16-iodo-6,7,24,25,33,34-hexakis(propylsulfonyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12,14,16,18,20,22,24,26,28(38),29,31,33,35-nonadecaene

C50H53IN8O12S6 — CID 10630283

IUPAC16-iodo-6,7,24,25,33,34-hexakis(propylsulfonyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12,14,16,18,20,22,24,26,28(38),29,31,33,35-nonadecaene
SMILESCCCS(=O)(=O)c1cc2c(cc1S(=O)(=O)CCC)-c1nc-2nc2nc(nc3[nH]c(nc4[nH]c(n1)c1cc(I)ccc41)c1cc(S(=O)(=O)CCC)c(S(=O)(=O)CCC)cc31)-c1cc(S(=O)(=O)CCC)c(S(=O)(=O)CCC)cc1-2
InChIInChI=1S/C50H53IN8O12S6/c1-7-15-72(60,61)37-22-31-32(23-38(37)73(62,63)16-8-2)47-55-45(31)53-43-29-14-13-28(51)21-30(29)44(52-43)54-46-33-24-39(74(64,65)17-9-3)40(75(66,67)18-10-4)25-34(33)48(56-46)58-50-36-27-42(77(70,71)20-12-6)41(76(68,69)19-11-5)26-35(36)49(57-47)59-50/h13-14,21-27H,7-12,15-20H2,1-6H3,(H2,52,53,54,55,56,57,58,59)
InChIKeyDAQUZIXIHFKZKU-UHFFFAOYSA-N
MW1277.32 g/mol
LogP8.58
Rot. Bonds18

About 16-iodo-6,7,24,25,33,34-hexakis(propylsulfonyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12,14,16,18,20,22,24,26,28(38),29,31,33,35-nonadecaene

16-iodo-6,7,24,25,33,34-hexakis(propylsulfonyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12,14,16,18,20,22,24,26,28(38),29,31,33,35-nonadecaene (PubChem CID 10630283) has the molecular formula C50H53IN8O12S6 and a molecular weight of 1277.32 g/mol. Its IUPAC name is 16-iodo-6,7,24,25,33,34-hexakis(propylsulfonyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12,14,16,18,20,22,24,26,28(38),29,31,33,35-nonadecaene.

Molecular Properties

Compound Name16-iodo-6,7,24,25,33,34-hexakis(propylsulfonyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12,14,16,18,20,22,24,26,28(38),29,31,33,35-nonadecaene
PubChem CID10630283
Molecular FormulaC50H53IN8O12S6
Molecular Weight1277.32 g/mol
Exact Mass1276.12
IUPAC Name16-iodo-6,7,24,25,33,34-hexakis(propylsulfonyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12,14,16,18,20,22,24,26,28(38),29,31,33,35-nonadecaene
SMILESCCCS(=O)(=O)c1cc2c(cc1S(=O)(=O)CCC)-c1nc-2nc2nc(nc3[nH]c(nc4[nH]c(n1)c1cc(I)ccc41)c1cc(S(=O)(=O)CCC)c(S(=O)(=O)CCC)cc31)-c1cc(S(=O)(=O)CCC)c(S(=O)(=O)CCC)cc1-2
InChIInChI=1S/C50H53IN8O12S6/c1-7-15-72(60,61)37-22-31-32(23-38(37)73(62,63)16-8-2)47-55-45(31)53-43-29-14-13-28(51)21-30(29)44(52-43)54-46-33-24-39(74(64,65)17-9-3)40(75(66,67)18-10-4)25-34(33)48(56-46)58-50-36-27-42(77(70,71)20-12-6)41(76(68,69)19-11-5)26-35(36)49(57-47)59-50/h13-14,21-27H,7-12,15-20H2,1-6H3,(H2,52,53,54,55,56,57,58,59)
InChIKeyDAQUZIXIHFKZKU-UHFFFAOYSA-N
XLogP8.58
TPSA313.76 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001277.32
LogP ≤ 58.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 16-iodo-6,7,24,25,33,34-hexakis(propylsulfonyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12,14,16,18,20,22,24,26,28(38),29,31,33,35-nonadecaene 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

