benzene;21,22-dihydroporphyrin-2-sulfonic acid;zinc

C26H19N4O3SZn- — CID 88803007

IUPACbenzene;21,22-dihydroporphyrin-2-sulfonic acid;zinc
SMILESO=S(=O)(O)c1cc2cc3ccc(cc4nc(cc5nc(cc1[nH]2)C=C5)C=C4)[nH]3.[Zn].[c-]1ccccc1
InChIInChI=1S/C20H14N4O3S.C6H5.Zn/c25-28(26,27)20-11-18-9-16-4-3-14(22-16)7-12-1-2-13(21-12)8-15-5-6-17(23-15)10-19(20)24-18;1-2-4-6-5-3-1;/h1-11,22,24H,(H,25,26,27);1-5H;/q;-1;/b12-7-,13-8-,14-7-,15-8-,16-9-,17-10-,18-9-,19-10-;;
InChIKeyMNJZGLDRMOSISD-NSEHVRSHSA-N
MW532.92 g/mol
LogP5.39
Rot. Bonds1

About benzene;21,22-dihydroporphyrin-2-sulfonic acid;zinc

benzene;21,22-dihydroporphyrin-2-sulfonic acid;zinc (PubChem CID 88803007) has the molecular formula C26H19N4O3SZn- and a molecular weight of 532.92 g/mol. Its IUPAC name is benzene;21,22-dihydroporphyrin-2-sulfonic acid;zinc.

Molecular Properties

Compound Namebenzene;21,22-dihydroporphyrin-2-sulfonic acid;zinc
PubChem CID88803007
Molecular FormulaC26H19N4O3SZn-
Molecular Weight532.92 g/mol
Exact Mass531.05
IUPAC Namebenzene;21,22-dihydroporphyrin-2-sulfonic acid;zinc
SMILESO=S(=O)(O)c1cc2cc3ccc(cc4nc(cc5nc(cc1[nH]2)C=C5)C=C4)[nH]3.[Zn].[c-]1ccccc1
InChIInChI=1S/C20H14N4O3S.C6H5.Zn/c25-28(26,27)20-11-18-9-16-4-3-14(22-16)7-12-1-2-13(21-12)8-15-5-6-17(23-15)10-19(20)24-18;1-2-4-6-5-3-1;/h1-11,22,24H,(H,25,26,27);1-5H;/q;-1;/b12-7-,13-8-,14-7-,15-8-,16-9-,17-10-,18-9-,19-10-;;
InChIKeyMNJZGLDRMOSISD-NSEHVRSHSA-N
XLogP5.39
TPSA111.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.92
LogP ≤ 55.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzene;21,22-dihydroporphyrin-2-sulfonic acid;zinc?
The IUPAC name of benzene;21,22-dihydroporphyrin-2-sulfonic acid;zinc (CID 88803007) is benzene;21,22-dihydroporphyrin-2-sulfonic acid;zinc.
What is the SMILES notation for benzene;21,22-dihydroporphyrin-2-sulfonic acid;zinc?
The canonical SMILES for benzene;21,22-dihydroporphyrin-2-sulfonic acid;zinc is O=S(=O)(O)c1cc2cc3ccc(cc4nc(cc5nc(cc1[nH]2)C=C5)C=C4)[nH]3.[Zn].[c-]1ccccc1.
What is the InChIKey of benzene;21,22-dihydroporphyrin-2-sulfonic acid;zinc?
The InChIKey is MNJZGLDRMOSISD-NSEHVRSHSA-N. The full InChI is InChI=1S/C20H14N4O3S.C6H5.Zn/c25-28(26,27)20-11-18-9-16-4-3-14(22-16)7-12-1-2-13(21-12)8-15-5-6-17(23-15)10-19(20)24-18;1-2-4-6-5-3-1;/h1-11,22,24H,(H,25,26,27);1-5H;/q;-1;/b12-7-,13-8-,14-7-,15-8-,16-9-,17-10-,18-9-,19-10-;;.
What are the key properties of benzene;21,22-dihydroporphyrin-2-sulfonic acid;zinc?
benzene;21,22-dihydroporphyrin-2-sulfonic acid;zinc has a molecular weight of 532.92 g/mol, XLogP of 5.39, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;21,22-dihydroporphyrin-2-sulfonic acid;zinc is sourced from PubChem (CID 88803007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).