5,7,13,15,21,23,29,31,37,39,45,47-dodecamethyl-49,50,51,52,53,54-hexakis(sulfanylidene)-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47-tetracosazatridecacyclo[41.5.1.13,9.111,17.119,25.127,33.135,41.04,8.012,16.020,24.028,32.036,40.044,48]tetrapentacontane-6,14,22,30,38,46-hexone

C42H60N24O6S6 — CID 132562136

IUPAC5,7,13,15,21,23,29,31,37,39,45,47-dodecamethyl-49,50,51,52,53,54-hexakis(sulfanylidene)-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47-tetracosazatridecacyclo[41.5.1.13,9.111,17.119,25.127,33.135,41.04,8.012,16.020,24.028,32.036,40.044,48]tetrapentacontane-6,14,22,30,38,46-hexone
SMILESCN1C(=O)N(C)C2C1N1CN3C(=S)N(CN4C(=S)N(CN5C(=S)N(CN6C(=S)N(CN7C(=S)N(CN2C1=S)C1C7N(C)C(=O)N1C)C1C6N(C)C(=O)N1C)C1C5N(C)C(=O)N1C)C1C4N(C)C(=O)N1C)C1C3N(C)C(=O)N1C
InChIInChI=1S/C42H60N24O6S6/c1-43-19-20(44(2)31(43)67)56-14-58-23-24(48(6)33(69)47(23)5)60(39(58)75)16-62-27-28(52(10)35(71)51(27)9)64(41(62)77)18-66-30-29(53(11)36(72)54(30)12)65(42(66)78)17-63-26-25(49(7)34(70)50(26)8)61(40(63)76)15-59-22-21(45(3)32(68)46(22)4)57(38(59)74)13-55(19)37(56)73/h19-30H,13-18H2,1-12H3
InChIKeyGUMFBDYEJRETSB-UHFFFAOYSA-N
MW1189.51 g/mol
LogP-2.94
Rot. Bonds

About 5,7,13,15,21,23,29,31,37,39,45,47-dodecamethyl-49,50,51,52,53,54-hexakis(sulfanylidene)-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47-tetracosazatridecacyclo[41.5.1.13,9.111,17.119,25.127,33.135,41.04,8.012,16.020,24.028,32.036,40.044,48]tetrapentacontane-6,14,22,30,38,46-hexone

5,7,13,15,21,23,29,31,37,39,45,47-dodecamethyl-49,50,51,52,53,54-hexakis(sulfanylidene)-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47-tetracosazatridecacyclo[41.5.1.13,9.111,17.119,25.127,33.135,41.04,8.012,16.020,24.028,32.036,40.044,48]tetrapentacontane-6,14,22,30,38,46-hexone (PubChem CID 132562136) has the molecular formula C42H60N24O6S6 and a molecular weight of 1189.51 g/mol. Its IUPAC name is 5,7,13,15,21,23,29,31,37,39,45,47-dodecamethyl-49,50,51,52,53,54-hexakis(sulfanylidene)-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47-tetracosazatridecacyclo[41.5.1.13,9.111,17.119,25.127,33.135,41.04,8.012,16.020,24.028,32.036,40.044,48]tetrapentacontane-6,14,22,30,38,46-hexone.

