benzenesulfonic acid;2-pentylporphyrin;zinc

C31H28N4O3SZn — CID 88765148

IUPACbenzenesulfonic acid;2-pentylporphyrin;zinc
SMILESCCCCCC1=CC2=N/C1=C\C1=N/C(=C\C3=N/C(=C\C4=N/C(=C\2)C=C4)C=C3)C=C1.O=S(=O)(O)c1ccccc1.[Zn]
InChIInChI=1S/C25H22N4.C6H6O3S.Zn/c1-2-3-4-5-17-12-24-15-22-9-8-20(27-22)13-18-6-7-19(26-18)14-21-10-11-23(28-21)16-25(17)29-24;7-10(8,9)6-4-2-1-3-5-6;/h6-16H,2-5H2,1H3;1-5H,(H,7,8,9);/b18-13-,19-14-,20-13-,21-14-,22-15-,23-16-,24-15-,25-16-;;
InChIKeyIPZWAGQYCJNDOO-OKNCFHFJSA-N
MW602.05 g/mol
LogP6.46
Rot. Bonds5

About benzenesulfonic acid;2-pentylporphyrin;zinc

benzenesulfonic acid;2-pentylporphyrin;zinc (PubChem CID 88765148) has the molecular formula C31H28N4O3SZn and a molecular weight of 602.05 g/mol. Its IUPAC name is benzenesulfonic acid;2-pentylporphyrin;zinc.

Molecular Properties

Compound Namebenzenesulfonic acid;2-pentylporphyrin;zinc
PubChem CID88765148
Molecular FormulaC31H28N4O3SZn
Molecular Weight602.05 g/mol
Exact Mass600.12
IUPAC Namebenzenesulfonic acid;2-pentylporphyrin;zinc
SMILESCCCCCC1=CC2=N/C1=C\C1=N/C(=C\C3=N/C(=C\C4=N/C(=C\2)C=C4)C=C3)C=C1.O=S(=O)(O)c1ccccc1.[Zn]
InChIInChI=1S/C25H22N4.C6H6O3S.Zn/c1-2-3-4-5-17-12-24-15-22-9-8-20(27-22)13-18-6-7-19(26-18)14-21-10-11-23(28-21)16-25(17)29-24;7-10(8,9)6-4-2-1-3-5-6;/h6-16H,2-5H2,1H3;1-5H,(H,7,8,9);/b18-13-,19-14-,20-13-,21-14-,22-15-,23-16-,24-15-,25-16-;;
InChIKeyIPZWAGQYCJNDOO-OKNCFHFJSA-N
XLogP6.46
TPSA103.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.05
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 87738390
benzenesulfonic acid;bis(dodecane);dodecan-1-ol;oxotitanium;propane
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CID 87092563
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CID 101306652

Frequently Asked Questions

What is the IUPAC name of benzenesulfonic acid;2-pentylporphyrin;zinc?
The IUPAC name of benzenesulfonic acid;2-pentylporphyrin;zinc (CID 88765148) is benzenesulfonic acid;2-pentylporphyrin;zinc.
What is the SMILES notation for benzenesulfonic acid;2-pentylporphyrin;zinc?
The canonical SMILES for benzenesulfonic acid;2-pentylporphyrin;zinc is CCCCCC1=CC2=N/C1=C\C1=N/C(=C\C3=N/C(=C\C4=N/C(=C\2)C=C4)C=C3)C=C1.O=S(=O)(O)c1ccccc1.[Zn].
What is the InChIKey of benzenesulfonic acid;2-pentylporphyrin;zinc?
The InChIKey is IPZWAGQYCJNDOO-OKNCFHFJSA-N. The full InChI is InChI=1S/C25H22N4.C6H6O3S.Zn/c1-2-3-4-5-17-12-24-15-22-9-8-20(27-22)13-18-6-7-19(26-18)14-21-10-11-23(28-21)16-25(17)29-24;7-10(8,9)6-4-2-1-3-5-6;/h6-16H,2-5H2,1H3;1-5H,(H,7,8,9);/b18-13-,19-14-,20-13-,21-14-,22-15-,23-16-,24-15-,25-16-;;.
What are the key properties of benzenesulfonic acid;2-pentylporphyrin;zinc?
benzenesulfonic acid;2-pentylporphyrin;zinc has a molecular weight of 602.05 g/mol, XLogP of 6.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonic acid;2-pentylporphyrin;zinc is sourced from PubChem (CID 88765148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).