2-methoxy-5-[2,3,21-tris(4-methoxy-3-sulfophenyl)-23H-porphyrin-5-yl]benzenesulfonic acid

C48H38N4O16S4 — CID 87989815

IUPAC2-methoxy-5-[2,3,21-tris(4-methoxy-3-sulfophenyl)-23H-porphyrin-5-yl]benzenesulfonic acid
SMILESCOc1ccc(-c2c(-c3ccc(OC)c(S(=O)(=O)O)c3)c3c(-c4ccc(OC)c(S(=O)(=O)O)c4)c4nc(cc5ccc(cc6nc(cc2n3-c2ccc(OC)c(S(=O)(=O)O)c2)C=C6)[nH]5)C=C4)cc1S(=O)(=O)O
InChIInChI=1S/C48H38N4O16S4/c1-65-37-15-5-26(19-41(37)69(53,54)55)45-35-14-12-32(51-35)23-31-9-8-29(49-31)22-30-10-11-33(50-30)24-36-46(27-6-16-38(66-2)42(20-27)70(56,57)58)47(28-7-17-39(67-3)43(21-28)71(59,60)61)48(45)52(36)34-13-18-40(68-4)44(25-34)72(62,63)64/h5-25,49H,1-4H3,(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)/b29-22-,30-22-,31-23-,32-23-,33-24-,36-24-,45-35-,48-45-
InChIKeyKZQMVMVVDBSTKF-UFMPCAMQSA-N
MW1055.11 g/mol
LogP8.14
Rot. Bonds12

About 2-methoxy-5-[2,3,21-tris(4-methoxy-3-sulfophenyl)-23H-porphyrin-5-yl]benzenesulfonic acid

2-methoxy-5-[2,3,21-tris(4-methoxy-3-sulfophenyl)-23H-porphyrin-5-yl]benzenesulfonic acid (PubChem CID 87989815) has the molecular formula C48H38N4O16S4 and a molecular weight of 1055.11 g/mol. Its IUPAC name is 2-methoxy-5-[2,3,21-tris(4-methoxy-3-sulfophenyl)-23H-porphyrin-5-yl]benzenesulfonic acid.

Molecular Properties

Compound Name2-methoxy-5-[2,3,21-tris(4-methoxy-3-sulfophenyl)-23H-porphyrin-5-yl]benzenesulfonic acid
PubChem CID87989815
Molecular FormulaC48H38N4O16S4
Molecular Weight1055.11 g/mol
Exact Mass1054.12
IUPAC Name2-methoxy-5-[2,3,21-tris(4-methoxy-3-sulfophenyl)-23H-porphyrin-5-yl]benzenesulfonic acid
SMILESCOc1ccc(-c2c(-c3ccc(OC)c(S(=O)(=O)O)c3)c3c(-c4ccc(OC)c(S(=O)(=O)O)c4)c4nc(cc5ccc(cc6nc(cc2n3-c2ccc(OC)c(S(=O)(=O)O)c2)C=C6)[nH]5)C=C4)cc1S(=O)(=O)O
InChIInChI=1S/C48H38N4O16S4/c1-65-37-15-5-26(19-41(37)69(53,54)55)45-35-14-12-32(51-35)23-31-9-8-29(49-31)22-30-10-11-33(50-30)24-36-46(27-6-16-38(66-2)42(20-27)70(56,57)58)47(28-7-17-39(67-3)43(21-28)71(59,60)61)48(45)52(36)34-13-18-40(68-4)44(25-34)72(62,63)64/h5-25,49H,1-4H3,(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)/b29-22-,30-22-,31-23-,32-23-,33-24-,36-24-,45-35-,48-45-
InChIKeyKZQMVMVVDBSTKF-UFMPCAMQSA-N
XLogP8.14
TPSA300.90 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001055.11
LogP ≤ 58.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

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 2-methoxy-5-[2,3,21-tris(4-methoxy-3-sulfophenyl)-23H-porphyrin-5-yl]benzenesulfonic acid?
The IUPAC name of 2-methoxy-5-[2,3,21-tris(4-methoxy-3-sulfophenyl)-23H-porphyrin-5-yl]benzenesulfonic acid (CID 87989815) is 2-methoxy-5-[2,3,21-tris(4-methoxy-3-sulfophenyl)-23H-porphyrin-5-yl]benzenesulfonic acid.
What is the SMILES notation for 2-methoxy-5-[2,3,21-tris(4-methoxy-3-sulfophenyl)-23H-porphyrin-5-yl]benzenesulfonic acid?
The canonical SMILES for 2-methoxy-5-[2,3,21-tris(4-methoxy-3-sulfophenyl)-23H-porphyrin-5-yl]benzenesulfonic acid is COc1ccc(-c2c(-c3ccc(OC)c(S(=O)(=O)O)c3)c3c(-c4ccc(OC)c(S(=O)(=O)O)c4)c4nc(cc5ccc(cc6nc(cc2n3-c2ccc(OC)c(S(=O)(=O)O)c2)C=C6)[nH]5)C=C4)cc1S(=O)(=O)O.
What is the InChIKey of 2-methoxy-5-[2,3,21-tris(4-methoxy-3-sulfophenyl)-23H-porphyrin-5-yl]benzenesulfonic acid?
The InChIKey is KZQMVMVVDBSTKF-UFMPCAMQSA-N. The full InChI is InChI=1S/C48H38N4O16S4/c1-65-37-15-5-26(19-41(37)69(53,54)55)45-35-14-12-32(51-35)23-31-9-8-29(49-31)22-30-10-11-33(50-30)24-36-46(27-6-16-38(66-2)42(20-27)70(56,57)58)47(28-7-17-39(67-3)43(21-28)71(59,60)61)48(45)52(36)34-13-18-40(68-4)44(25-34)72(62,63)64/h5-25,49H,1-4H3,(H,53,54,55)(H,56,57,58)(H,59,60,61)(H,62,63,64)/b29-22-,30-22-,31-23-,32-23-,33-24-,36-24-,45-35-,48-45-.
What are the key properties of 2-methoxy-5-[2,3,21-tris(4-methoxy-3-sulfophenyl)-23H-porphyrin-5-yl]benzenesulfonic acid?
2-methoxy-5-[2,3,21-tris(4-methoxy-3-sulfophenyl)-23H-porphyrin-5-yl]benzenesulfonic acid has a molecular weight of 1055.11 g/mol, XLogP of 8.14, 12 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[2,3,21-tris(4-methoxy-3-sulfophenyl)-23H-porphyrin-5-yl]benzenesulfonic acid is sourced from PubChem (CID 87989815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).