2-bromo-1-[4-[10,15,20-tris[4-(2-bromoacetyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]ethanone

C52H34Br4N4O4 — CID 137229236

IUPAC2-bromo-1-[4-[10,15,20-tris[4-(2-bromoacetyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]ethanone
SMILESO=C(CBr)c1ccc(-c2c3nc(c(-c4ccc(C(=O)CBr)cc4)c4ccc([nH]4)c(-c4ccc(C(=O)CBr)cc4)c4nc(c(-c5ccc(C(=O)CBr)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C52H34Br4N4O4/c53-25-45(61)29-1-9-33(10-2-29)49-37-17-19-39(57-37)50(34-11-3-30(4-12-34)46(62)26-54)41-21-23-43(59-41)52(36-15-7-32(8-16-36)48(64)28-56)44-24-22-42(60-44)51(40-20-18-38(49)58-40)35-13-5-31(6-14-35)47(63)27-55/h1-24,57,60H,25-28H2/b49-37-,49-38-,50-39-,50-41-,51-40-,51-42-,52-43-,52-44-
InChIKeyQRIFETBYUPQHGF-QURNHSOUSA-N
MW1098.48 g/mol
LogP13.63
Rot. Bonds12

About 2-bromo-1-[4-[10,15,20-tris[4-(2-bromoacetyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]ethanone

2-bromo-1-[4-[10,15,20-tris[4-(2-bromoacetyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]ethanone (PubChem CID 137229236) has the molecular formula C52H34Br4N4O4 and a molecular weight of 1098.48 g/mol. Its IUPAC name is 2-bromo-1-[4-[10,15,20-tris[4-(2-bromoacetyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]ethanone.

Molecular Properties

Compound Name2-bromo-1-[4-[10,15,20-tris[4-(2-bromoacetyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]ethanone
PubChem CID137229236
Molecular FormulaC52H34Br4N4O4
Molecular Weight1098.48 g/mol
Exact Mass1093.93
IUPAC Name2-bromo-1-[4-[10,15,20-tris[4-(2-bromoacetyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]ethanone
SMILESO=C(CBr)c1ccc(-c2c3nc(c(-c4ccc(C(=O)CBr)cc4)c4ccc([nH]4)c(-c4ccc(C(=O)CBr)cc4)c4nc(c(-c5ccc(C(=O)CBr)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C52H34Br4N4O4/c53-25-45(61)29-1-9-33(10-2-29)49-37-17-19-39(57-37)50(34-11-3-30(4-12-34)46(62)26-54)41-21-23-43(59-41)52(36-15-7-32(8-16-36)48(64)28-56)44-24-22-42(60-44)51(40-20-18-38(49)58-40)35-13-5-31(6-14-35)47(63)27-55/h1-24,57,60H,25-28H2/b49-37-,49-38-,50-39-,50-41-,51-40-,51-42-,52-43-,52-44-
InChIKeyQRIFETBYUPQHGF-QURNHSOUSA-N
XLogP13.63
TPSA125.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001098.48
LogP ≤ 513.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[10,15-bis(4-carboxyphenyl)-20-[4-(hydroxymethyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 146363651
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
S-(2-sulfanylethyl) 4-[10,15,20-tris(4-chlorophenyl)-21,23-dihydroporphyrin-5-yl]benzenecarbothioate
CID 163574925
4-[10-(4-carboxyphenyl)-15,20-bis(4-ethynylphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 136672732
4-[10,20-bis(4-tert-butylphenyl)-15-(4-carboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 137211640
N-(1,3-dihydroxypropan-2-yl)-4-[10,15,20-tris[4-(1,3-dihydroxypropan-2-ylcarbamoyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzamide
CID 135431105
2-methoxyethyl 4-[10,15,20-tris[4-(2-methoxyethoxycarbonyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzoate
CID 162769066
ethyl 4-[15-(4-ethoxycarbonylphenyl)-10,20-bis(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate
CID 136859874
prop-2-enyl 4-[10,15,20-tris(4-prop-2-enoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate
CID 136682974
N-(2-aminoethyl)-4-[10,15,20-tris[4-(2-aminoethylcarbamoyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzamide
CID 135430515
5-[10,15,20-tris(3,5-dicarboxyphenyl)-21,24-dihydroporphyrin-5-yl]benzene-1,3-dicarboxylic acid
CID 170920505

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[4-[10,15,20-tris[4-(2-bromoacetyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]ethanone?
The IUPAC name of 2-bromo-1-[4-[10,15,20-tris[4-(2-bromoacetyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]ethanone (CID 137229236) is 2-bromo-1-[4-[10,15,20-tris[4-(2-bromoacetyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]ethanone.
What is the SMILES notation for 2-bromo-1-[4-[10,15,20-tris[4-(2-bromoacetyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]ethanone?
The canonical SMILES for 2-bromo-1-[4-[10,15,20-tris[4-(2-bromoacetyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]ethanone is O=C(CBr)c1ccc(-c2c3nc(c(-c4ccc(C(=O)CBr)cc4)c4ccc([nH]4)c(-c4ccc(C(=O)CBr)cc4)c4nc(c(-c5ccc(C(=O)CBr)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of 2-bromo-1-[4-[10,15,20-tris[4-(2-bromoacetyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]ethanone?
The InChIKey is QRIFETBYUPQHGF-QURNHSOUSA-N. The full InChI is InChI=1S/C52H34Br4N4O4/c53-25-45(61)29-1-9-33(10-2-29)49-37-17-19-39(57-37)50(34-11-3-30(4-12-34)46(62)26-54)41-21-23-43(59-41)52(36-15-7-32(8-16-36)48(64)28-56)44-24-22-42(60-44)51(40-20-18-38(49)58-40)35-13-5-31(6-14-35)47(63)27-55/h1-24,57,60H,25-28H2/b49-37-,49-38-,50-39-,50-41-,51-40-,51-42-,52-43-,52-44-.
What are the key properties of 2-bromo-1-[4-[10,15,20-tris[4-(2-bromoacetyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]ethanone?
2-bromo-1-[4-[10,15,20-tris[4-(2-bromoacetyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]ethanone has a molecular weight of 1098.48 g/mol, XLogP of 13.63, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[4-[10,15,20-tris[4-(2-bromoacetyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]ethanone is sourced from PubChem (CID 137229236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).