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

C45H29N5O9S4 — CID 170783606

IUPAC4-[20-(4-isothiocyanatophenyl)-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(-c5ccc(N=C=S)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C45H29N5O9S4/c51-61(52,53)31-11-3-27(4-12-31)43-36-19-17-34(47-36)42(26-1-9-30(10-2-26)46-25-60)35-18-20-37(48-35)44(28-5-13-32(14-6-28)62(54,55)56)39-22-24-41(50-39)45(40-23-21-38(43)49-40)29-7-15-33(16-8-29)63(57,58)59/h1-24,47,50H,(H,51,52,53)(H,54,55,56)(H,57,58,59)/b42-34-,42-35-,43-36-,43-38-,44-37-,44-39-,45-40-,45-41-
InChIKeyDBFOMBBYEUWMDY-HIXPDHBDSA-N
MW912.02 g/mol
LogP9.80
Rot. Bonds8

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

4-[20-(4-isothiocyanatophenyl)-10,15-bis(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid (PubChem CID 170783606) has the molecular formula C45H29N5O9S4 and a molecular weight of 912.02 g/mol. Its IUPAC name is 4-[20-(4-isothiocyanatophenyl)-10,15-bis(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid.

Molecular Properties

Compound Name4-[20-(4-isothiocyanatophenyl)-10,15-bis(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid
PubChem CID170783606
Molecular FormulaC45H29N5O9S4
Molecular Weight912.02 g/mol
Exact Mass911.08
IUPAC Name4-[20-(4-isothiocyanatophenyl)-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(-c5ccc(N=C=S)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C45H29N5O9S4/c51-61(52,53)31-11-3-27(4-12-31)43-36-19-17-34(47-36)42(26-1-9-30(10-2-26)46-25-60)35-18-20-37(48-35)44(28-5-13-32(14-6-28)62(54,55)56)39-22-24-41(50-39)45(40-23-21-38(43)49-40)29-7-15-33(16-8-29)63(57,58)59/h1-24,47,50H,(H,51,52,53)(H,54,55,56)(H,57,58,59)/b42-34-,42-35-,43-36-,43-38-,44-37-,44-39-,45-40-,45-41-
InChIKeyDBFOMBBYEUWMDY-HIXPDHBDSA-N
XLogP9.80
TPSA232.83 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500912.02
LogP ≤ 59.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[4-[10,15,20-tris[4-(4-sulfophenyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]benzenesulfonic acid
CID 177413209
4-[10,20-dihydroxy-15-(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid
CID 136917778
4-[10,15-diphenyl-20-(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid
CID 135431079
4-[10,20-bis(4-aminophenyl)-15-(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid
CID 135488164
4-[10,15-dipyridin-4-yl-20-(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid
CID 135474866
4-[10,20-dipyridin-4-yl-15-(4-sulfophenyl)-21,22-dihydroporphyrin-5-yl]benzenesulfonic acid
CID 10259639
4-[20-(4-formylphenyl)-10,15-bis(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid
CID 162349982
tetrakis(4-methylbenzenesulfonic acid);5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin
CID 155907175
4-[10,15-bis(4-nitrophenyl)-20-(4-sulfophenyl)-23,24-dihydroporphyrin-5-yl]benzenesulfonic acid
CID 10328252
trihydroxy-[4-[10,15,20-tris[4-(trihydroxy-lambda4-sulfanyl)phenyl]-21,22-dihydroporphyrin-5-yl]phenyl]-lambda4-sulfane
CID 5289351
sodium;4-isothiocyanatobenzenesulfonic acid;hydrate
CID 22715635
4-[10-(4-aminophenyl)-15-(4-nitrophenyl)-20-(4-sulfophenyl)-23,24-dihydroporphyrin-5-yl]benzenesulfonic acid
CID 10395707

Frequently Asked Questions

What is the IUPAC name of 4-[20-(4-isothiocyanatophenyl)-10,15-bis(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid?
The IUPAC name of 4-[20-(4-isothiocyanatophenyl)-10,15-bis(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid (CID 170783606) is 4-[20-(4-isothiocyanatophenyl)-10,15-bis(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid.
What is the SMILES notation for 4-[20-(4-isothiocyanatophenyl)-10,15-bis(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid?
The canonical SMILES for 4-[20-(4-isothiocyanatophenyl)-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(-c5ccc(N=C=S)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of 4-[20-(4-isothiocyanatophenyl)-10,15-bis(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid?
The InChIKey is DBFOMBBYEUWMDY-HIXPDHBDSA-N. The full InChI is InChI=1S/C45H29N5O9S4/c51-61(52,53)31-11-3-27(4-12-31)43-36-19-17-34(47-36)42(26-1-9-30(10-2-26)46-25-60)35-18-20-37(48-35)44(28-5-13-32(14-6-28)62(54,55)56)39-22-24-41(50-39)45(40-23-21-38(43)49-40)29-7-15-33(16-8-29)63(57,58)59/h1-24,47,50H,(H,51,52,53)(H,54,55,56)(H,57,58,59)/b42-34-,42-35-,43-36-,43-38-,44-37-,44-39-,45-40-,45-41-.
What are the key properties of 4-[20-(4-isothiocyanatophenyl)-10,15-bis(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid?
4-[20-(4-isothiocyanatophenyl)-10,15-bis(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid has a molecular weight of 912.02 g/mol, XLogP of 9.80, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[20-(4-isothiocyanatophenyl)-10,15-bis(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid is sourced from PubChem (CID 170783606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).