5-[[12,18,39-tris(3,5-dicarboxyphenoxy)-25,29,33,37-tetramethyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-yl]oxy]benzene-1,3-dicarboxylic acid

C68H48O28 — CID 101077133

IUPAC5-[[12,18,39-tris(3,5-dicarboxyphenoxy)-25,29,33,37-tetramethyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-yl]oxy]benzene-1,3-dicarboxylic acid
SMILESCC1c2cc3c4c(Oc5cc(C(=O)O)cc(C(=O)O)c5)c2OCOc2c1cc1c(c2Oc2cc(C(=O)O)cc(C(=O)O)c2)OCOc2c(cc5c(c2Oc2cc(C(=O)O)cc(C(=O)O)c2)OCOc2c(cc(c(c2Oc2cc(C(=O)O)cc(C(=O)O)c2)OCO4)C3C)C5C)C1C
InChIInChI=1S/C68H48O28/c1-25-41-17-43-26(2)45-19-47-28(4)48-20-46-27(3)44-18-42(25)50-58(94-38-11-31(63(73)74)6-32(12-38)64(75)76)52(44)88-23-90-54(46)60(96-40-15-35(67(81)82)8-36(16-40)68(83)84)56(48)92-24-91-55(47)59(95-39-13-33(65(77)78)7-34(14-39)66(79)80)53(45)89-22-87-51(43)57(49(41)85-21-86-50)93-37-9-29(61(69)70)5-30(10-37)62(71)72/h5-20,25-28H,21-24H2,1-4H3,(H,69,70)(H,71,72)(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,83,84)
InChIKeyCGOHLIBSQDOVSC-UHFFFAOYSA-N
MW1313.10 g/mol
LogP12.28
Rot. Bonds16

About 5-[[12,18,39-tris(3,5-dicarboxyphenoxy)-25,29,33,37-tetramethyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-yl]oxy]benzene-1,3-dicarboxylic acid

5-[[12,18,39-tris(3,5-dicarboxyphenoxy)-25,29,33,37-tetramethyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-yl]oxy]benzene-1,3-dicarboxylic acid (PubChem CID 101077133) has the molecular formula C68H48O28 and a molecular weight of 1313.10 g/mol. Its IUPAC name is 5-[[12,18,39-tris(3,5-dicarboxyphenoxy)-25,29,33,37-tetramethyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-yl]oxy]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[[12,18,39-tris(3,5-dicarboxyphenoxy)-25,29,33,37-tetramethyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-yl]oxy]benzene-1,3-dicarboxylic acid
PubChem CID101077133
Molecular FormulaC68H48O28
Molecular Weight1313.10 g/mol
Exact Mass1312.23
IUPAC Name5-[[12,18,39-tris(3,5-dicarboxyphenoxy)-25,29,33,37-tetramethyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-yl]oxy]benzene-1,3-dicarboxylic acid
SMILESCC1c2cc3c4c(Oc5cc(C(=O)O)cc(C(=O)O)c5)c2OCOc2c1cc1c(c2Oc2cc(C(=O)O)cc(C(=O)O)c2)OCOc2c(cc5c(c2Oc2cc(C(=O)O)cc(C(=O)O)c2)OCOc2c(cc(c(c2Oc2cc(C(=O)O)cc(C(=O)O)c2)OCO4)C3C)C5C)C1C
InChIInChI=1S/C68H48O28/c1-25-41-17-43-26(2)45-19-47-28(4)48-20-46-27(3)44-18-42(25)50-58(94-38-11-31(63(73)74)6-32(12-38)64(75)76)52(44)88-23-90-54(46)60(96-40-15-35(67(81)82)8-36(16-40)68(83)84)56(48)92-24-91-55(47)59(95-39-13-33(65(77)78)7-34(14-39)66(79)80)53(45)89-22-87-51(43)57(49(41)85-21-86-50)93-37-9-29(61(69)70)5-30(10-37)62(71)72/h5-20,25-28H,21-24H2,1-4H3,(H,69,70)(H,71,72)(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,83,84)
InChIKeyCGOHLIBSQDOVSC-UHFFFAOYSA-N
XLogP12.28
TPSA409.16 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds16
Heavy Atoms96
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001313.10
LogP ≤ 512.28
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

Analyze 5-[[12,18,39-tris(3,5-dicarboxyphenoxy)-25,29,33,37-tetramethyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-yl]oxy]benzene-1,3-dicarboxylic acid with MolForge

