tetrasodium;8-phenylporphyrin-2,3,5,7-tetrasulfonate

C26H12N4Na4O12S4 — CID 173209564

IUPACtetrasodium;8-phenylporphyrin-2,3,5,7-tetrasulfonate
SMILESO=S(=O)([O-])C1=C(c2ccccc2)/C2=C/C3=N/C(=C\C4=N/C(=C\C5=N/C(=C(/S(=O)(=O)[O-])C1=N2)C(S(=O)(=O)[O-])=C5S(=O)(=O)[O-])C=C4)C=C3.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C26H16N4O12S4.4Na/c31-43(32,33)23-19-12-17-9-7-15(28-17)10-14-6-8-16(27-14)11-18-20(13-4-2-1-3-5-13)24(44(34,35)36)21(29-18)25(45(37,38)39)22(30-19)26(23)46(40,41)42;;;;/h1-12H,(H,31,32,33)(H,34,35,36)(H,37,38,39)(H,40,41,42);;;;/q;4*+1/p-4/b14-10-,15-10-,16-11-,17-12-,18-11-,19-12-,25-21+,25-22+;;;;
InChIKeyWKGRYGREJZYEQO-TXFQLYRVSA-J
MW792.63 g/mol
LogP-11.39
Rot. Bonds5

About tetrasodium;8-phenylporphyrin-2,3,5,7-tetrasulfonate

tetrasodium;8-phenylporphyrin-2,3,5,7-tetrasulfonate (PubChem CID 173209564) has the molecular formula C26H12N4Na4O12S4 and a molecular weight of 792.63 g/mol. Its IUPAC name is tetrasodium;8-phenylporphyrin-2,3,5,7-tetrasulfonate.

Molecular Properties

Compound Nametetrasodium;8-phenylporphyrin-2,3,5,7-tetrasulfonate
PubChem CID173209564
Molecular FormulaC26H12N4Na4O12S4
Molecular Weight792.63 g/mol
Exact Mass791.89
IUPAC Nametetrasodium;8-phenylporphyrin-2,3,5,7-tetrasulfonate
SMILESO=S(=O)([O-])C1=C(c2ccccc2)/C2=C/C3=N/C(=C\C4=N/C(=C\C5=N/C(=C(/S(=O)(=O)[O-])C1=N2)C(S(=O)(=O)[O-])=C5S(=O)(=O)[O-])C=C4)C=C3.[Na+].[Na+].[Na+].[Na+]
InChIInChI=1S/C26H16N4O12S4.4Na/c31-43(32,33)23-19-12-17-9-7-15(28-17)10-14-6-8-16(27-14)11-18-20(13-4-2-1-3-5-13)24(44(34,35)36)21(29-18)25(45(37,38)39)22(30-19)26(23)46(40,41)42;;;;/h1-12H,(H,31,32,33)(H,34,35,36)(H,37,38,39)(H,40,41,42);;;;/q;4*+1/p-4/b14-10-,15-10-,16-11-,17-12-,18-11-,19-12-,25-21+,25-22+;;;;
InChIKeyWKGRYGREJZYEQO-TXFQLYRVSA-J
XLogP-11.39
TPSA278.24 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.63
LogP ≤ 5-11.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tetrasodium;8-phenylporphyrin-2,3,5,7-tetrasulfonate?
The IUPAC name of tetrasodium;8-phenylporphyrin-2,3,5,7-tetrasulfonate (CID 173209564) is tetrasodium;8-phenylporphyrin-2,3,5,7-tetrasulfonate.
What is the SMILES notation for tetrasodium;8-phenylporphyrin-2,3,5,7-tetrasulfonate?
The canonical SMILES for tetrasodium;8-phenylporphyrin-2,3,5,7-tetrasulfonate is O=S(=O)([O-])C1=C(c2ccccc2)/C2=C/C3=N/C(=C\C4=N/C(=C\C5=N/C(=C(/S(=O)(=O)[O-])C1=N2)C(S(=O)(=O)[O-])=C5S(=O)(=O)[O-])C=C4)C=C3.[Na+].[Na+].[Na+].[Na+].
What is the InChIKey of tetrasodium;8-phenylporphyrin-2,3,5,7-tetrasulfonate?
The InChIKey is WKGRYGREJZYEQO-TXFQLYRVSA-J. The full InChI is InChI=1S/C26H16N4O12S4.4Na/c31-43(32,33)23-19-12-17-9-7-15(28-17)10-14-6-8-16(27-14)11-18-20(13-4-2-1-3-5-13)24(44(34,35)36)21(29-18)25(45(37,38)39)22(30-19)26(23)46(40,41)42;;;;/h1-12H,(H,31,32,33)(H,34,35,36)(H,37,38,39)(H,40,41,42);;;;/q;4*+1/p-4/b14-10-,15-10-,16-11-,17-12-,18-11-,19-12-,25-21+,25-22+;;;;.
What are the key properties of tetrasodium;8-phenylporphyrin-2,3,5,7-tetrasulfonate?
tetrasodium;8-phenylporphyrin-2,3,5,7-tetrasulfonate has a molecular weight of 792.63 g/mol, XLogP of -11.39, 5 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tetrasodium;8-phenylporphyrin-2,3,5,7-tetrasulfonate is sourced from PubChem (CID 173209564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).