4-[20-phenyl-10,15-bis(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid

C44H30N4O9S3 — CID 135434775

IUPAC4-[20-phenyl-10,15-bis(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(-c2c3nc(c(-c4ccc(S(=O)(=O)O)cc4)c4ccc([nH]4)c(-c4ccc(S(=O)(=O)O)cc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C44H30N4O9S3/c49-58(50,51)30-12-6-27(7-13-30)42-35-20-18-33(45-35)41(26-4-2-1-3-5-26)34-19-21-36(46-34)43(28-8-14-31(15-9-28)59(52,53)54)38-23-25-40(48-38)44(39-24-22-37(42)47-39)29-10-16-32(17-11-29)60(55,56)57/h1-25,45,48H,(H,49,50,51)(H,52,53,54)(H,55,56,57)/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-
InChIKeyGMAZPPRNEQLIIU-LWQDQPMZSA-N
MW854.94 g/mol
LogP9.06
Rot. Bonds7

About 4-[20-phenyl-10,15-bis(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid

4-[20-phenyl-10,15-bis(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid (PubChem CID 135434775) has the molecular formula C44H30N4O9S3 and a molecular weight of 854.94 g/mol. Its IUPAC name is 4-[20-phenyl-10,15-bis(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[20-phenyl-10,15-bis(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid
PubChem CID135434775
Molecular FormulaC44H30N4O9S3
Molecular Weight854.94 g/mol
Exact Mass854.12
IUPAC Name4-[20-phenyl-10,15-bis(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid
SMILESO=S(=O)(O)c1ccc(-c2c3nc(c(-c4ccc(S(=O)(=O)O)cc4)c4ccc([nH]4)c(-c4ccc(S(=O)(=O)O)cc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C44H30N4O9S3/c49-58(50,51)30-12-6-27(7-13-30)42-35-20-18-33(45-35)41(26-4-2-1-3-5-26)34-19-21-36(46-34)43(28-8-14-31(15-9-28)59(52,53)54)38-23-25-40(48-38)44(39-24-22-37(42)47-39)29-10-16-32(17-11-29)60(55,56)57/h1-25,45,48H,(H,49,50,51)(H,52,53,54)(H,55,56,57)/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-
InChIKeyGMAZPPRNEQLIIU-LWQDQPMZSA-N
XLogP9.06
TPSA220.47 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500854.94
LogP ≤ 59.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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 4-[20-phenyl-10,15-bis(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid?
The IUPAC name of 4-[20-phenyl-10,15-bis(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid (CID 135434775) is 4-[20-phenyl-10,15-bis(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid.
What is the SMILES notation for 4-[20-phenyl-10,15-bis(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid?
The canonical SMILES for 4-[20-phenyl-10,15-bis(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid is O=S(=O)(O)c1ccc(-c2c3nc(c(-c4ccc(S(=O)(=O)O)cc4)c4ccc([nH]4)c(-c4ccc(S(=O)(=O)O)cc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of 4-[20-phenyl-10,15-bis(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid?
The InChIKey is GMAZPPRNEQLIIU-LWQDQPMZSA-N. The full InChI is InChI=1S/C44H30N4O9S3/c49-58(50,51)30-12-6-27(7-13-30)42-35-20-18-33(45-35)41(26-4-2-1-3-5-26)34-19-21-36(46-34)43(28-8-14-31(15-9-28)59(52,53)54)38-23-25-40(48-38)44(39-24-22-37(42)47-39)29-10-16-32(17-11-29)60(55,56)57/h1-25,45,48H,(H,49,50,51)(H,52,53,54)(H,55,56,57)/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-.
What are the key properties of 4-[20-phenyl-10,15-bis(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid?
4-[20-phenyl-10,15-bis(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid has a molecular weight of 854.94 g/mol, XLogP of 9.06, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[20-phenyl-10,15-bis(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid is sourced from PubChem (CID 135434775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).