methyl 4-[10,20-bis(3,5-ditert-butylphenyl)-15-(4-methoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate

C64H66N4O4 — CID 136901894

IUPACmethyl 4-[10,20-bis(3,5-ditert-butylphenyl)-15-(4-methoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate
SMILESCOC(=O)c1ccc(-c2c3nc(c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4ccc([nH]4)c(-c4ccc(C(=O)OC)cc4)c4nc(c(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C64H66N4O4/c1-61(2,3)43-31-41(32-44(35-43)62(4,5)6)57-51-27-23-47(65-51)55(37-15-19-39(20-16-37)59(69)71-13)49-25-29-53(67-49)58(42-33-45(63(7,8)9)36-46(34-42)64(10,11)12)54-30-26-50(68-54)56(48-24-28-52(57)66-48)38-17-21-40(22-18-38)60(70)72-14/h15-36,65,68H,1-14H3/b55-47-,55-49-,56-48-,56-50-,57-51-,57-52-,58-53-,58-54-
InChIKeyGEXNMVGTRPLSDI-UJNHEQPASA-N
MW955.26 g/mol
LogP16.09
Rot. Bonds6

About methyl 4-[10,20-bis(3,5-ditert-butylphenyl)-15-(4-methoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate

methyl 4-[10,20-bis(3,5-ditert-butylphenyl)-15-(4-methoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate (PubChem CID 136901894) has the molecular formula C64H66N4O4 and a molecular weight of 955.26 g/mol. Its IUPAC name is methyl 4-[10,20-bis(3,5-ditert-butylphenyl)-15-(4-methoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[10,20-bis(3,5-ditert-butylphenyl)-15-(4-methoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate
PubChem CID136901894
Molecular FormulaC64H66N4O4
Molecular Weight955.26 g/mol
Exact Mass954.51
IUPAC Namemethyl 4-[10,20-bis(3,5-ditert-butylphenyl)-15-(4-methoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate
SMILESCOC(=O)c1ccc(-c2c3nc(c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4ccc([nH]4)c(-c4ccc(C(=O)OC)cc4)c4nc(c(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C64H66N4O4/c1-61(2,3)43-31-41(32-44(35-43)62(4,5)6)57-51-27-23-47(65-51)55(37-15-19-39(20-16-37)59(69)71-13)49-25-29-53(67-49)58(42-33-45(63(7,8)9)36-46(34-42)64(10,11)12)54-30-26-50(68-54)56(48-24-28-52(57)66-48)38-17-21-40(22-18-38)60(70)72-14/h15-36,65,68H,1-14H3/b55-47-,55-49-,56-48-,56-50-,57-51-,57-52-,58-53-,58-54-
InChIKeyGEXNMVGTRPLSDI-UJNHEQPASA-N
XLogP16.09
TPSA109.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500955.26
LogP ≤ 516.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 4-[10,20-bis(3,5-ditert-butylphenyl)-15-(4-methoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate with MolForge

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Related Compounds

meso-Tetra(4-carboxyphenyl)porphine
CID 86278368
5-[4-[10,15,20-Tris[4-(3,5-dicarboxyphenyl)phenyl]-21,24-dihydroporphyrin-5-yl]phenyl]benzene-1,3-dicarboxylic acid
CID 44322946
4-[10,15,20-Tris(4-carboxyphenyl)-21,24-dihydroporphyrin-5-yl]benzoic acid
CID 5479495
5-(4-Carboxyphenyl)-10,15,20-triphenylporphyrin
CID 135446084
4-[4-[10,15,20-Tris[4-(4-carboxyphenyl)phenyl]-21,24-dihydroporphyrin-5-yl]phenyl]benzoic acid
CID 44322878
3-[4-[(5Z,10Z,14Z,19Z)-10,15,20-tris[4-(3-carboxyphenyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]benzoic acid
CID 49774634
4-[10-(4-Carboxyphenyl)-15,20-bis[4-(dimethylamino)phenyl]-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 137658592
3-[8,13-Bis[1,2-bis[[4-(dimethylamino)benzoyl]oxy]ethyl]-18-(2-carboxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid
CID 25074421
Tetrakis(3,5-dicarboxyphenyl)porphyrin
CID 44240544
4-[10,15,20-Tris[4-(dimethylamino)phenyl]-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 137646923
Dimethyl 2,6-dimethyl-4-[4-[10,15,20-tris[4-[3,5-bis(methoxycarbonyl)-2,6-dimethyl-4-pyridinyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]pyridine-3,5-dicarboxylate
CID 168297369
3-[18-(2-Carboxyethyl)-8,13-bis(1,2-dibenzoyloxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid
CID 25074420

Frequently Asked Questions

What is the IUPAC name of methyl 4-[10,20-bis(3,5-ditert-butylphenyl)-15-(4-methoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate?
The IUPAC name of methyl 4-[10,20-bis(3,5-ditert-butylphenyl)-15-(4-methoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate (CID 136901894) is methyl 4-[10,20-bis(3,5-ditert-butylphenyl)-15-(4-methoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate.
What is the SMILES notation for methyl 4-[10,20-bis(3,5-ditert-butylphenyl)-15-(4-methoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate?
The canonical SMILES for methyl 4-[10,20-bis(3,5-ditert-butylphenyl)-15-(4-methoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate is COC(=O)c1ccc(-c2c3nc(c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4ccc([nH]4)c(-c4ccc(C(=O)OC)cc4)c4nc(c(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of methyl 4-[10,20-bis(3,5-ditert-butylphenyl)-15-(4-methoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate?
The InChIKey is GEXNMVGTRPLSDI-UJNHEQPASA-N. The full InChI is InChI=1S/C64H66N4O4/c1-61(2,3)43-31-41(32-44(35-43)62(4,5)6)57-51-27-23-47(65-51)55(37-15-19-39(20-16-37)59(69)71-13)49-25-29-53(67-49)58(42-33-45(63(7,8)9)36-46(34-42)64(10,11)12)54-30-26-50(68-54)56(48-24-28-52(57)66-48)38-17-21-40(22-18-38)60(70)72-14/h15-36,65,68H,1-14H3/b55-47-,55-49-,56-48-,56-50-,57-51-,57-52-,58-53-,58-54-.
What are the key properties of methyl 4-[10,20-bis(3,5-ditert-butylphenyl)-15-(4-methoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate?
methyl 4-[10,20-bis(3,5-ditert-butylphenyl)-15-(4-methoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate has a molecular weight of 955.26 g/mol, XLogP of 16.09, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[10,20-bis(3,5-ditert-butylphenyl)-15-(4-methoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate is sourced from PubChem (CID 136901894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).