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Related Compounds

2-[12,18,39-tris(carboxymethyl)-25,29,33,37-tetramethyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-yl]acetic acid
CID 100943986
(20S,28R,70R,78S)-35,41,57,63-tetramethoxy-20,24,28,70,74,78,81,86-octamethyl-3,5,8,10,13,15,31,33,37,39,43,45,48,50,53,55,59,61,65,67-icosaoxanonadecacyclo[67.11.3.317,29.02,51.06,82.07,68.011,30.016,47.019,46.021,42.023,40.025,36.027,34.052,79.056,77.058,75.062,73.064,71.012,85]hexaoctaconta-1(80),2(51),6,11,16(47),17,19(46),21,23(40),25(36),26,29,34,41,52(79),56,58(75),62(73),63,68,71,76,82,84-tetracosaene
CID 100977299
4-(1,3-benzodioxol-5-yloxy)-3,5-difluorobenzoic acid
CID 63076520
3-(1,3-benzodioxol-4-yloxy)benzoic acid
CID 57291744
3-hydroxy-5-[(3-methyl-4-oxo-2H-1,3-benzoxazin-7-yl)oxy]benzoic acid
CID 143336294
7-bromo-1,3-benzodioxole-5-carboxylic acid
CID 4739141
CID 173009795
CID 173009795
7-(4-carboxy-2-methoxyphenoxy)-1,3-benzodioxole-5-carboxylic acid
CID 630392
5-[(1,3-dioxo-2-benzofuran-5-yl)oxy]benzene-1,3-dicarboxylic acid
CID 101232530
1-[3-acetyl-5-(3,5-diacetylphenoxy)phenyl]ethanone;ethane
CID 142513776
3-amino-5-[4-(3-amino-5-carboxyphenoxy)phenoxy]benzoic acid
CID 139816364
azane;benzene-1,3,5-tricarboxylic acid
CID 172833509

Frequently Asked Questions

What is the IUPAC name of 5-[[12,18,39-tris(3,5-dicarboxyphenoxy)-25,29,33,37-tetramethyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-yl]oxy]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[[12,18,39-tris(3,5-dicarboxyphenoxy)-25,29,33,37-tetramethyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-yl]oxy]benzene-1,3-dicarboxylic acid (CID 101077133) is 5-[[12,18,39-tris(3,5-dicarboxyphenoxy)-25,29,33,37-tetramethyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-yl]oxy]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[[12,18,39-tris(3,5-dicarboxyphenoxy)-25,29,33,37-tetramethyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-yl]oxy]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[[12,18,39-tris(3,5-dicarboxyphenoxy)-25,29,33,37-tetramethyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-yl]oxy]benzene-1,3-dicarboxylic acid is CC1c2cc3c4c(Oc5cc(C(=O)O)cc(C(=O)O)c5)c2OCOc2c1cc1c(c2Oc2cc(C(=O)O)cc(C(=O)O)c2)OCOc2c(cc5c(c2Oc2cc(C(=O)O)cc(C(=O)O)c2)OCOc2c(cc(c(c2Oc2cc(C(=O)O)cc(C(=O)O)c2)OCO4)C3C)C5C)C1C.
What is the InChIKey of 5-[[12,18,39-tris(3,5-dicarboxyphenoxy)-25,29,33,37-tetramethyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-yl]oxy]benzene-1,3-dicarboxylic acid?
The InChIKey is CGOHLIBSQDOVSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H48O28/c1-25-41-17-43-26(2)45-19-47-28(4)48-20-46-27(3)44-18-42(25)50-58(94-38-11-31(63(73)74)6-32(12-38)64(75)76)52(44)88-23-90-54(46)60(96-40-15-35(67(81)82)8-36(16-40)68(83)84)56(48)92-24-91-55(47)59(95-39-13-33(65(77)78)7-34(14-39)66(79)80)53(45)89-22-87-51(43)57(49(41)85-21-86-50)93-37-9-29(61(69)70)5-30(10-37)62(71)72/h5-20,25-28H,21-24H2,1-4H3,(H,69,70)(H,71,72)(H,73,74)(H,75,76)(H,77,78)(H,79,80)(H,81,82)(H,83,84).
What are the key properties of 5-[[12,18,39-tris(3,5-dicarboxyphenoxy)-25,29,33,37-tetramethyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-yl]oxy]benzene-1,3-dicarboxylic acid?
5-[[12,18,39-tris(3,5-dicarboxyphenoxy)-25,29,33,37-tetramethyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-yl]oxy]benzene-1,3-dicarboxylic acid has a molecular weight of 1313.10 g/mol, XLogP of 12.28, 16 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[12,18,39-tris(3,5-dicarboxyphenoxy)-25,29,33,37-tetramethyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-yl]oxy]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 101077133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).