4-[11,20,29-tris(4-carboxyphenyl)-37,38,39,40-tetrazanonacyclo[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(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-2-yl]benzoic acid

C64H38N4O8 — CID 87857267

IUPAC4-[11,20,29-tris(4-carboxyphenyl)-37,38,39,40-tetrazanonacyclo[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(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2c3nc(c(-c4ccc(C(=O)O)cc4)c4[nH]c(c(-c5ccc(C(=O)O)cc5)c5nc(c(-c6ccc(C(=O)O)cc6)c6[nH]c2c2ccccc62)-c2ccccc2-5)c2ccccc42)-c2ccccc2-3)cc1
InChIInChI=1S/C64H38N4O8/c69-61(70)37-25-17-33(18-26-37)49-53-41-9-1-2-10-42(41)54(65-53)50(34-19-27-38(28-20-34)62(71)72)56-45-13-5-6-14-46(45)58(67-56)52(36-23-31-40(32-24-36)64(75)76)60-48-16-8-7-15-47(48)59(68-60)51(35-21-29-39(30-22-35)63(73)74)57-44-12-4-3-11-43(44)55(49)66-57/h1-32,65,68H,(H,69,70)(H,71,72)(H,73,74)(H,75,76)/b53-49-,54-50-,55-49-,56-50-,57-51-,58-52-,59-51-,60-52-
InChIKeyYTMVZILSGCAFGJ-CEFGTSHDSA-N
MW991.03 g/mol
LogP14.75
Rot. Bonds8

About 4-[11,20,29-tris(4-carboxyphenyl)-37,38,39,40-tetrazanonacyclo[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(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-2-yl]benzoic acid

4-[11,20,29-tris(4-carboxyphenyl)-37,38,39,40-tetrazanonacyclo[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(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-2-yl]benzoic acid (PubChem CID 87857267) has the molecular formula C64H38N4O8 and a molecular weight of 991.03 g/mol. Its IUPAC name is 4-[11,20,29-tris(4-carboxyphenyl)-37,38,39,40-tetrazanonacyclo[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(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[11,20,29-tris(4-carboxyphenyl)-37,38,39,40-tetrazanonacyclo[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(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-2-yl]benzoic acid
PubChem CID87857267
Molecular FormulaC64H38N4O8
Molecular Weight991.03 g/mol
Exact Mass990.27
IUPAC Name4-[11,20,29-tris(4-carboxyphenyl)-37,38,39,40-tetrazanonacyclo[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(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2c3nc(c(-c4ccc(C(=O)O)cc4)c4[nH]c(c(-c5ccc(C(=O)O)cc5)c5nc(c(-c6ccc(C(=O)O)cc6)c6[nH]c2c2ccccc62)-c2ccccc2-5)c2ccccc42)-c2ccccc2-3)cc1
InChIInChI=1S/C64H38N4O8/c69-61(70)37-25-17-33(18-26-37)49-53-41-9-1-2-10-42(41)54(65-53)50(34-19-27-38(28-20-34)62(71)72)56-45-13-5-6-14-46(45)58(67-56)52(36-23-31-40(32-24-36)64(75)76)60-48-16-8-7-15-47(48)59(68-60)51(35-21-29-39(30-22-35)63(73)74)57-44-12-4-3-11-43(44)55(49)66-57/h1-32,65,68H,(H,69,70)(H,71,72)(H,73,74)(H,75,76)/b53-49-,54-50-,55-49-,56-50-,57-51-,58-52-,59-51-,60-52-
InChIKeyYTMVZILSGCAFGJ-CEFGTSHDSA-N
XLogP14.75
TPSA206.56 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500991.03
LogP ≤ 514.75
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 4-[11,20,29-tris(4-carboxyphenyl)-37,38,39,40-tetrazanonacyclo[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(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-2-yl]benzoic acid with MolForge

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Related Compounds

N-[4-[3-aminopropyl-[4-(3-aminopropylamino)butyl]amino]butyl]-4-[11,20,29-tris[4-[4-[3-aminopropyl-[4-(3-aminopropylamino)butyl]amino]butylcarbamoyl]phenyl]-37,38,39,40-tetrazanonacyclo[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(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-2-yl]benzamide
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4-naphthalen-1-ylbenzoic acid
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4-(2,3,5-triphenylphenyl)benzoic acid
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2,15,28,41-tetrakis(3-phenylphenyl)-53,54,55,56-tetrazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(53),2,4,6,8,10,12,14,16(55),17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51-heptacosaene
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sodium;hydride;4-phenylbenzoic acid
CID 173392993
potassium;hydride;4-phenylbenzoic acid
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CID 57126411
4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)benzoic acid
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4-(5,15-diphenyl-22,23-dihydro-21H-corrin-10-yl)benzoic acid
CID 136902021
6-naphthalen-1-ylnaphthalene-2-carboxylic acid
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CID 102350875

Frequently Asked Questions

What is the IUPAC name of 4-[11,20,29-tris(4-carboxyphenyl)-37,38,39,40-tetrazanonacyclo[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(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-2-yl]benzoic acid?
The IUPAC name of 4-[11,20,29-tris(4-carboxyphenyl)-37,38,39,40-tetrazanonacyclo[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(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-2-yl]benzoic acid (CID 87857267) is 4-[11,20,29-tris(4-carboxyphenyl)-37,38,39,40-tetrazanonacyclo[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(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-2-yl]benzoic acid.
What is the SMILES notation for 4-[11,20,29-tris(4-carboxyphenyl)-37,38,39,40-tetrazanonacyclo[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(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-2-yl]benzoic acid?
The canonical SMILES for 4-[11,20,29-tris(4-carboxyphenyl)-37,38,39,40-tetrazanonacyclo[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(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-2-yl]benzoic acid is O=C(O)c1ccc(-c2c3nc(c(-c4ccc(C(=O)O)cc4)c4[nH]c(c(-c5ccc(C(=O)O)cc5)c5nc(c(-c6ccc(C(=O)O)cc6)c6[nH]c2c2ccccc62)-c2ccccc2-5)c2ccccc42)-c2ccccc2-3)cc1.
What is the InChIKey of 4-[11,20,29-tris(4-carboxyphenyl)-37,38,39,40-tetrazanonacyclo[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(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-2-yl]benzoic acid?
The InChIKey is YTMVZILSGCAFGJ-CEFGTSHDSA-N. The full InChI is InChI=1S/C64H38N4O8/c69-61(70)37-25-17-33(18-26-37)49-53-41-9-1-2-10-42(41)54(65-53)50(34-19-27-38(28-20-34)62(71)72)56-45-13-5-6-14-46(45)58(67-56)52(36-23-31-40(32-24-36)64(75)76)60-48-16-8-7-15-47(48)59(68-60)51(35-21-29-39(30-22-35)63(73)74)57-44-12-4-3-11-43(44)55(49)66-57/h1-32,65,68H,(H,69,70)(H,71,72)(H,73,74)(H,75,76)/b53-49-,54-50-,55-49-,56-50-,57-51-,58-52-,59-51-,60-52-.
What are the key properties of 4-[11,20,29-tris(4-carboxyphenyl)-37,38,39,40-tetrazanonacyclo[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(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-2-yl]benzoic acid?
4-[11,20,29-tris(4-carboxyphenyl)-37,38,39,40-tetrazanonacyclo[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(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-2-yl]benzoic acid has a molecular weight of 991.03 g/mol, XLogP of 14.75, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[11,20,29-tris(4-carboxyphenyl)-37,38,39,40-tetrazanonacyclo[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(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaen-2-yl]benzoic acid is sourced from PubChem (CID 87857267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).