Molecular Properties

Compound Name5,7,13,15,21,23,29,31,37,39,45,47-dodecamethyl-49,50,51,52,53,54-hexakis(sulfanylidene)-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47-tetracosazatridecacyclo[41.5.1.13,9.111,17.119,25.127,33.135,41.04,8.012,16.020,24.028,32.036,40.044,48]tetrapentacontane-6,14,22,30,38,46-hexone
PubChem CID132562136
Molecular FormulaC42H60N24O6S6
Molecular Weight1189.51 g/mol
Exact Mass1188.35
IUPAC Name5,7,13,15,21,23,29,31,37,39,45,47-dodecamethyl-49,50,51,52,53,54-hexakis(sulfanylidene)-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47-tetracosazatridecacyclo[41.5.1.13,9.111,17.119,25.127,33.135,41.04,8.012,16.020,24.028,32.036,40.044,48]tetrapentacontane-6,14,22,30,38,46-hexone
SMILESCN1C(=O)N(C)C2C1N1CN3C(=S)N(CN4C(=S)N(CN5C(=S)N(CN6C(=S)N(CN7C(=S)N(CN2C1=S)C1C7N(C)C(=O)N1C)C1C6N(C)C(=O)N1C)C1C5N(C)C(=O)N1C)C1C4N(C)C(=O)N1C)C1C3N(C)C(=O)N1C
InChIInChI=1S/C42H60N24O6S6/c1-43-19-20(44(2)31(43)67)56-14-58-23-24(48(6)33(69)47(23)5)60(39(58)75)16-62-27-28(52(10)35(71)51(27)9)64(41(62)77)18-66-30-29(53(11)36(72)54(30)12)65(42(66)78)17-63-26-25(49(7)34(70)50(26)8)61(40(63)76)15-59-22-21(45(3)32(68)46(22)4)57(38(59)74)13-55(19)37(56)73/h19-30H,13-18H2,1-12H3
InChIKeyGUMFBDYEJRETSB-UHFFFAOYSA-N
XLogP-2.94
TPSA180.18 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001189.51
LogP ≤ 5-2.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 5,7,13,15,21,23,29,31,37,39,45,47-dodecamethyl-49,50,51,52,53,54-hexakis(sulfanylidene)-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47-tetracosazatridecacyclo[41.5.1.13,9.111,17.119,25.127,33.135,41.04,8.012,16.020,24.028,32.036,40.044,48]tetrapentacontane-6,14,22,30,38,46-hexone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,5,8,10,13,15,18,20,23,25,28,30,31,33,35,37,41,43,45,47,49,51,53,55-tetracosazanonadecacyclo[25.3.3.36,7.311,12.316,17.321,22.22,31.226,33.13,30.15,8.110,13.115,18.120,23.125,28.135,41.137,55.143,45.147,49.151,53]hexacontane-34,36,38,39,40,42,44,46,48,50,52,54-dodecone
CID 23626505
4,5-difluoro-1,3-dimethylimidazolidin-2-one
CID 150532585
(3aS,6aR)-3,4,6-trimethyl-3a,6a-dihydro-1H-imidazo[4,5-d]imidazole-2,5-dione
CID 783880
(3aS,6aR)-4-[2-[(3aS,6aS)-1,3,6-trimethyl-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-4-yl]ethyl]-1,3,6-trimethyl-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione
CID 124894058
(3aR,6aS)-1,3,4,6-tetramethyl-2,2-dioxo-3a,6a-dihydroimidazo[4,5-c][1,2,5]thiadiazol-5-one
CID 7206115
Cucurbit[5]uril hydrate, contains acid of crystalization
CID 71311117
(2R,22S,26R,27S,31R,32S,36R,37S,41R,42S)-1,3,5,7,9,11,13,15,17,19,21,23,25,28,30,33,35,38,40,43-icosazahexadecacyclo[21.21.1.13,21.125,28.130,33.135,38.140,43.02,22.05,42.07,41.09,37.011,36.013,32.015,31.017,27.019,26]pentacontane-6,10,14,18,45,46,47,48,49-nonone
CID 154728152
(7aS)-2-methyl-3-sulfanylidene-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-1-one
CID 41097902
(3aR,6aR)-3,6-diacetyl-1,4-dimethyl-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione
CID 832248
3,6-diacetyl-1,4-dimethyl-3a,6a-dihydroimidazo[4,5-d]imidazole-2,5-dione
CID 646967
4,5,7-trimethyl-1,2,4a,7a-tetrahydroimidazo[4,5-e][1,2,4]triazine-3,6-dione
CID 5159286
1,3-dimethyl-4-oxo-1,3-diazetidine-2-carbaldehyde
CID 163948351

