylmethyl)benzene);bis(N-ethyl-2-[4-(methylsulfonylmethyl)phenyl]sulfonylethanamine);7-methoxy-2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4(24),5,7,9,11,13,15,17,19(23),20-undecaen-3-one
CID 159341668
tetrakis(2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4,6,8(24),9,11,13,15,17,19(23),20-undecaen-3-one);1-ethyl-4-(3-methylsulfonylpropyl)benzene;bis(N-ethyl-4-(3-methylsulfonylpropyl)benzenesulfonamide);5-methylsulfonylpentylbenzene
CID 159260027
9-methoxy-2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4,6,8,10,12(24),13,15,17,19(23),20-undecaen-3-one
CID 140586831
7,9-dimethyl-2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4,6,8,10,12(24),13,15,17,19(23),20-undecaen-3-one
CID 160610388
16,17-diethyl-2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4,6,8(24),9,11,13,15(23),16,18,20-undecaen-3-one
CID 70837075
21,48-dibromo-7,17,28,38-tetrazatridecacyclo[24.16.2.22,5.18,12.129,33.03,22.04,19.06,17.023,43.028,39.040,44.016,46.037,45]octatetraconta-1(43),2(48),3,5(47),6,8,10,12(46),13,15,19,21,23,25,29,31,33(45),34,36,38,40(44),41-docosaene-18,27-dione
CID 59006110
21,24,42,48-tetrachloro-7,17,28,38-tetrazatridecacyclo[24.16.2.22,5.18,12.129,33.03,22.04,19.06,17.023,43.027,38.040,44.016,46.037,45]octatetraconta-1(42),2(48),3,5(47),6,8,10,12(46),13,15,19,21,23,25,27,29,31,33(45),34,36,40,43-docosaene-18,39-dione
CID 59006109
6,7-dimethoxy-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(19),2,4,6,8,12,14,16(20),17-nonaen-11-one
CID 130292846
(23Z)-23-ethylidene-21-methyl-3,13,20,28-tetrazanonacyclo[16.14.2.14,8.02,13.015,33.020,29.022,27.030,34.012,35]pentatriaconta-1(33),2,4,6,8(35),9,11,15,17,21,24,26,28,30(34),31-pentadecaene-14,19-dione
CID 155401312

Frequently Asked Questions

What is the IUPAC name of tetrakis(2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4,6,8(24),9,11,13,15,17,19(23),20-undecaen-3-one);1,4-ditert-butyl-2-(methylsulfonylmethyl)benzene;1-ethoxy-4-(methylsulfonylmethyl)benzene;bis(1-ethyl-4-(methylsulfonylmethyl)benzene)?
The IUPAC name of tetrakis(2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4,6,8(24),9,11,13,15,17,19(23),20-undecaen-3-one);1,4-ditert-butyl-2-(methylsulfonylmethyl)benzene;1-ethoxy-4-(methylsulfonylmethyl)benzene;bis(1-ethyl-4-(methylsulfonylmethyl)benzene) (CID 157259073) is tetrakis(2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4,6,8(24),9,11,13,15,17,19(23),20-undecaen-3-one);1,4-ditert-butyl-2-(methylsulfonylmethyl)benzene;1-ethoxy-4-(methylsulfonylmethyl)benzene;bis(1-ethyl-4-(methylsulfonylmethyl)benzene).
What is the SMILES notation for tetrakis(2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4,6,8(24),9,11,13,15,17,19(23),20-undecaen-3-one);1,4-ditert-butyl-2-(methylsulfonylmethyl)benzene;1-ethoxy-4-(methylsulfonylmethyl)benzene;bis(1-ethyl-4-(methylsulfonylmethyl)benzene)?
The canonical SMILES for tetrakis(2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4,6,8(24),9,11,13,15,17,19(23),20-undecaen-3-one);1,4-ditert-butyl-2-(methylsulfonylmethyl)benzene;1-ethoxy-4-(methylsulfonylmethyl)benzene;bis(1-ethyl-4-(methylsulfonylmethyl)benzene) is CC(C)(C)c1ccc(C(C)(C)C)c(CS(C)(=O)=O)c1.CCOc1ccc(CS(C)(=O)=O)cc1.CCc1ccc(CS(C)(=O)=O)cc1.CCc1ccc(CS(C)(=O)=O)cc1.O=c1c2cccc3cccc(c32)c2nc3cccc4cccc(c43)n12.O=c1c2cccc3cccc(c32)c2nc3cccc4cccc(c43)n12.O=c1c2cccc3cccc(c32)c2nc3cccc4cccc(c43)n12.O=c1c2cccc3cccc(c32)c2nc3cccc4cccc(c43)n12.
What is the InChIKey of tetrakis(2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4,6,8(24),9,11,13,15,17,19(23),20-undecaen-3-one);1,4-ditert-butyl-2-(methylsulfonylmethyl)benzene;1-ethoxy-4-(methylsulfonylmethyl)benzene;bis(1-ethyl-4-(methylsulfonylmethyl)benzene)?
The InChIKey is AXFZMLIPIVJWLT-UHFFFAOYSA-N. The full InChI is InChI=1S/4C22H12N2O.C16H26O2S.C10H14O3S.2C10H14O2S/c4*25-22-16-10-2-6-13-5-1-9-15(19(13)16)21-23-17-11-3-7-14-8-4-12-18(20(14)17)24(21)22;1-15(2,3)13-8-9-14(16(4,5)6)12(10-13)11-19(7,17)18;1-3-13-10-6-4-9(5-7-10)8-14(2,11)12;2*1-3-9-4-6-10(7-5-9)8-13(2,11)12/h4*1-12H;8-10H,11H2,1-7H3;4-7H,3,8H2,1-2H3;2*4-7H,3,8H2,1-2H3.
What are the key properties of tetrakis(2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4,6,8(24),9,11,13,15,17,19(23),20-undecaen-3-one);1,4-ditert-butyl-2-(methylsulfonylmethyl)benzene;1-ethoxy-4-(methylsulfonylmethyl)benzene;bis(1-ethyl-4-(methylsulfonylmethyl)benzene)?
tetrakis(2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4,6,8(24),9,11,13,15,17,19(23),20-undecaen-3-one);1,4-ditert-butyl-2-(methylsulfonylmethyl)benzene;1-ethoxy-4-(methylsulfonylmethyl)benzene;bis(1-ethyl-4-(methylsulfonylmethyl)benzene) has a molecular weight of 2174.71 g/mol, XLogP of 28.02, 12 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(2,14-diazahexacyclo[13.7.1.14,8.02,13.019,23.012,24]tetracosa-1(22),4,6,8(24),9,11,13,15,17,19(23),20-undecaen-3-one);1,4-ditert-butyl-2-(methylsulfonylmethyl)benzene;1-ethoxy-4-(methylsulfonylmethyl)benzene;bis(1-ethyl-4-(methylsulfonylmethyl)benzene) is sourced from PubChem (CID 157259073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).