palladium;4-[2,7,17-tris(4-carboxyphenyl)-21,22-diaza-23-azanidapentacyclo[16.2.1.13,6.18,11.013,16]tricosa-1(21),2,4,6,8(22),9,11,13(16),14,17,19-undecaen-12-yl]benzoic acid

C48H28N3O8Pd- — CID 172878400

IUPACpalladium;4-[2,7,17-tris(4-carboxyphenyl)-21,22-diaza-23-azanidapentacyclo[16.2.1.13,6.18,11.013,16]tricosa-1(21),2,4,6,8(22),9,11,13(16),14,17,19-undecaen-12-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2c3nc(c(-c4ccc(C(=O)O)cc4)c4ccc([n-]4)c(-c4ccc(C(=O)O)cc4)c4nc(c(-c5ccc(C(=O)O)cc5)c5ccc2=5)C=C4)C=C3)cc1.[Pd]
InChIInChI=1S/C48H29N3O8.Pd/c52-45(53)29-9-1-25(2-10-29)41-33-17-18-34(33)42(26-3-11-30(12-4-26)46(54)55)36-20-22-38(50-36)44(28-7-15-32(16-8-28)48(58)59)40-24-23-39(51-40)43(37-21-19-35(41)49-37)27-5-13-31(14-6-27)47(56)57;/h1-24H,(H5,49,50,51,52,53,54,55,56,57,58,59);/p-1/b41-33+,41-35-,42-34+,42-36-,43-37-,43-39-,44-38-,44-40-;
InChIKeyUYQGMLQGEKZXJX-NAJILLTJSA-M
MW881.19 g/mol
LogP9.42
Rot. Bonds8

About palladium;4-[2,7,17-tris(4-carboxyphenyl)-21,22-diaza-23-azanidapentacyclo[16.2.1.13,6.18,11.013,16]tricosa-1(21),2,4,6,8(22),9,11,13(16),14,17,19-undecaen-12-yl]benzoic acid

palladium;4-[2,7,17-tris(4-carboxyphenyl)-21,22-diaza-23-azanidapentacyclo[16.2.1.13,6.18,11.013,16]tricosa-1(21),2,4,6,8(22),9,11,13(16),14,17,19-undecaen-12-yl]benzoic acid (PubChem CID 172878400) has the molecular formula C48H28N3O8Pd- and a molecular weight of 881.19 g/mol. Its IUPAC name is palladium;4-[2,7,17-tris(4-carboxyphenyl)-21,22-diaza-23-azanidapentacyclo[16.2.1.13,6.18,11.013,16]tricosa-1(21),2,4,6,8(22),9,11,13(16),14,17,19-undecaen-12-yl]benzoic acid.

