[(1S,2R)-1-hydroxy-2-[2-(5,10,15,20-tetraphenyl-22,24-dihydroporphyrin-2-yl)ethyl]cyclohexyl]methyl 4-fluorobenzoate

C60H49FN4O3 — CID 135512851

IUPAC[(1S,2R)-1-hydroxy-2-[2-(5,10,15,20-tetraphenyl-22,24-dihydroporphyrin-2-yl)ethyl]cyclohexyl]methyl 4-fluorobenzoate
SMILESO=C(OC[C@]1(O)CCCC[C@@H]1CCC1=Cc2nc1c(-c1ccccc1)c1ccc([nH]1)c(-c1ccccc1)c1nc(c(-c3ccccc3)c3ccc([nH]3)c2-c2ccccc2)C=C1)c1ccc(F)cc1
InChIInChI=1S/C60H49FN4O3/c61-46-28-25-43(26-29-46)59(66)68-38-60(67)36-14-13-23-45(60)27-24-44-37-53-56(41-19-9-3-10-20-41)51-33-32-49(63-51)54(39-15-5-1-6-16-39)47-30-31-48(62-47)55(40-17-7-2-8-18-40)50-34-35-52(64-50)57(58(44)65-53)42-21-11-4-12-22-42/h1-12,15-22,25-26,28-35,37,45,63-64,67H,13-14,23-24,27,36,38H2/b54-47-,54-49-,55-48-,55-50-,56-51-,56-53-,57-52-,58-57-/t45-,60-/m1/s1
InChIKeyHNRBFZSZUYFEFU-KKOPSJIASA-N
MW893.08 g/mol
LogP14.39
Rot. Bonds10

About [(1S,2R)-1-hydroxy-2-[2-(5,10,15,20-tetraphenyl-22,24-dihydroporphyrin-2-yl)ethyl]cyclohexyl]methyl 4-fluorobenzoate

[(1S,2R)-1-hydroxy-2-[2-(5,10,15,20-tetraphenyl-22,24-dihydroporphyrin-2-yl)ethyl]cyclohexyl]methyl 4-fluorobenzoate (PubChem CID 135512851) has the molecular formula C60H49FN4O3 and a molecular weight of 893.08 g/mol. Its IUPAC name is [(1S,2R)-1-hydroxy-2-[2-(5,10,15,20-tetraphenyl-22,24-dihydroporphyrin-2-yl)ethyl]cyclohexyl]methyl 4-fluorobenzoate.

Molecular Properties

Compound Name[(1S,2R)-1-hydroxy-2-[2-(5,10,15,20-tetraphenyl-22,24-dihydroporphyrin-2-yl)ethyl]cyclohexyl]methyl 4-fluorobenzoate
PubChem CID135512851
Molecular FormulaC60H49FN4O3
Molecular Weight893.08 g/mol
Exact Mass892.38
IUPAC Name[(1S,2R)-1-hydroxy-2-[2-(5,10,15,20-tetraphenyl-22,24-dihydroporphyrin-2-yl)ethyl]cyclohexyl]methyl 4-fluorobenzoate
SMILESO=C(OC[C@]1(O)CCCC[C@@H]1CCC1=Cc2nc1c(-c1ccccc1)c1ccc([nH]1)c(-c1ccccc1)c1nc(c(-c3ccccc3)c3ccc([nH]3)c2-c2ccccc2)C=C1)c1ccc(F)cc1
InChIInChI=1S/C60H49FN4O3/c61-46-28-25-43(26-29-46)59(66)68-38-60(67)36-14-13-23-45(60)27-24-44-37-53-56(41-19-9-3-10-20-41)51-33-32-49(63-51)54(39-15-5-1-6-16-39)47-30-31-48(62-47)55(40-17-7-2-8-18-40)50-34-35-52(64-50)57(58(44)65-53)42-21-11-4-12-22-42/h1-12,15-22,25-26,28-35,37,45,63-64,67H,13-14,23-24,27,36,38H2/b54-47-,54-49-,55-48-,55-50-,56-51-,56-53-,57-52-,58-57-/t45-,60-/m1/s1
InChIKeyHNRBFZSZUYFEFU-KKOPSJIASA-N
XLogP14.39
TPSA103.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500893.08
LogP ≤ 514.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

meso-Tetra(4-carboxyphenyl)porphine
CID 86278368
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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
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CID 475152
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
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 [(1S,2R)-1-hydroxy-2-[2-(5,10,15,20-tetraphenyl-22,24-dihydroporphyrin-2-yl)ethyl]cyclohexyl]methyl 4-fluorobenzoate?
The IUPAC name of [(1S,2R)-1-hydroxy-2-[2-(5,10,15,20-tetraphenyl-22,24-dihydroporphyrin-2-yl)ethyl]cyclohexyl]methyl 4-fluorobenzoate (CID 135512851) is [(1S,2R)-1-hydroxy-2-[2-(5,10,15,20-tetraphenyl-22,24-dihydroporphyrin-2-yl)ethyl]cyclohexyl]methyl 4-fluorobenzoate.
What is the SMILES notation for [(1S,2R)-1-hydroxy-2-[2-(5,10,15,20-tetraphenyl-22,24-dihydroporphyrin-2-yl)ethyl]cyclohexyl]methyl 4-fluorobenzoate?
The canonical SMILES for [(1S,2R)-1-hydroxy-2-[2-(5,10,15,20-tetraphenyl-22,24-dihydroporphyrin-2-yl)ethyl]cyclohexyl]methyl 4-fluorobenzoate is O=C(OC[C@]1(O)CCCC[C@@H]1CCC1=Cc2nc1c(-c1ccccc1)c1ccc([nH]1)c(-c1ccccc1)c1nc(c(-c3ccccc3)c3ccc([nH]3)c2-c2ccccc2)C=C1)c1ccc(F)cc1.
What is the InChIKey of [(1S,2R)-1-hydroxy-2-[2-(5,10,15,20-tetraphenyl-22,24-dihydroporphyrin-2-yl)ethyl]cyclohexyl]methyl 4-fluorobenzoate?
The InChIKey is HNRBFZSZUYFEFU-KKOPSJIASA-N. The full InChI is InChI=1S/C60H49FN4O3/c61-46-28-25-43(26-29-46)59(66)68-38-60(67)36-14-13-23-45(60)27-24-44-37-53-56(41-19-9-3-10-20-41)51-33-32-49(63-51)54(39-15-5-1-6-16-39)47-30-31-48(62-47)55(40-17-7-2-8-18-40)50-34-35-52(64-50)57(58(44)65-53)42-21-11-4-12-22-42/h1-12,15-22,25-26,28-35,37,45,63-64,67H,13-14,23-24,27,36,38H2/b54-47-,54-49-,55-48-,55-50-,56-51-,56-53-,57-52-,58-57-/t45-,60-/m1/s1.
What are the key properties of [(1S,2R)-1-hydroxy-2-[2-(5,10,15,20-tetraphenyl-22,24-dihydroporphyrin-2-yl)ethyl]cyclohexyl]methyl 4-fluorobenzoate?
[(1S,2R)-1-hydroxy-2-[2-(5,10,15,20-tetraphenyl-22,24-dihydroporphyrin-2-yl)ethyl]cyclohexyl]methyl 4-fluorobenzoate has a molecular weight of 893.08 g/mol, XLogP of 14.39, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-1-hydroxy-2-[2-(5,10,15,20-tetraphenyl-22,24-dihydroporphyrin-2-yl)ethyl]cyclohexyl]methyl 4-fluorobenzoate is sourced from PubChem (CID 135512851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).