Frequently Asked Questions

What is the IUPAC name of 5,7,13,15,21,23,29,31,37,39,45,47-dodecamethyl-49,50,51,52,53,54-hexakis(sulfanylidene)-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47-tetracosazatridecacyclo[41.5.1.13,9.111,17.119,25.127,33.135,41.04,8.012,16.020,24.028,32.036,40.044,48]tetrapentacontane-6,14,22,30,38,46-hexone?
The IUPAC name of 5,7,13,15,21,23,29,31,37,39,45,47-dodecamethyl-49,50,51,52,53,54-hexakis(sulfanylidene)-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47-tetracosazatridecacyclo[41.5.1.13,9.111,17.119,25.127,33.135,41.04,8.012,16.020,24.028,32.036,40.044,48]tetrapentacontane-6,14,22,30,38,46-hexone (CID 132562136) is 5,7,13,15,21,23,29,31,37,39,45,47-dodecamethyl-49,50,51,52,53,54-hexakis(sulfanylidene)-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47-tetracosazatridecacyclo[41.5.1.13,9.111,17.119,25.127,33.135,41.04,8.012,16.020,24.028,32.036,40.044,48]tetrapentacontane-6,14,22,30,38,46-hexone.
What is the SMILES notation for 5,7,13,15,21,23,29,31,37,39,45,47-dodecamethyl-49,50,51,52,53,54-hexakis(sulfanylidene)-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47-tetracosazatridecacyclo[41.5.1.13,9.111,17.119,25.127,33.135,41.04,8.012,16.020,24.028,32.036,40.044,48]tetrapentacontane-6,14,22,30,38,46-hexone?
The canonical SMILES for 5,7,13,15,21,23,29,31,37,39,45,47-dodecamethyl-49,50,51,52,53,54-hexakis(sulfanylidene)-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47-tetracosazatridecacyclo[41.5.1.13,9.111,17.119,25.127,33.135,41.04,8.012,16.020,24.028,32.036,40.044,48]tetrapentacontane-6,14,22,30,38,46-hexone is CN1C(=O)N(C)C2C1N1CN3C(=S)N(CN4C(=S)N(CN5C(=S)N(CN6C(=S)N(CN7C(=S)N(CN2C1=S)C1C7N(C)C(=O)N1C)C1C6N(C)C(=O)N1C)C1C5N(C)C(=O)N1C)C1C4N(C)C(=O)N1C)C1C3N(C)C(=O)N1C.
What is the InChIKey of 5,7,13,15,21,23,29,31,37,39,45,47-dodecamethyl-49,50,51,52,53,54-hexakis(sulfanylidene)-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47-tetracosazatridecacyclo[41.5.1.13,9.111,17.119,25.127,33.135,41.04,8.012,16.020,24.028,32.036,40.044,48]tetrapentacontane-6,14,22,30,38,46-hexone?
The InChIKey is GUMFBDYEJRETSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H60N24O6S6/c1-43-19-20(44(2)31(43)67)56-14-58-23-24(48(6)33(69)47(23)5)60(39(58)75)16-62-27-28(52(10)35(71)51(27)9)64(41(62)77)18-66-30-29(53(11)36(72)54(30)12)65(42(66)78)17-63-26-25(49(7)34(70)50(26)8)61(40(63)76)15-59-22-21(45(3)32(68)46(22)4)57(38(59)74)13-55(19)37(56)73/h19-30H,13-18H2,1-12H3.
What are the key properties of 5,7,13,15,21,23,29,31,37,39,45,47-dodecamethyl-49,50,51,52,53,54-hexakis(sulfanylidene)-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47-tetracosazatridecacyclo[41.5.1.13,9.111,17.119,25.127,33.135,41.04,8.012,16.020,24.028,32.036,40.044,48]tetrapentacontane-6,14,22,30,38,46-hexone?
5,7,13,15,21,23,29,31,37,39,45,47-dodecamethyl-49,50,51,52,53,54-hexakis(sulfanylidene)-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47-tetracosazatridecacyclo[41.5.1.13,9.111,17.119,25.127,33.135,41.04,8.012,16.020,24.028,32.036,40.044,48]tetrapentacontane-6,14,22,30,38,46-hexone has a molecular weight of 1189.51 g/mol, XLogP of -2.94, 0 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7,13,15,21,23,29,31,37,39,45,47-dodecamethyl-49,50,51,52,53,54-hexakis(sulfanylidene)-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47-tetracosazatridecacyclo[41.5.1.13,9.111,17.119,25.127,33.135,41.04,8.012,16.020,24.028,32.036,40.044,48]tetrapentacontane-6,14,22,30,38,46-hexone is sourced from PubChem (CID 132562136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).