azane;4-[10,15,20-tris(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid

C44H33N5O12S4 — CID 135539580

IUPACazane;4-[10,15,20-tris(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid
SMILESN.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(-c5ccc(S(=O)(=O)O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C44H30N4O12S4.H3N/c49-61(50,51)29-9-1-25(2-10-29)41-33-17-19-35(45-33)42(26-3-11-30(12-4-26)62(52,53)54)37-21-23-39(47-37)44(28-7-15-32(16-8-28)64(58,59)60)40-24-22-38(48-40)43(36-20-18-34(41)46-36)27-5-13-31(14-6-27)63(55,56)57;/h1-24,45,48H,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60);1H3/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;
InChIKeyQEKRJYZSQDBWPY-DAJBKUBHSA-N
MW952.04 g/mol
LogP8.47
Rot. Bonds8

About azane;4-[10,15,20-tris(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid

azane;4-[10,15,20-tris(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid (PubChem CID 135539580) has the molecular formula C44H33N5O12S4 and a molecular weight of 952.04 g/mol. Its IUPAC name is azane;4-[10,15,20-tris(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid.

Molecular Properties

Compound Nameazane;4-[10,15,20-tris(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid
PubChem CID135539580
Molecular FormulaC44H33N5O12S4
Molecular Weight952.04 g/mol
Exact Mass951.10
IUPAC Nameazane;4-[10,15,20-tris(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid
SMILESN.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(-c5ccc(S(=O)(=O)O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C44H30N4O12S4.H3N/c49-61(50,51)29-9-1-25(2-10-29)41-33-17-19-35(45-33)42(26-3-11-30(12-4-26)62(52,53)54)37-21-23-39(47-37)44(28-7-15-32(16-8-28)64(58,59)60)40-24-22-38(48-40)43(36-20-18-34(41)46-36)27-5-13-31(14-6-27)63(55,56)57;/h1-24,45,48H,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60);1H3/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;
InChIKeyQEKRJYZSQDBWPY-DAJBKUBHSA-N
XLogP8.47
TPSA309.84 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms65
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500952.04
LogP ≤ 58.47
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

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 azane;4-[10,15,20-tris(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid?
The IUPAC name of azane;4-[10,15,20-tris(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid (CID 135539580) is azane;4-[10,15,20-tris(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid.
What is the SMILES notation for azane;4-[10,15,20-tris(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid?
The canonical SMILES for azane;4-[10,15,20-tris(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid is N.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(-c5ccc(S(=O)(=O)O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of azane;4-[10,15,20-tris(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid?
The InChIKey is QEKRJYZSQDBWPY-DAJBKUBHSA-N. The full InChI is InChI=1S/C44H30N4O12S4.H3N/c49-61(50,51)29-9-1-25(2-10-29)41-33-17-19-35(45-33)42(26-3-11-30(12-4-26)62(52,53)54)37-21-23-39(47-37)44(28-7-15-32(16-8-28)64(58,59)60)40-24-22-38(48-40)43(36-20-18-34(41)46-36)27-5-13-31(14-6-27)63(55,56)57;/h1-24,45,48H,(H,49,50,51)(H,52,53,54)(H,55,56,57)(H,58,59,60);1H3/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-;.
What are the key properties of azane;4-[10,15,20-tris(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid?
azane;4-[10,15,20-tris(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid has a molecular weight of 952.04 g/mol, XLogP of 8.47, 8 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for azane;4-[10,15,20-tris(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid is sourced from PubChem (CID 135539580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).