38,38-bis(dimethylcarbamoyloxy)-4,13-bis(phenylsulfamoyl)-22,31-bis(N-sulfinatoanilino)-9,18,27,36,37,39,40,41-octaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11(16),12,14,17(41),18,20(25),21,23,26,28(40),29(34),30,32,35-nonadecaene

C62H46N14O12S4Si-2 — CID 123142104

IUPAC38,38-bis(dimethylcarbamoyloxy)-4,13-bis(phenylsulfamoyl)-22,31-bis(N-sulfinatoanilino)-9,18,27,36,37,39,40,41-octaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11(16),12,14,17(41),18,20(25),21,23,26,28(40),29(34),30,32,35-nonadecaene
SMILESCN(C)C(=O)O[Si]1(OC(=O)N(C)C)n2c3c4cc(S(=O)(=O)Nc5ccccc5)ccc4c2/N=C2\N=C(/N=c4/c5cc(N(c6ccccc6)S(=O)[O-])ccc5/c(n41)=N/C1=N/C(=N\3)c3ccc(N(c4ccccc4)S(=O)[O-])cc31)c1ccc(S(=O)(=O)Nc3ccccc3)cc12
InChIInChI=1S/C62H48N14O12S4Si/c1-71(2)61(77)87-93(88-62(78)72(3)4)75-57-47-30-26-42(74(90(81)82)40-23-15-8-16-24-40)34-51(47)59(75)65-54-46-31-27-43(91(83,84)69-37-17-9-5-10-18-37)35-50(46)56(64-54)68-58-48-32-28-44(92(85,86)70-38-19-11-6-12-20-38)36-52(48)60(76(58)93)66-53-45-29-25-41(33-49(45)55(63-53)67-57)73(89(79)80)39-21-13-7-14-22-39/h5-36,69-70H,1-4H3,(H,79,80)(H,81,82)/p-2/b65-54-,65-59-,66-53-,66-60-,67-55-,67-57-,68-56-,68-58-
InChIKeyDRWFVADEFJAGQW-HCCVVPNASA-L
MW1335.49 g/mol
LogP8.23
Rot. Bonds14

About 38,38-bis(dimethylcarbamoyloxy)-4,13-bis(phenylsulfamoyl)-22,31-bis(N-sulfinatoanilino)-9,18,27,36,37,39,40,41-octaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11(16),12,14,17(41),18,20(25),21,23,26,28(40),29(34),30,32,35-nonadecaene

38,38-bis(dimethylcarbamoyloxy)-4,13-bis(phenylsulfamoyl)-22,31-bis(N-sulfinatoanilino)-9,18,27,36,37,39,40,41-octaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11(16),12,14,17(41),18,20(25),21,23,26,28(40),29(34),30,32,35-nonadecaene (PubChem CID 123142104) has the molecular formula C62H46N14O12S4Si-2 and a molecular weight of 1335.49 g/mol. Its IUPAC name is 38,38-bis(dimethylcarbamoyloxy)-4,13-bis(phenylsulfamoyl)-22,31-bis(N-sulfinatoanilino)-9,18,27,36,37,39,40,41-octaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11(16),12,14,17(41),18,20(25),21,23,26,28(40),29(34),30,32,35-nonadecaene.

