14,17,23,26,32,35-hexakis[(4-tert-butylphenyl)sulfanyl]-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6-carboxylic acid

C93H90N8O2S6 — CID 71569587

IUPAC14,17,23,26,32,35-hexakis[(4-tert-butylphenyl)sulfanyl]-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6-carboxylic acid
SMILESCC(C)(C)c1ccc(Sc2ccc(Sc3ccc(C(C)(C)C)cc3)c3c2-c2nc-3nc3[nH]c(nc4nc(nc5[nH]c(n2)c2ccc(C(=O)O)cc52)-c2c(Sc5ccc(C(C)(C)C)cc5)ccc(Sc5ccc(C(C)(C)C)cc5)c2-4)c2c(Sc4ccc(C(C)(C)C)cc4)ccc(Sc4ccc(C(C)(C)C)cc4)c32)cc1
InChIInChI=1S/C93H90N8O2S6/c1-88(2,3)53-20-32-59(33-21-53)104-67-45-47-69(106-61-36-24-55(25-37-61)90(7,8)9)75-73(67)81-95-79-65-44-19-52(87(102)103)51-66(65)80(94-79)96-82-74-68(105-60-34-22-54(23-35-60)89(4,5)6)46-48-70(107-62-38-26-56(27-39-62)91(10,11)12)76(74)84(98-82)100-86-78-72(109-64-42-30-58(31-43-64)93(16,17)18)50-49-71(77(78)85(101-86)99-83(75)97-81)108-63-40-28-57(29-41-63)92(13,14)15/h19-51H,1-18H3,(H,102,103)(H2,94,95,96,97,98,99,100,101)
InChIKeyAMJDOOZKEPRUME-UHFFFAOYSA-N
MW1544.20 g/mol
LogP27.26
Rot. Bonds13

About 14,17,23,26,32,35-hexakis[(4-tert-butylphenyl)sulfanyl]-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6-carboxylic acid

14,17,23,26,32,35-hexakis[(4-tert-butylphenyl)sulfanyl]-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6-carboxylic acid (PubChem CID 71569587) has the molecular formula C93H90N8O2S6 and a molecular weight of 1544.20 g/mol. Its IUPAC name is 14,17,23,26,32,35-hexakis[(4-tert-butylphenyl)sulfanyl]-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6-carboxylic acid.

Molecular Properties

Compound Name14,17,23,26,32,35-hexakis[(4-tert-butylphenyl)sulfanyl]-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6-carboxylic acid
PubChem CID71569587
Molecular FormulaC93H90N8O2S6
Molecular Weight1544.20 g/mol
Exact Mass1542.55
IUPAC Name14,17,23,26,32,35-hexakis[(4-tert-butylphenyl)sulfanyl]-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6-carboxylic acid
SMILESCC(C)(C)c1ccc(Sc2ccc(Sc3ccc(C(C)(C)C)cc3)c3c2-c2nc-3nc3[nH]c(nc4nc(nc5[nH]c(n2)c2ccc(C(=O)O)cc52)-c2c(Sc5ccc(C(C)(C)C)cc5)ccc(Sc5ccc(C(C)(C)C)cc5)c2-4)c2c(Sc4ccc(C(C)(C)C)cc4)ccc(Sc4ccc(C(C)(C)C)cc4)c32)cc1
InChIInChI=1S/C93H90N8O2S6/c1-88(2,3)53-20-32-59(33-21-53)104-67-45-47-69(106-61-36-24-55(25-37-61)90(7,8)9)75-73(67)81-95-79-65-44-19-52(87(102)103)51-66(65)80(94-79)96-82-74-68(105-60-34-22-54(23-35-60)89(4,5)6)46-48-70(107-62-38-26-56(27-39-62)91(10,11)12)76(74)84(98-82)100-86-78-72(109-64-42-30-58(31-43-64)93(16,17)18)50-49-71(77(78)85(101-86)99-83(75)97-81)108-63-40-28-57(29-41-63)92(13,14)15/h19-51H,1-18H3,(H,102,103)(H2,94,95,96,97,98,99,100,101)
InChIKeyAMJDOOZKEPRUME-UHFFFAOYSA-N
XLogP27.26
TPSA146.22 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001544.20
LogP ≤ 527.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze 14,17,23,26,32,35-hexakis[(4-tert-butylphenyl)sulfanyl]-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6-carboxylic acid with MolForge

