zinc;4-[10,15-bis(4-carboxylatophenyl)-20-[4-(dioxidomethylidene)cyclohexa-2,5-dien-1-ylidene]porphyrin-24-id-5-yl]benzoate;hydron

C48H28N4O8Zn — CID 5488877

IUPACzinc;4-[10,15-bis(4-carboxylatophenyl)-20-[4-(dioxidomethylidene)cyclohexa-2,5-dien-1-ylidene]porphyrin-24-id-5-yl]benzoate;hydron
SMILESO=C([O-])c1ccc(/C2=C3\C=CC(=N3)C(=c3ccc(=C([O-])[O-])cc3)c3ccc([n-]3)/C(c3ccc(C(=O)[O-])cc3)=C3C=CC(=N/3)/C(c3ccc(C(=O)[O-])cc3)=C3/C=CC2=N3)cc1.[H+].[H+].[H+].[H+].[Zn+2]
InChIInChI=1S/C48H30N4O8.Zn/c53-45(54)29-9-1-25(2-10-29)41-33-17-19-35(49-33)42(26-3-11-30(12-4-26)46(55)56)37-21-23-39(51-37)44(28-7-15-32(16-8-28)48(59)60)40-24-22-38(52-40)43(36-20-18-34(41)50-36)27-5-13-31(14-6-27)47(57)58;/h1-24H,(H6,49,50,51,52,53,54,55,56,57,58,59,60);/q;+2/p-2/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;
InChIKeyIIEYPZOESLIZQB-DAJBKUBHSA-L
MW854.16 g/mol
LogP0.80
Rot. Bonds6

About zinc;4-[10,15-bis(4-carboxylatophenyl)-20-[4-(dioxidomethylidene)cyclohexa-2,5-dien-1-ylidene]porphyrin-24-id-5-yl]benzoate;hydron

zinc;4-[10,15-bis(4-carboxylatophenyl)-20-[4-(dioxidomethylidene)cyclohexa-2,5-dien-1-ylidene]porphyrin-24-id-5-yl]benzoate;hydron (PubChem CID 5488877) has the molecular formula C48H28N4O8Zn and a molecular weight of 854.16 g/mol. Its IUPAC name is zinc;4-[10,15-bis(4-carboxylatophenyl)-20-[4-(dioxidomethylidene)cyclohexa-2,5-dien-1-ylidene]porphyrin-24-id-5-yl]benzoate;hydron.

Molecular Properties

Compound Namezinc;4-[10,15-bis(4-carboxylatophenyl)-20-[4-(dioxidomethylidene)cyclohexa-2,5-dien-1-ylidene]porphyrin-24-id-5-yl]benzoate;hydron
PubChem CID5488877
Molecular FormulaC48H28N4O8Zn
Molecular Weight854.16 g/mol
Exact Mass852.12
IUPAC Namezinc;4-[10,15-bis(4-carboxylatophenyl)-20-[4-(dioxidomethylidene)cyclohexa-2,5-dien-1-ylidene]porphyrin-24-id-5-yl]benzoate;hydron
SMILESO=C([O-])c1ccc(/C2=C3\C=CC(=N3)C(=c3ccc(=C([O-])[O-])cc3)c3ccc([n-]3)/C(c3ccc(C(=O)[O-])cc3)=C3C=CC(=N/3)/C(c3ccc(C(=O)[O-])cc3)=C3/C=CC2=N3)cc1.[H+].[H+].[H+].[H+].[Zn+2]
InChIInChI=1S/C48H30N4O8.Zn/c53-45(54)29-9-1-25(2-10-29)41-33-17-19-35(49-33)42(26-3-11-30(12-4-26)46(55)56)37-21-23-39(51-37)44(28-7-15-32(16-8-28)48(59)60)40-24-22-38(52-40)43(36-20-18-34(41)50-36)27-5-13-31(14-6-27)47(57)58;/h1-24H,(H6,49,50,51,52,53,54,55,56,57,58,59,60);/q;+2/p-2/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;
InChIKeyIIEYPZOESLIZQB-DAJBKUBHSA-L
XLogP0.80
TPSA217.69 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500854.16
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of zinc;4-[10,15-bis(4-carboxylatophenyl)-20-[4-(dioxidomethylidene)cyclohexa-2,5-dien-1-ylidene]porphyrin-24-id-5-yl]benzoate;hydron?
The IUPAC name of zinc;4-[10,15-bis(4-carboxylatophenyl)-20-[4-(dioxidomethylidene)cyclohexa-2,5-dien-1-ylidene]porphyrin-24-id-5-yl]benzoate;hydron (CID 5488877) is zinc;4-[10,15-bis(4-carboxylatophenyl)-20-[4-(dioxidomethylidene)cyclohexa-2,5-dien-1-ylidene]porphyrin-24-id-5-yl]benzoate;hydron.
What is the SMILES notation for zinc;4-[10,15-bis(4-carboxylatophenyl)-20-[4-(dioxidomethylidene)cyclohexa-2,5-dien-1-ylidene]porphyrin-24-id-5-yl]benzoate;hydron?
The canonical SMILES for zinc;4-[10,15-bis(4-carboxylatophenyl)-20-[4-(dioxidomethylidene)cyclohexa-2,5-dien-1-ylidene]porphyrin-24-id-5-yl]benzoate;hydron is O=C([O-])c1ccc(/C2=C3\C=CC(=N3)C(=c3ccc(=C([O-])[O-])cc3)c3ccc([n-]3)/C(c3ccc(C(=O)[O-])cc3)=C3C=CC(=N/3)/C(c3ccc(C(=O)[O-])cc3)=C3/C=CC2=N3)cc1.[H+].[H+].[H+].[H+].[Zn+2].
What is the InChIKey of zinc;4-[10,15-bis(4-carboxylatophenyl)-20-[4-(dioxidomethylidene)cyclohexa-2,5-dien-1-ylidene]porphyrin-24-id-5-yl]benzoate;hydron?
The InChIKey is IIEYPZOESLIZQB-DAJBKUBHSA-L. The full InChI is InChI=1S/C48H30N4O8.Zn/c53-45(54)29-9-1-25(2-10-29)41-33-17-19-35(49-33)42(26-3-11-30(12-4-26)46(55)56)37-21-23-39(51-37)44(28-7-15-32(16-8-28)48(59)60)40-24-22-38(52-40)43(36-20-18-34(41)50-36)27-5-13-31(14-6-27)47(57)58;/h1-24H,(H6,49,50,51,52,53,54,55,56,57,58,59,60);/q;+2/p-2/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;.
What are the key properties of zinc;4-[10,15-bis(4-carboxylatophenyl)-20-[4-(dioxidomethylidene)cyclohexa-2,5-dien-1-ylidene]porphyrin-24-id-5-yl]benzoate;hydron?
zinc;4-[10,15-bis(4-carboxylatophenyl)-20-[4-(dioxidomethylidene)cyclohexa-2,5-dien-1-ylidene]porphyrin-24-id-5-yl]benzoate;hydron has a molecular weight of 854.16 g/mol, XLogP of 0.80, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;4-[10,15-bis(4-carboxylatophenyl)-20-[4-(dioxidomethylidene)cyclohexa-2,5-dien-1-ylidene]porphyrin-24-id-5-yl]benzoate;hydron is sourced from PubChem (CID 5488877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).