S-(2-sulfanylethyl) 4-[10,15,20-tris(4-chlorophenyl)-21,23-dihydroporphyrin-5-yl]benzenecarbothioate

C47H31Cl3N4OS2 — CID 163574925

IUPACS-(2-sulfanylethyl) 4-[10,15,20-tris(4-chlorophenyl)-21,23-dihydroporphyrin-5-yl]benzenecarbothioate
SMILESO=C(SCCS)c1ccc(-c2c3nc(c(-c4ccc(Cl)cc4)c4ccc([nH]4)c(-c4ccc(Cl)cc4)c4nc(c(-c5ccc(Cl)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C47H31Cl3N4OS2/c48-32-11-5-28(6-12-32)44-37-19-17-35(51-37)43(27-1-3-31(4-2-27)47(55)57-26-25-56)36-18-20-38(52-36)45(29-7-13-33(49)14-8-29)40-22-24-42(54-40)46(41-23-21-39(44)53-41)30-9-15-34(50)16-10-30/h1-24,51,54,56H,25-26H2/b43-35-,43-36-,44-37-,44-39-,45-38-,45-40-,46-41-,46-42-
InChIKeyGCQDTIYEGXLAPF-CRLDETFASA-N
MW838.29 g/mol
LogP14.09
Rot. Bonds7

About S-(2-sulfanylethyl) 4-[10,15,20-tris(4-chlorophenyl)-21,23-dihydroporphyrin-5-yl]benzenecarbothioate

S-(2-sulfanylethyl) 4-[10,15,20-tris(4-chlorophenyl)-21,23-dihydroporphyrin-5-yl]benzenecarbothioate (PubChem CID 163574925) has the molecular formula C47H31Cl3N4OS2 and a molecular weight of 838.29 g/mol. Its IUPAC name is S-(2-sulfanylethyl) 4-[10,15,20-tris(4-chlorophenyl)-21,23-dihydroporphyrin-5-yl]benzenecarbothioate.

Molecular Properties

Compound NameS-(2-sulfanylethyl) 4-[10,15,20-tris(4-chlorophenyl)-21,23-dihydroporphyrin-5-yl]benzenecarbothioate
PubChem CID163574925
Molecular FormulaC47H31Cl3N4OS2
Molecular Weight838.29 g/mol
Exact Mass836.10
IUPAC NameS-(2-sulfanylethyl) 4-[10,15,20-tris(4-chlorophenyl)-21,23-dihydroporphyrin-5-yl]benzenecarbothioate
SMILESO=C(SCCS)c1ccc(-c2c3nc(c(-c4ccc(Cl)cc4)c4ccc([nH]4)c(-c4ccc(Cl)cc4)c4nc(c(-c5ccc(Cl)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C47H31Cl3N4OS2/c48-32-11-5-28(6-12-32)44-37-19-17-35(51-37)43(27-1-3-31(4-2-27)47(55)57-26-25-56)36-18-20-38(52-36)45(29-7-13-33(49)14-8-29)40-22-24-42(54-40)46(41-23-21-39(44)53-41)30-9-15-34(50)16-10-30/h1-24,51,54,56H,25-26H2/b43-35-,43-36-,44-37-,44-39-,45-38-,45-40-,46-41-,46-42-
InChIKeyGCQDTIYEGXLAPF-CRLDETFASA-N
XLogP14.09
TPSA74.43 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500838.29
LogP ≤ 514.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-bromo-1-[4-[10,15,20-tris[4-(2-bromoacetyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]ethanone
CID 137229236
copper;4-[10,15,20-tris(4-chlorophenyl)-21,23-dihydroporphyrin-5-yl]phenol
CID 175008074
[4-[10,15,20-tris(4-chlorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl] prop-2-enoate
CID 136803781
N-(2-aminoethyl)-4-[10,15,20-tris[4-(2-aminoethylcarbamoyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzamide
CID 135430515
4-[10,15-bis(4-carboxyphenyl)-20-[4-(hydroxymethyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 146363651
copper;5,10,15,20-tetrakis(3,5-dichlorophenyl)-21,23-dihydroporphyrin
CID 174944569
4-(5,15-diphenyl-22,23-dihydro-21H-corrin-10-yl)benzoic acid
CID 136902021
4-[15-(4-carboxyphenyl)-10,20-dihydroxy-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 178065964
ethyl 4-[10,15,20-tris(4-aminophenyl)-21,23-dihydroporphyrin-5-yl]benzoate
CID 136801785
4-[10,20-bis(4-tert-butylphenyl)-15-(4-carboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 137211640
4-[10-(4-carboxyphenyl)-15,20-bis(4-ethynylphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 136672732
2-methoxyethyl 4-[10,15,20-tris[4-(2-methoxyethoxycarbonyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzoate
CID 162769066

Frequently Asked Questions

What is the IUPAC name of S-(2-sulfanylethyl) 4-[10,15,20-tris(4-chlorophenyl)-21,23-dihydroporphyrin-5-yl]benzenecarbothioate?
The IUPAC name of S-(2-sulfanylethyl) 4-[10,15,20-tris(4-chlorophenyl)-21,23-dihydroporphyrin-5-yl]benzenecarbothioate (CID 163574925) is S-(2-sulfanylethyl) 4-[10,15,20-tris(4-chlorophenyl)-21,23-dihydroporphyrin-5-yl]benzenecarbothioate.
What is the SMILES notation for S-(2-sulfanylethyl) 4-[10,15,20-tris(4-chlorophenyl)-21,23-dihydroporphyrin-5-yl]benzenecarbothioate?
The canonical SMILES for S-(2-sulfanylethyl) 4-[10,15,20-tris(4-chlorophenyl)-21,23-dihydroporphyrin-5-yl]benzenecarbothioate is O=C(SCCS)c1ccc(-c2c3nc(c(-c4ccc(Cl)cc4)c4ccc([nH]4)c(-c4ccc(Cl)cc4)c4nc(c(-c5ccc(Cl)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of S-(2-sulfanylethyl) 4-[10,15,20-tris(4-chlorophenyl)-21,23-dihydroporphyrin-5-yl]benzenecarbothioate?
The InChIKey is GCQDTIYEGXLAPF-CRLDETFASA-N. The full InChI is InChI=1S/C47H31Cl3N4OS2/c48-32-11-5-28(6-12-32)44-37-19-17-35(51-37)43(27-1-3-31(4-2-27)47(55)57-26-25-56)36-18-20-38(52-36)45(29-7-13-33(49)14-8-29)40-22-24-42(54-40)46(41-23-21-39(44)53-41)30-9-15-34(50)16-10-30/h1-24,51,54,56H,25-26H2/b43-35-,43-36-,44-37-,44-39-,45-38-,45-40-,46-41-,46-42-.
What are the key properties of S-(2-sulfanylethyl) 4-[10,15,20-tris(4-chlorophenyl)-21,23-dihydroporphyrin-5-yl]benzenecarbothioate?
S-(2-sulfanylethyl) 4-[10,15,20-tris(4-chlorophenyl)-21,23-dihydroporphyrin-5-yl]benzenecarbothioate has a molecular weight of 838.29 g/mol, XLogP of 14.09, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-sulfanylethyl) 4-[10,15,20-tris(4-chlorophenyl)-21,23-dihydroporphyrin-5-yl]benzenecarbothioate is sourced from PubChem (CID 163574925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).