3,4',4'',4'''-Tetrasulfonyl copper phthalocyanine, tetra sodium salt
CID 3005642
Tetrahydrogen [29H,31H-phthalocyanine-2,9,16,23-tetrasulphonato(6-)-N29,N30,N31,N32]cobaltate(4-)
CID 159733
Copper, (N,N',N'',N'''-tetrakis(3-(dimethylamino)propyl)-29H,31H-phthalocyanine-C,C,C,C-tetrasulfonamidato(2-)-kappaN29,kappaN30,kappaN31,kappaN32)-
CID 171854
CID 76045758
CID 76045758
CID 171666230
CID 171666230
Phthalocyanine tetrasulfonic acid
CID 135406773
CID 6013640
CID 6013640
ZN(II) Phthalocyanine tetrasulfonic acid
CID 6517763
Zinc(II) phthalocyanine trisulfonic acid
CID 75012729
Cuprate(2-), [29H,31H-phthalocyanine-2,16-disulfonato(4-)-kappaN29,kappaN30,kappaN31,kappaN32]-, ammonium (1:2), (SP-4-1)-
CID 172834
tris(octadec-9-enylammonium) (trisulfonatophthalocyaninato)copper(II)
CID 138059626
nickel(ii) phthalocyanine-tetrasulfonic acid tetrasodium salt
CID 22836350

Frequently Asked Questions

What is the IUPAC name of 16-iodo-6,7,24,25,33,34-hexakis(propylsulfonyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12,14,16,18,20,22,24,26,28(38),29,31,33,35-nonadecaene?
The IUPAC name of 16-iodo-6,7,24,25,33,34-hexakis(propylsulfonyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12,14,16,18,20,22,24,26,28(38),29,31,33,35-nonadecaene (CID 10630283) is 16-iodo-6,7,24,25,33,34-hexakis(propylsulfonyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12,14,16,18,20,22,24,26,28(38),29,31,33,35-nonadecaene.
What is the SMILES notation for 16-iodo-6,7,24,25,33,34-hexakis(propylsulfonyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12,14,16,18,20,22,24,26,28(38),29,31,33,35-nonadecaene?
The canonical SMILES for 16-iodo-6,7,24,25,33,34-hexakis(propylsulfonyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12,14,16,18,20,22,24,26,28(38),29,31,33,35-nonadecaene is CCCS(=O)(=O)c1cc2c(cc1S(=O)(=O)CCC)-c1nc-2nc2nc(nc3[nH]c(nc4[nH]c(n1)c1cc(I)ccc41)c1cc(S(=O)(=O)CCC)c(S(=O)(=O)CCC)cc31)-c1cc(S(=O)(=O)CCC)c(S(=O)(=O)CCC)cc1-2.
What is the InChIKey of 16-iodo-6,7,24,25,33,34-hexakis(propylsulfonyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12,14,16,18,20,22,24,26,28(38),29,31,33,35-nonadecaene?
The InChIKey is DAQUZIXIHFKZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H53IN8O12S6/c1-7-15-72(60,61)37-22-31-32(23-38(37)73(62,63)16-8-2)47-55-45(31)53-43-29-14-13-28(51)21-30(29)44(52-43)54-46-33-24-39(74(64,65)17-9-3)40(75(66,67)18-10-4)25-34(33)48(56-46)58-50-36-27-42(77(70,71)20-12-6)41(76(68,69)19-11-5)26-35(36)49(57-47)59-50/h13-14,21-27H,7-12,15-20H2,1-6H3,(H2,52,53,54,55,56,57,58,59).
What are the key properties of 16-iodo-6,7,24,25,33,34-hexakis(propylsulfonyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12,14,16,18,20,22,24,26,28(38),29,31,33,35-nonadecaene?
16-iodo-6,7,24,25,33,34-hexakis(propylsulfonyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12,14,16,18,20,22,24,26,28(38),29,31,33,35-nonadecaene has a molecular weight of 1277.32 g/mol, XLogP of 8.58, 18 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 16-iodo-6,7,24,25,33,34-hexakis(propylsulfonyl)-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),2,4,6,8,10,12,14,16,18,20,22,24,26,28(38),29,31,33,35-nonadecaene is sourced from PubChem (CID 10630283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).