4-[10,15-diphenyl-20-(4-sulfophenyl)-2,3,22,24-tetrahydroporphyrin-5-yl]benzenesulfonic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol

C51H49N5O11S2 — CID 50914069

IUPAC4-[10,15-diphenyl-20-(4-sulfophenyl)-2,3,22,24-tetrahydroporphyrin-5-yl]benzenesulfonic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
SMILESCNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=S(=O)(O)c1ccc(-c2c3nc(c(-c4ccc(S(=O)(=O)O)cc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)CC3)cc1
InChIInChI=1S/C44H32N4O6S2.C7H17NO5/c49-55(50,51)31-15-11-29(12-16-31)43-37-23-21-35(46-37)41(27-7-3-1-4-8-27)33-19-20-34(45-33)42(28-9-5-2-6-10-28)36-22-24-38(47-36)44(40-26-25-39(43)48-40)30-13-17-32(18-14-30)56(52,53)54;1-8-2-4(10)6(12)7(13)5(11)3-9/h1-24,46-47H,25-26H2,(H,49,50,51)(H,52,53,54);4-13H,2-3H2,1H3/b41-33-,41-35-,42-34-,42-36-,43-37-,43-39-,44-38-,44-40-;/t;4-,5+,6+,7+/m.0/s1
InChIKeyJYEUMRQANPDODQ-VVAKXJOZSA-N
MW972.11 g/mol
LogP6.07
Rot. Bonds12

About 4-[10,15-diphenyl-20-(4-sulfophenyl)-2,3,22,24-tetrahydroporphyrin-5-yl]benzenesulfonic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol

4-[10,15-diphenyl-20-(4-sulfophenyl)-2,3,22,24-tetrahydroporphyrin-5-yl]benzenesulfonic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol (PubChem CID 50914069) has the molecular formula C51H49N5O11S2 and a molecular weight of 972.11 g/mol. Its IUPAC name is 4-[10,15-diphenyl-20-(4-sulfophenyl)-2,3,22,24-tetrahydroporphyrin-5-yl]benzenesulfonic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol.

Molecular Properties

Compound Name4-[10,15-diphenyl-20-(4-sulfophenyl)-2,3,22,24-tetrahydroporphyrin-5-yl]benzenesulfonic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
PubChem CID50914069
Molecular FormulaC51H49N5O11S2
Molecular Weight972.11 g/mol
Exact Mass971.29
IUPAC Name4-[10,15-diphenyl-20-(4-sulfophenyl)-2,3,22,24-tetrahydroporphyrin-5-yl]benzenesulfonic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol
SMILESCNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=S(=O)(O)c1ccc(-c2c3nc(c(-c4ccc(S(=O)(=O)O)cc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)CC3)cc1
InChIInChI=1S/C44H32N4O6S2.C7H17NO5/c49-55(50,51)31-15-11-29(12-16-31)43-37-23-21-35(46-37)41(27-7-3-1-4-8-27)33-19-20-34(45-33)42(28-9-5-2-6-10-28)36-22-24-38(47-36)44(40-26-25-39(43)48-40)30-13-17-32(18-14-30)56(52,53)54;1-8-2-4(10)6(12)7(13)5(11)3-9/h1-24,46-47H,25-26H2,(H,49,50,51)(H,52,53,54);4-13H,2-3H2,1H3/b41-33-,41-35-,42-34-,42-36-,43-37-,43-39-,44-38-,44-40-;/t;4-,5+,6+,7+/m.0/s1
InChIKeyJYEUMRQANPDODQ-VVAKXJOZSA-N
XLogP6.07
TPSA279.28 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms69
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500972.11
LogP ≤ 56.07
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4-[10,15-diphenyl-20-(4-sulfophenyl)-2,3,22,24-tetrahydroporphyrin-5-yl]benzenesulfonic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[10,15-diphenyl-20-(4-sulfophenyl)-2,3,22,24-tetrahydroporphyrin-5-yl]benzenesulfonic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol?
The IUPAC name of 4-[10,15-diphenyl-20-(4-sulfophenyl)-2,3,22,24-tetrahydroporphyrin-5-yl]benzenesulfonic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol (CID 50914069) is 4-[10,15-diphenyl-20-(4-sulfophenyl)-2,3,22,24-tetrahydroporphyrin-5-yl]benzenesulfonic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol.
What is the SMILES notation for 4-[10,15-diphenyl-20-(4-sulfophenyl)-2,3,22,24-tetrahydroporphyrin-5-yl]benzenesulfonic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol?
The canonical SMILES for 4-[10,15-diphenyl-20-(4-sulfophenyl)-2,3,22,24-tetrahydroporphyrin-5-yl]benzenesulfonic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol is CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.O=S(=O)(O)c1ccc(-c2c3nc(c(-c4ccc(S(=O)(=O)O)cc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)CC3)cc1.
What is the InChIKey of 4-[10,15-diphenyl-20-(4-sulfophenyl)-2,3,22,24-tetrahydroporphyrin-5-yl]benzenesulfonic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol?
The InChIKey is JYEUMRQANPDODQ-VVAKXJOZSA-N. The full InChI is InChI=1S/C44H32N4O6S2.C7H17NO5/c49-55(50,51)31-15-11-29(12-16-31)43-37-23-21-35(46-37)41(27-7-3-1-4-8-27)33-19-20-34(45-33)42(28-9-5-2-6-10-28)36-22-24-38(47-36)44(40-26-25-39(43)48-40)30-13-17-32(18-14-30)56(52,53)54;1-8-2-4(10)6(12)7(13)5(11)3-9/h1-24,46-47H,25-26H2,(H,49,50,51)(H,52,53,54);4-13H,2-3H2,1H3/b41-33-,41-35-,42-34-,42-36-,43-37-,43-39-,44-38-,44-40-;/t;4-,5+,6+,7+/m.0/s1.
What are the key properties of 4-[10,15-diphenyl-20-(4-sulfophenyl)-2,3,22,24-tetrahydroporphyrin-5-yl]benzenesulfonic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol?
4-[10,15-diphenyl-20-(4-sulfophenyl)-2,3,22,24-tetrahydroporphyrin-5-yl]benzenesulfonic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol has a molecular weight of 972.11 g/mol, XLogP of 6.07, 12 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[10,15-diphenyl-20-(4-sulfophenyl)-2,3,22,24-tetrahydroporphyrin-5-yl]benzenesulfonic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol is sourced from PubChem (CID 50914069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).