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Related Compounds

6,7,8,14-Tetratert-butyl-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(36),2,4(9),5,7,10,12,14,16,18,20,22,24,26,28,30,32,34-octadecaene-5-carboxylic acid
CID 136123953
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-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene-6,15,24,33-tetracarboxylic acid
CID 135483415
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-1,3(40),4(9),5,7,10,12,14,16,18,20,22,24,26,28,30(37),31,33,35-nonadecaene-6-carboxylic acid
CID 11534621
beta-Carboxyphthalocyanine
CID 137222986
Tetrakis(2-carboxyphenylsulfanyl)phthalocyanine
CID 156025974
Cobalt(2+) 10,17,24-tricarboxy-6H-phthalocyanin-29-ide-3-carboxylate
CID 138401586
Copper 15,24,33-tricarboxy-2,11,20,29,37,38,39-heptaza-40-azanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28(38),29,31(36),32,34-nonadecaene-6-carboxylate
CID 170852029
2-Methoxyethyl 5-methyl-2-[[14,17,23,26-tetrakis[(2,4-dimethylphenyl)sulfanyl]-6,7,15,16,24,25,33,34-octafluoro-8,32,35-tris[[2-(2-methoxyethoxycarbonyl)-4-methylphenyl]sulfanyl]-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(36),2,4(9),5,7,10(40),11,13(18),14,16,19,21(38),22(27),23,25,28,30,32,34-nonadecaen-5-yl]sulfanyl]benzoate
CID 172206761
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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6,7-dicarboxylic acid
CID 135786500
6,7-Bis[[3-(dimethylamino)phenyl]sulfanyl]-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-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35-octadecaene-5-carboxylic acid
CID 136594531
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(36),2,4(9),5,7,10(40),11,13(18),14,16,19(39),20,22(27),23,25,28(38),30,32,34-nonadecaene-6,15,24,33-tetracarboxylic acid
CID 369142
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(9),5,7,10,12,14,16,18,20,22(27),23,25,28(38),29,31(36),32,34-nonadecaene-6,15,24,33-tetracarboxylic acid
CID 5748271

Frequently Asked Questions

What is the IUPAC name of 14,17,23,26,32,35-hexakis[(4-tert-butylphenyl)sulfanyl]-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6-carboxylic acid?
The IUPAC name of 14,17,23,26,32,35-hexakis[(4-tert-butylphenyl)sulfanyl]-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6-carboxylic acid (CID 71569587) is 14,17,23,26,32,35-hexakis[(4-tert-butylphenyl)sulfanyl]-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6-carboxylic acid.
What is the SMILES notation for 14,17,23,26,32,35-hexakis[(4-tert-butylphenyl)sulfanyl]-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6-carboxylic acid?
The canonical SMILES for 14,17,23,26,32,35-hexakis[(4-tert-butylphenyl)sulfanyl]-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6-carboxylic acid is CC(C)(C)c1ccc(Sc2ccc(Sc3ccc(C(C)(C)C)cc3)c3c2-c2nc-3nc3[nH]c(nc4nc(nc5[nH]c(n2)c2ccc(C(=O)O)cc52)-c2c(Sc5ccc(C(C)(C)C)cc5)ccc(Sc5ccc(C(C)(C)C)cc5)c2-4)c2c(Sc4ccc(C(C)(C)C)cc4)ccc(Sc4ccc(C(C)(C)C)cc4)c32)cc1.
What is the InChIKey of 14,17,23,26,32,35-hexakis[(4-tert-butylphenyl)sulfanyl]-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6-carboxylic acid?
The InChIKey is AMJDOOZKEPRUME-UHFFFAOYSA-N. The full InChI is InChI=1S/C93H90N8O2S6/c1-88(2,3)53-20-32-59(33-21-53)104-67-45-47-69(106-61-36-24-55(25-37-61)90(7,8)9)75-73(67)81-95-79-65-44-19-52(87(102)103)51-66(65)80(94-79)96-82-74-68(105-60-34-22-54(23-35-60)89(4,5)6)46-48-70(107-62-38-26-56(27-39-62)91(10,11)12)76(74)84(98-82)100-86-78-72(109-64-42-30-58(31-43-64)93(16,17)18)50-49-71(77(78)85(101-86)99-83(75)97-81)108-63-40-28-57(29-41-63)92(13,14)15/h19-51H,1-18H3,(H,102,103)(H2,94,95,96,97,98,99,100,101).
What are the key properties of 14,17,23,26,32,35-hexakis[(4-tert-butylphenyl)sulfanyl]-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6-carboxylic acid?
14,17,23,26,32,35-hexakis[(4-tert-butylphenyl)sulfanyl]-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6-carboxylic acid has a molecular weight of 1544.20 g/mol, XLogP of 27.26, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 14,17,23,26,32,35-hexakis[(4-tert-butylphenyl)sulfanyl]-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-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene-6-carboxylic acid is sourced from PubChem (CID 71569587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).