Molecular Properties

Compound Name38,38-bis(dimethylcarbamoyloxy)-4,13-bis(phenylsulfamoyl)-22,31-bis(N-sulfinatoanilino)-9,18,27,36,37,39,40,41-octaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11(16),12,14,17(41),18,20(25),21,23,26,28(40),29(34),30,32,35-nonadecaene
PubChem CID123142104
Molecular FormulaC62H46N14O12S4Si-2
Molecular Weight1335.49 g/mol
Exact Mass1334.21
IUPAC Name38,38-bis(dimethylcarbamoyloxy)-4,13-bis(phenylsulfamoyl)-22,31-bis(N-sulfinatoanilino)-9,18,27,36,37,39,40,41-octaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11(16),12,14,17(41),18,20(25),21,23,26,28(40),29(34),30,32,35-nonadecaene
SMILESCN(C)C(=O)O[Si]1(OC(=O)N(C)C)n2c3c4cc(S(=O)(=O)Nc5ccccc5)ccc4c2/N=C2\N=C(/N=c4/c5cc(N(c6ccccc6)S(=O)[O-])ccc5/c(n41)=N/C1=N/C(=N\3)c3ccc(N(c4ccccc4)S(=O)[O-])cc31)c1ccc(S(=O)(=O)Nc3ccccc3)cc12
InChIInChI=1S/C62H48N14O12S4Si/c1-71(2)61(77)87-93(88-62(78)72(3)4)75-57-47-30-26-42(74(90(81)82)40-23-15-8-16-24-40)34-51(47)59(75)65-54-46-31-27-43(91(83,84)69-37-17-9-5-10-18-37)35-50(46)56(64-54)68-58-48-32-28-44(92(85,86)70-38-19-11-6-12-20-38)36-52(48)60(76(58)93)66-53-45-29-25-41(33-49(45)55(63-53)67-57)73(89(79)80)39-21-13-7-14-22-39/h5-36,69-70H,1-4H3,(H,79,80)(H,81,82)/p-2/b65-54-,65-59-,66-53-,66-60-,67-55-,67-57-,68-56-,68-58-
InChIKeyDRWFVADEFJAGQW-HCCVVPNASA-L
XLogP8.23
TPSA322.18 Ų
H-Bond Donors2
H-Bond Acceptors20
Rotatable Bonds14
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001335.49
LogP ≤ 58.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze 38,38-bis(dimethylcarbamoyloxy)-4,13-bis(phenylsulfamoyl)-22,31-bis(N-sulfinatoanilino)-9,18,27,36,37,39,40,41-octaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11(16),12,14,17(41),18,20(25),21,23,26,28(40),29(34),30,32,35-nonadecaene with MolForge

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Related Compounds

Copper;3-[[15-[3-(dimethylamino)propylsulfamoyl]-34-[3-[dimethyl(propyl)azaniumyl]propylsulfamoyl]-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4(9),5,7,10(40),11,13(18),14,16,19,21(38),22,24,26,28,30,32,34-nonadecaen-6-yl]sulfonylamino]propyl-dimethyl-propylazanium;diiodide
CID 178253363
Nickelate(4-), [22-[[(4-sulfophenyl)amino]sulfonyl]-29H,31H-phthalocyanine-1,8,15-trisulfonato(6-)-kappaN29,kappaN30,kappaN31,kappaN32]-, hydrogen (1:4), (SP-4-2)-
CID 90659656
6-N,6-N,15-N,15-N,25-N,25-N,34-N,34-N-octamethyl-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,25,34-tetrasulfonamide;oxovanadium(2+)
CID 134989145
copper 6-N,15-N,25-N,34-N-tetratert-butyl-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,25,34-tetrasulfonamide
CID 134989323
N-[7,15,16,24,25,33,34-heptakis[(4-methylphenyl)sulfonylamino]-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaen-6-yl]-4-methylbenzenesulfonamide;nickel(2+)
CID 176424735
Trisodium (22-(((3-amino-5-sulpho-p-tolyl)amino)sulphonyl)-15-sulphamoyl-29H,31H-phthalocyanine-1,8-disulphonato(5-)-N29,N30,N31,N32)cuprate(3-)
CID 131954725
Tetrahydrogen {22-[(4-sulfophenyl)sulfamoyl]-29H,31H-phthalocyanine-1,8,15-trisulfonato(6-)-kappa~4~N~29~,N~30~,N~31~,N~32~}nickelate(4-)
CID 165359575
(SP-4-1)-[N2,N16-Dibutyl-N9,N23-bis(2-ethylhexyl)-29H,31H-phthalocyanine-2,9,16,23-tetrasulfonamidato(2-)-I masculineN29,I masculineN30,I masculineN31,I masculineN32]copper
CID 171040536
copper 6-N,15-N,24-N,33-N-tetracyclohexyl-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,24,33-tetrasulfonamide
CID 12891006
copper 16-N,24-N-bis[2-(diethylamino)ethyl]-15-N,25-N,33-N-tris[3-(diethylamino)propyl]-6-N,7-N-dimethyl-2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10(40),11,13,15,17,19,21(38),22,24,26,28,30,32,34-nonadecaene-6,7,15,16,24,25,33-heptasulfonamide
CID 57644446
Copper 16,24,34-tris(4-methylpentylsulfamoyl)-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6-sulfonate
CID 59669308
copper 6-N,34-N-bis(4-methylphenyl)-2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31(36),32,34-nonadecaene-6,34-disulfonamide
CID 59989783

