4-[[15,24,33-tris(4-carboxyphenoxy)-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(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]oxy]benzoic acid

C60H34N8O12 — CID 59912959

About 4-[[15,24,33-tris(4-carboxyphenoxy)-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(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]oxy]benzoic acid

4-[[15,24,33-tris(4-carboxyphenoxy)-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(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]oxy]benzoic acid (PubChem CID 59912959) has the molecular formula C60H34N8O12 and a molecular weight of 1058.98 g/mol. Its IUPAC name is 4-[[15,24,33-tris(4-carboxyphenoxy)-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(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]oxy]benzoic acid.

Molecular Properties

• Compound Name: 4-[[15,24,33-tris(4-carboxyphenoxy)-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(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]oxy]benzoic acid
• PubChem CID: 59912959
• Molecular Formula: C60H34N8O12
• Molecular Weight: 1058.98 g/mol
• Exact Mass: 1058.23
• IUPAC Name: 4-[[15,24,33-tris(4-carboxyphenoxy)-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(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]oxy]benzoic acid
• SMILES: O=C(O)c1ccc(Oc2ccc3c(c2)-c2nc-3nc3[nH]c(nc4nc(nc5[nH]c(n2)c2ccc(Oc6ccc(C(=O)O)cc6)cc52)-c2ccc(Oc5ccc(C(=O)O)cc5)cc2-4)c2ccc(Oc4ccc(C(=O)O)cc4)cc32)cc1
• InChI: InChI=1S/C60H34N8O12/c69-57(70)29-1-9-33(10-2-29)77-37-17-21-41-45(25-37)53-61-49(41)66-54-47-27-39(79-35-13-5-31(6-14-35)59(73)74)19-23-43(47)51(63-54)68-56-48-28-40(80-36-15-7-32(8-16-36)60(75)76)20-24-44(48)52(64-56)67-55-46-26-38(18-22-42(46)50(62-55)65-53)78-34-11-3-30(4-12-34)58(71)72/h1-28H,(H,69,70)(H,71,72)(H,73,74)(H,75,76)(H2,61,62,63,64,65,66,67,68)
• InChIKey: LEHYFARHJRWUFK-UHFFFAOYSA-N
• XLogP: 12.83
• TPSA: 295.04 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1058.98
LogP ≤ 5	12.83
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 4-[[15,24,33-tris(4-carboxyphenoxy)-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(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]oxy]benzoic acid?

The IUPAC name of 4-[[15,24,33-tris(4-carboxyphenoxy)-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(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]oxy]benzoic acid (CID 59912959) is 4-[[15,24,33-tris(4-carboxyphenoxy)-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(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]oxy]benzoic acid.

What is the SMILES notation for 4-[[15,24,33-tris(4-carboxyphenoxy)-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(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]oxy]benzoic acid?

The canonical SMILES for 4-[[15,24,33-tris(4-carboxyphenoxy)-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(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]oxy]benzoic acid is O=C(O)c1ccc(Oc2ccc3c(c2)-c2nc-3nc3[nH]c(nc4nc(nc5[nH]c(n2)c2ccc(Oc6ccc(C(=O)O)cc6)cc52)-c2ccc(Oc5ccc(C(=O)O)cc5)cc2-4)c2ccc(Oc4ccc(C(=O)O)cc4)cc32)cc1.

What is the InChIKey of 4-[[15,24,33-tris(4-carboxyphenoxy)-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(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]oxy]benzoic acid?

The InChIKey is LEHYFARHJRWUFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H34N8O12/c69-57(70)29-1-9-33(10-2-29)77-37-17-21-41-45(25-37)53-61-49(41)66-54-47-27-39(79-35-13-5-31(6-14-35)59(73)74)19-23-43(47)51(63-54)68-56-48-28-40(80-36-15-7-32(8-16-36)60(75)76)20-24-44(48)52(64-56)67-55-46-26-38(18-22-42(46)50(62-55)65-53)78-34-11-3-30(4-12-34)58(71)72/h1-28H,(H,69,70)(H,71,72)(H,73,74)(H,75,76)(H2,61,62,63,64,65,66,67,68).

What are the key properties of 4-[[15,24,33-tris(4-carboxyphenoxy)-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(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]oxy]benzoic acid?

4-[[15,24,33-tris(4-carboxyphenoxy)-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(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]oxy]benzoic acid has a molecular weight of 1058.98 g/mol, XLogP of 12.83, 12 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[15,24,33-tris(4-carboxyphenoxy)-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(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl]oxy]benzoic acid is sourced from PubChem (CID 59912959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).