[(1S,2R)-1-hydroxy-2-[2-[(2R)-5,10,15,20-tetraphenyl-2,3,22,24-tetrahydroporphyrin-2-yl]ethyl]cyclohexyl]methyl 4-fluorobenzoate

C60H51FN4O3 — CID 10909131

IUPAC[(1S,2R)-1-hydroxy-2-[2-[(2R)-5,10,15,20-tetraphenyl-2,3,22,24-tetrahydroporphyrin-2-yl]ethyl]cyclohexyl]methyl 4-fluorobenzoate
SMILESO=C(OC[C@]1(O)CCCC[C@@H]1CC[C@@H]1Cc2nc1c(-c1ccccc1)c1ccc([nH]1)c(-c1ccccc1)c1nc(c(-c3ccccc3)c3ccc([nH]3)c2-c2ccccc2)C=C1)c1ccc(F)cc1
InChIInChI=1S/C60H51FN4O3/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/h1-12,15-22,25-26,28-35,44-45,63-64,67H,13-14,23-24,27,36-38H2/b54-47-,54-49-,55-48-,55-50-,56-51-,56-53-,57-52-,58-57-/t44-,45-,60-/m1/s1
InChIKeyFPCCCTXTXHPECB-SRDDQRRLSA-N
MW895.09 g/mol
LogP14.18
Rot. Bonds10

About [(1S,2R)-1-hydroxy-2-[2-[(2R)-5,10,15,20-tetraphenyl-2,3,22,24-tetrahydroporphyrin-2-yl]ethyl]cyclohexyl]methyl 4-fluorobenzoate

[(1S,2R)-1-hydroxy-2-[2-[(2R)-5,10,15,20-tetraphenyl-2,3,22,24-tetrahydroporphyrin-2-yl]ethyl]cyclohexyl]methyl 4-fluorobenzoate (PubChem CID 10909131) has the molecular formula C60H51FN4O3 and a molecular weight of 895.09 g/mol. Its IUPAC name is [(1S,2R)-1-hydroxy-2-[2-[(2R)-5,10,15,20-tetraphenyl-2,3,22,24-tetrahydroporphyrin-2-yl]ethyl]cyclohexyl]methyl 4-fluorobenzoate.

Molecular Properties

Compound Name[(1S,2R)-1-hydroxy-2-[2-[(2R)-5,10,15,20-tetraphenyl-2,3,22,24-tetrahydroporphyrin-2-yl]ethyl]cyclohexyl]methyl 4-fluorobenzoate
PubChem CID10909131
Molecular FormulaC60H51FN4O3
Molecular Weight895.09 g/mol
Exact Mass894.39
IUPAC Name[(1S,2R)-1-hydroxy-2-[2-[(2R)-5,10,15,20-tetraphenyl-2,3,22,24-tetrahydroporphyrin-2-yl]ethyl]cyclohexyl]methyl 4-fluorobenzoate
SMILESO=C(OC[C@]1(O)CCCC[C@@H]1CC[C@@H]1Cc2nc1c(-c1ccccc1)c1ccc([nH]1)c(-c1ccccc1)c1nc(c(-c3ccccc3)c3ccc([nH]3)c2-c2ccccc2)C=C1)c1ccc(F)cc1
InChIInChI=1S/C60H51FN4O3/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/h1-12,15-22,25-26,28-35,44-45,63-64,67H,13-14,23-24,27,36-38H2/b54-47-,54-49-,55-48-,55-50-,56-51-,56-53-,57-52-,58-57-/t44-,45-,60-/m1/s1
InChIKeyFPCCCTXTXHPECB-SRDDQRRLSA-N
XLogP14.18
TPSA103.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500895.09
LogP ≤ 514.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [(1S,2R)-1-hydroxy-2-[2-[(2R)-5,10,15,20-tetraphenyl-2,3,22,24-tetrahydroporphyrin-2-yl]ethyl]cyclohexyl]methyl 4-fluorobenzoate with MolForge

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Related Compounds

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CID 475152
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Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-1-hydroxy-2-[2-[(2R)-5,10,15,20-tetraphenyl-2,3,22,24-tetrahydroporphyrin-2-yl]ethyl]cyclohexyl]methyl 4-fluorobenzoate?
The IUPAC name of [(1S,2R)-1-hydroxy-2-[2-[(2R)-5,10,15,20-tetraphenyl-2,3,22,24-tetrahydroporphyrin-2-yl]ethyl]cyclohexyl]methyl 4-fluorobenzoate (CID 10909131) is [(1S,2R)-1-hydroxy-2-[2-[(2R)-5,10,15,20-tetraphenyl-2,3,22,24-tetrahydroporphyrin-2-yl]ethyl]cyclohexyl]methyl 4-fluorobenzoate.
What is the SMILES notation for [(1S,2R)-1-hydroxy-2-[2-[(2R)-5,10,15,20-tetraphenyl-2,3,22,24-tetrahydroporphyrin-2-yl]ethyl]cyclohexyl]methyl 4-fluorobenzoate?
The canonical SMILES for [(1S,2R)-1-hydroxy-2-[2-[(2R)-5,10,15,20-tetraphenyl-2,3,22,24-tetrahydroporphyrin-2-yl]ethyl]cyclohexyl]methyl 4-fluorobenzoate is O=C(OC[C@]1(O)CCCC[C@@H]1CC[C@@H]1Cc2nc1c(-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-[(2R)-5,10,15,20-tetraphenyl-2,3,22,24-tetrahydroporphyrin-2-yl]ethyl]cyclohexyl]methyl 4-fluorobenzoate?
The InChIKey is FPCCCTXTXHPECB-SRDDQRRLSA-N. The full InChI is InChI=1S/C60H51FN4O3/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/h1-12,15-22,25-26,28-35,44-45,63-64,67H,13-14,23-24,27,36-38H2/b54-47-,54-49-,55-48-,55-50-,56-51-,56-53-,57-52-,58-57-/t44-,45-,60-/m1/s1.
What are the key properties of [(1S,2R)-1-hydroxy-2-[2-[(2R)-5,10,15,20-tetraphenyl-2,3,22,24-tetrahydroporphyrin-2-yl]ethyl]cyclohexyl]methyl 4-fluorobenzoate?
[(1S,2R)-1-hydroxy-2-[2-[(2R)-5,10,15,20-tetraphenyl-2,3,22,24-tetrahydroporphyrin-2-yl]ethyl]cyclohexyl]methyl 4-fluorobenzoate has a molecular weight of 895.09 g/mol, XLogP of 14.18, 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-[(2R)-5,10,15,20-tetraphenyl-2,3,22,24-tetrahydroporphyrin-2-yl]ethyl]cyclohexyl]methyl 4-fluorobenzoate is sourced from PubChem (CID 10909131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).