Frequently Asked Questions

What is the IUPAC name of 38,38-bis(dimethylcarbamoyloxy)-4,13-bis(phenylsulfamoyl)-22,31-bis(N-sulfinatoanilino)-9,18,27,36,37,39,40,41-octaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11(16),12,14,17(41),18,20(25),21,23,26,28(40),29(34),30,32,35-nonadecaene?
The IUPAC name of 38,38-bis(dimethylcarbamoyloxy)-4,13-bis(phenylsulfamoyl)-22,31-bis(N-sulfinatoanilino)-9,18,27,36,37,39,40,41-octaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11(16),12,14,17(41),18,20(25),21,23,26,28(40),29(34),30,32,35-nonadecaene (CID 123142104) is 38,38-bis(dimethylcarbamoyloxy)-4,13-bis(phenylsulfamoyl)-22,31-bis(N-sulfinatoanilino)-9,18,27,36,37,39,40,41-octaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11(16),12,14,17(41),18,20(25),21,23,26,28(40),29(34),30,32,35-nonadecaene.
What is the SMILES notation for 38,38-bis(dimethylcarbamoyloxy)-4,13-bis(phenylsulfamoyl)-22,31-bis(N-sulfinatoanilino)-9,18,27,36,37,39,40,41-octaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11(16),12,14,17(41),18,20(25),21,23,26,28(40),29(34),30,32,35-nonadecaene?
The canonical SMILES for 38,38-bis(dimethylcarbamoyloxy)-4,13-bis(phenylsulfamoyl)-22,31-bis(N-sulfinatoanilino)-9,18,27,36,37,39,40,41-octaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11(16),12,14,17(41),18,20(25),21,23,26,28(40),29(34),30,32,35-nonadecaene is CN(C)C(=O)O[Si]1(OC(=O)N(C)C)n2c3c4cc(S(=O)(=O)Nc5ccccc5)ccc4c2/N=C2\N=C(/N=c4/c5cc(N(c6ccccc6)S(=O)[O-])ccc5/c(n41)=N/C1=N/C(=N\3)c3ccc(N(c4ccccc4)S(=O)[O-])cc31)c1ccc(S(=O)(=O)Nc3ccccc3)cc12.
What is the InChIKey of 38,38-bis(dimethylcarbamoyloxy)-4,13-bis(phenylsulfamoyl)-22,31-bis(N-sulfinatoanilino)-9,18,27,36,37,39,40,41-octaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11(16),12,14,17(41),18,20(25),21,23,26,28(40),29(34),30,32,35-nonadecaene?
The InChIKey is DRWFVADEFJAGQW-HCCVVPNASA-L. The full InChI is InChI=1S/C62H48N14O12S4Si/c1-71(2)61(77)87-93(88-62(78)72(3)4)75-57-47-30-26-42(74(90(81)82)40-23-15-8-16-24-40)34-51(47)59(75)65-54-46-31-27-43(91(83,84)69-37-17-9-5-10-18-37)35-50(46)56(64-54)68-58-48-32-28-44(92(85,86)70-38-19-11-6-12-20-38)36-52(48)60(76(58)93)66-53-45-29-25-41(33-49(45)55(63-53)67-57)73(89(79)80)39-21-13-7-14-22-39/h5-36,69-70H,1-4H3,(H,79,80)(H,81,82)/p-2/b65-54-,65-59-,66-53-,66-60-,67-55-,67-57-,68-56-,68-58-.
What are the key properties of 38,38-bis(dimethylcarbamoyloxy)-4,13-bis(phenylsulfamoyl)-22,31-bis(N-sulfinatoanilino)-9,18,27,36,37,39,40,41-octaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11(16),12,14,17(41),18,20(25),21,23,26,28(40),29(34),30,32,35-nonadecaene?
38,38-bis(dimethylcarbamoyloxy)-4,13-bis(phenylsulfamoyl)-22,31-bis(N-sulfinatoanilino)-9,18,27,36,37,39,40,41-octaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11(16),12,14,17(41),18,20(25),21,23,26,28(40),29(34),30,32,35-nonadecaene has a molecular weight of 1335.49 g/mol, XLogP of 8.23, 14 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 38,38-bis(dimethylcarbamoyloxy)-4,13-bis(phenylsulfamoyl)-22,31-bis(N-sulfinatoanilino)-9,18,27,36,37,39,40,41-octaza-38-siladecacyclo[17.17.3.110,17.128,35.02,7.08,37.011,16.020,25.026,39.029,34]hentetraconta-1,3,5,7,9,11(16),12,14,17(41),18,20(25),21,23,26,28(40),29(34),30,32,35-nonadecaene is sourced from PubChem (CID 123142104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).