4-[14,23,32-tritert-butyl-5-(4-carboxyphenyl)-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]tetracontan-6-yl]benzoic acid;zinc

C58H88N8O4Zn — CID 173111852

IUPAC4-[14,23,32-tritert-butyl-5-(4-carboxyphenyl)-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]tetracontan-6-yl]benzoic acid;zinc
SMILESCC(C)(C)C1CCCC2C3NC(NC4NC(NC5NC(NC6NC(N3)C3C6CCCC3C(C)(C)C)C3C5CCCC3C(C)(C)C)C3C4CCC(c4ccc(C(=O)O)cc4)C3c3ccc(C(=O)O)cc3)C21.[Zn]
InChIInChI=1S/C58H88N8O4.Zn/c1-56(2,3)38-16-10-13-34-42(38)50-59-46(34)61-51-44-36(15-12-18-40(44)58(7,8)9)48(63-51)65-53-45-37(49(66-53)64-52-43-35(47(60-50)62-52)14-11-17-39(43)57(4,5)6)28-27-33(29-19-23-31(24-20-29)54(67)68)41(45)30-21-25-32(26-22-30)55(69)70;/h19-26,33-53,59-66H,10-18,27-28H2,1-9H3,(H,67,68)(H,69,70);
InChIKeyBFEOPIWJUBKBJZ-UHFFFAOYSA-N
MW1026.78 g/mol
LogP8.60
Rot. Bonds4

About 4-[14,23,32-tritert-butyl-5-(4-carboxyphenyl)-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]tetracontan-6-yl]benzoic acid;zinc

4-[14,23,32-tritert-butyl-5-(4-carboxyphenyl)-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]tetracontan-6-yl]benzoic acid;zinc (PubChem CID 173111852) has the molecular formula C58H88N8O4Zn and a molecular weight of 1026.78 g/mol. Its IUPAC name is 4-[14,23,32-tritert-butyl-5-(4-carboxyphenyl)-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]tetracontan-6-yl]benzoic acid;zinc.

Molecular Properties

Compound Name4-[14,23,32-tritert-butyl-5-(4-carboxyphenyl)-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]tetracontan-6-yl]benzoic acid;zinc
PubChem CID173111852
Molecular FormulaC58H88N8O4Zn
Molecular Weight1026.78 g/mol
Exact Mass1024.62
IUPAC Name4-[14,23,32-tritert-butyl-5-(4-carboxyphenyl)-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]tetracontan-6-yl]benzoic acid;zinc
SMILESCC(C)(C)C1CCCC2C3NC(NC4NC(NC5NC(NC6NC(N3)C3C6CCCC3C(C)(C)C)C3C5CCCC3C(C)(C)C)C3C4CCC(c4ccc(C(=O)O)cc4)C3c3ccc(C(=O)O)cc3)C21.[Zn]
InChIInChI=1S/C58H88N8O4.Zn/c1-56(2,3)38-16-10-13-34-42(38)50-59-46(34)61-51-44-36(15-12-18-40(44)58(7,8)9)48(63-51)65-53-45-37(49(66-53)64-52-43-35(47(60-50)62-52)14-11-17-39(43)57(4,5)6)28-27-33(29-19-23-31(24-20-29)54(67)68)41(45)30-21-25-32(26-22-30)55(69)70;/h19-26,33-53,59-66H,10-18,27-28H2,1-9H3,(H,67,68)(H,69,70);
InChIKeyBFEOPIWJUBKBJZ-UHFFFAOYSA-N
XLogP8.60
TPSA170.84 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001026.78
LogP ≤ 58.60
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-[14,23,32-tritert-butyl-5-(4-carboxyphenyl)-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]tetracontan-6-yl]benzoic acid;zinc with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[14,23,32-tritert-butyl-5-(4-carboxyphenyl)-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]tetracontan-6-yl]benzoic acid;zinc?
The IUPAC name of 4-[14,23,32-tritert-butyl-5-(4-carboxyphenyl)-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]tetracontan-6-yl]benzoic acid;zinc (CID 173111852) is 4-[14,23,32-tritert-butyl-5-(4-carboxyphenyl)-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]tetracontan-6-yl]benzoic acid;zinc.
What is the SMILES notation for 4-[14,23,32-tritert-butyl-5-(4-carboxyphenyl)-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]tetracontan-6-yl]benzoic acid;zinc?
The canonical SMILES for 4-[14,23,32-tritert-butyl-5-(4-carboxyphenyl)-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]tetracontan-6-yl]benzoic acid;zinc is CC(C)(C)C1CCCC2C3NC(NC4NC(NC5NC(NC6NC(N3)C3C6CCCC3C(C)(C)C)C3C5CCCC3C(C)(C)C)C3C4CCC(c4ccc(C(=O)O)cc4)C3c3ccc(C(=O)O)cc3)C21.[Zn].
What is the InChIKey of 4-[14,23,32-tritert-butyl-5-(4-carboxyphenyl)-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]tetracontan-6-yl]benzoic acid;zinc?
The InChIKey is BFEOPIWJUBKBJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H88N8O4.Zn/c1-56(2,3)38-16-10-13-34-42(38)50-59-46(34)61-51-44-36(15-12-18-40(44)58(7,8)9)48(63-51)65-53-45-37(49(66-53)64-52-43-35(47(60-50)62-52)14-11-17-39(43)57(4,5)6)28-27-33(29-19-23-31(24-20-29)54(67)68)41(45)30-21-25-32(26-22-30)55(69)70;/h19-26,33-53,59-66H,10-18,27-28H2,1-9H3,(H,67,68)(H,69,70);.
What are the key properties of 4-[14,23,32-tritert-butyl-5-(4-carboxyphenyl)-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]tetracontan-6-yl]benzoic acid;zinc?
4-[14,23,32-tritert-butyl-5-(4-carboxyphenyl)-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]tetracontan-6-yl]benzoic acid;zinc has a molecular weight of 1026.78 g/mol, XLogP of 8.60, 4 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[14,23,32-tritert-butyl-5-(4-carboxyphenyl)-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]tetracontan-6-yl]benzoic acid;zinc is sourced from PubChem (CID 173111852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).