Molecular Properties

Compound Namepalladium;4-[2,7,17-tris(4-carboxyphenyl)-21,22-diaza-23-azanidapentacyclo[16.2.1.13,6.18,11.013,16]tricosa-1(21),2,4,6,8(22),9,11,13(16),14,17,19-undecaen-12-yl]benzoic acid
PubChem CID172878400
Molecular FormulaC48H28N3O8Pd-
Molecular Weight881.19 g/mol
Exact Mass880.09
IUPAC Namepalladium;4-[2,7,17-tris(4-carboxyphenyl)-21,22-diaza-23-azanidapentacyclo[16.2.1.13,6.18,11.013,16]tricosa-1(21),2,4,6,8(22),9,11,13(16),14,17,19-undecaen-12-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2c3nc(c(-c4ccc(C(=O)O)cc4)c4ccc([n-]4)c(-c4ccc(C(=O)O)cc4)c4nc(c(-c5ccc(C(=O)O)cc5)c5ccc2=5)C=C4)C=C3)cc1.[Pd]
InChIInChI=1S/C48H29N3O8.Pd/c52-45(53)29-9-1-25(2-10-29)41-33-17-18-34(33)42(26-3-11-30(12-4-26)46(54)55)36-20-22-38(50-36)44(28-7-15-32(16-8-28)48(58)59)40-24-23-39(51-40)43(37-21-19-35(41)49-37)27-5-13-31(14-6-27)47(56)57;/h1-24H,(H5,49,50,51,52,53,54,55,56,57,58,59);/p-1/b41-33+,41-35-,42-34+,42-36-,43-37-,43-39-,44-38-,44-40-;
InChIKeyUYQGMLQGEKZXJX-NAJILLTJSA-M
XLogP9.42
TPSA189.08 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500881.19
LogP ≤ 59.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze palladium;4-[2,7,17-tris(4-carboxyphenyl)-21,22-diaza-23-azanidapentacyclo[16.2.1.13,6.18,11.013,16]tricosa-1(21),2,4,6,8(22),9,11,13(16),14,17,19-undecaen-12-yl]benzoic acid with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of palladium;4-[2,7,17-tris(4-carboxyphenyl)-21,22-diaza-23-azanidapentacyclo[16.2.1.13,6.18,11.013,16]tricosa-1(21),2,4,6,8(22),9,11,13(16),14,17,19-undecaen-12-yl]benzoic acid?
The IUPAC name of palladium;4-[2,7,17-tris(4-carboxyphenyl)-21,22-diaza-23-azanidapentacyclo[16.2.1.13,6.18,11.013,16]tricosa-1(21),2,4,6,8(22),9,11,13(16),14,17,19-undecaen-12-yl]benzoic acid (CID 172878400) is palladium;4-[2,7,17-tris(4-carboxyphenyl)-21,22-diaza-23-azanidapentacyclo[16.2.1.13,6.18,11.013,16]tricosa-1(21),2,4,6,8(22),9,11,13(16),14,17,19-undecaen-12-yl]benzoic acid.
What is the SMILES notation for palladium;4-[2,7,17-tris(4-carboxyphenyl)-21,22-diaza-23-azanidapentacyclo[16.2.1.13,6.18,11.013,16]tricosa-1(21),2,4,6,8(22),9,11,13(16),14,17,19-undecaen-12-yl]benzoic acid?
The canonical SMILES for palladium;4-[2,7,17-tris(4-carboxyphenyl)-21,22-diaza-23-azanidapentacyclo[16.2.1.13,6.18,11.013,16]tricosa-1(21),2,4,6,8(22),9,11,13(16),14,17,19-undecaen-12-yl]benzoic acid is O=C(O)c1ccc(-c2c3nc(c(-c4ccc(C(=O)O)cc4)c4ccc([n-]4)c(-c4ccc(C(=O)O)cc4)c4nc(c(-c5ccc(C(=O)O)cc5)c5ccc2=5)C=C4)C=C3)cc1.[Pd].
What is the InChIKey of palladium;4-[2,7,17-tris(4-carboxyphenyl)-21,22-diaza-23-azanidapentacyclo[16.2.1.13,6.18,11.013,16]tricosa-1(21),2,4,6,8(22),9,11,13(16),14,17,19-undecaen-12-yl]benzoic acid?
The InChIKey is UYQGMLQGEKZXJX-NAJILLTJSA-M. The full InChI is InChI=1S/C48H29N3O8.Pd/c52-45(53)29-9-1-25(2-10-29)41-33-17-18-34(33)42(26-3-11-30(12-4-26)46(54)55)36-20-22-38(50-36)44(28-7-15-32(16-8-28)48(58)59)40-24-23-39(51-40)43(37-21-19-35(41)49-37)27-5-13-31(14-6-27)47(56)57;/h1-24H,(H5,49,50,51,52,53,54,55,56,57,58,59);/p-1/b41-33+,41-35-,42-34+,42-36-,43-37-,43-39-,44-38-,44-40-;.
What are the key properties of palladium;4-[2,7,17-tris(4-carboxyphenyl)-21,22-diaza-23-azanidapentacyclo[16.2.1.13,6.18,11.013,16]tricosa-1(21),2,4,6,8(22),9,11,13(16),14,17,19-undecaen-12-yl]benzoic acid?
palladium;4-[2,7,17-tris(4-carboxyphenyl)-21,22-diaza-23-azanidapentacyclo[16.2.1.13,6.18,11.013,16]tricosa-1(21),2,4,6,8(22),9,11,13(16),14,17,19-undecaen-12-yl]benzoic acid has a molecular weight of 881.19 g/mol, XLogP of 9.42, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for palladium;4-[2,7,17-tris(4-carboxyphenyl)-21,22-diaza-23-azanidapentacyclo[16.2.1.13,6.18,11.013,16]tricosa-1(21),2,4,6,8(22),9,11,13(16),14,17,19-undecaen-12-yl]benzoic acid is sourced from PubChem (CID 172878400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).