7,8-diphenyl-21,24-dihydroporphyrin-2-sulfonic acid

C32H22N4O3S — CID 88767727

IUPAC7,8-diphenyl-21,24-dihydroporphyrin-2-sulfonic acid
SMILESO=S(=O)(O)c1cc2cc3nc(cc4nc(cc5ccc(cc1[nH]2)[nH]5)C=C4)C(c1ccccc1)=C3c1ccccc1
InChIInChI=1S/C32H22N4O3S/c37-40(38,39)30-19-26-18-29-32(21-9-5-2-6-10-21)31(20-7-3-1-4-8-20)28(36-29)17-25-14-12-23(34-25)15-22-11-13-24(33-22)16-27(30)35-26/h1-19,33,35H,(H,37,38,39)/b22-15-,23-15-,24-16-,25-17-,26-18-,27-16-,28-17-,29-18-
InChIKeyQGHNXDVNJZNXIZ-WEMYAHEJSA-N
MW542.62 g/mol
LogP6.74
Rot. Bonds3

About 7,8-diphenyl-21,24-dihydroporphyrin-2-sulfonic acid

7,8-diphenyl-21,24-dihydroporphyrin-2-sulfonic acid (PubChem CID 88767727) has the molecular formula C32H22N4O3S and a molecular weight of 542.62 g/mol. Its IUPAC name is 7,8-diphenyl-21,24-dihydroporphyrin-2-sulfonic acid.

Molecular Properties

Compound Name7,8-diphenyl-21,24-dihydroporphyrin-2-sulfonic acid
PubChem CID88767727
Molecular FormulaC32H22N4O3S
Molecular Weight542.62 g/mol
Exact Mass542.14
IUPAC Name7,8-diphenyl-21,24-dihydroporphyrin-2-sulfonic acid
SMILESO=S(=O)(O)c1cc2cc3nc(cc4nc(cc5ccc(cc1[nH]2)[nH]5)C=C4)C(c1ccccc1)=C3c1ccccc1
InChIInChI=1S/C32H22N4O3S/c37-40(38,39)30-19-26-18-29-32(21-9-5-2-6-10-21)31(20-7-3-1-4-8-20)28(36-29)17-25-14-12-23(34-25)15-22-11-13-24(33-22)16-27(30)35-26/h1-19,33,35H,(H,37,38,39)/b22-15-,23-15-,24-16-,25-17-,26-18-,27-16-,28-17-,29-18-
InChIKeyQGHNXDVNJZNXIZ-WEMYAHEJSA-N
XLogP6.74
TPSA111.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.62
LogP ≤ 56.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7,8-diphenyl-21,24-dihydroporphyrin-2-sulfonic acid?
The IUPAC name of 7,8-diphenyl-21,24-dihydroporphyrin-2-sulfonic acid (CID 88767727) is 7,8-diphenyl-21,24-dihydroporphyrin-2-sulfonic acid.
What is the SMILES notation for 7,8-diphenyl-21,24-dihydroporphyrin-2-sulfonic acid?
The canonical SMILES for 7,8-diphenyl-21,24-dihydroporphyrin-2-sulfonic acid is O=S(=O)(O)c1cc2cc3nc(cc4nc(cc5ccc(cc1[nH]2)[nH]5)C=C4)C(c1ccccc1)=C3c1ccccc1.
What is the InChIKey of 7,8-diphenyl-21,24-dihydroporphyrin-2-sulfonic acid?
The InChIKey is QGHNXDVNJZNXIZ-WEMYAHEJSA-N. The full InChI is InChI=1S/C32H22N4O3S/c37-40(38,39)30-19-26-18-29-32(21-9-5-2-6-10-21)31(20-7-3-1-4-8-20)28(36-29)17-25-14-12-23(34-25)15-22-11-13-24(33-22)16-27(30)35-26/h1-19,33,35H,(H,37,38,39)/b22-15-,23-15-,24-16-,25-17-,26-18-,27-16-,28-17-,29-18-.
What are the key properties of 7,8-diphenyl-21,24-dihydroporphyrin-2-sulfonic acid?
7,8-diphenyl-21,24-dihydroporphyrin-2-sulfonic acid has a molecular weight of 542.62 g/mol, XLogP of 6.74, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-diphenyl-21,24-dihydroporphyrin-2-sulfonic acid is sourced from PubChem (CID 88767727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).