[4-[10,15,20-tris(3,5-ditert-butyl-4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenyl] hexadecanoate

C84H108N4O5 — CID 136803858

IUPAC[4-[10,15,20-tris(3,5-ditert-butyl-4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)Oc1ccc(-c2c3nc(c(-c4cc(C(C)(C)C)c(O)c(C(C)(C)C)c4)c4ccc([nH]4)c(-c4cc(C(C)(C)C)c(O)c(C(C)(C)C)c4)c4nc(c(-c5cc(C(C)(C)C)c(O)c(C(C)(C)C)c5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C84H108N4O5/c1-20-21-22-23-24-25-26-27-28-29-30-31-32-33-71(89)93-56-36-34-52(35-37-56)72-63-38-40-65(85-63)73(53-46-57(79(2,3)4)76(90)58(47-53)80(5,6)7)67-42-44-69(87-67)75(55-50-61(83(14,15)16)78(92)62(51-55)84(17,18)19)70-45-43-68(88-70)74(66-41-39-64(72)86-66)54-48-59(81(8,9)10)77(91)60(49-54)82(11,12)13/h34-51,85,88,90-92H,20-33H2,1-19H3/b72-63-,72-64-,73-65-,73-67-,74-66-,74-68-,75-69-,75-70-
InChIKeyXHDDWPFKMPHZCO-WUKPBPSWSA-N
MW1253.81 g/mol
LogP23.61
Rot. Bonds19

About [4-[10,15,20-tris(3,5-ditert-butyl-4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenyl] hexadecanoate

[4-[10,15,20-tris(3,5-ditert-butyl-4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenyl] hexadecanoate (PubChem CID 136803858) has the molecular formula C84H108N4O5 and a molecular weight of 1253.81 g/mol. Its IUPAC name is [4-[10,15,20-tris(3,5-ditert-butyl-4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenyl] hexadecanoate.

Molecular Properties

Compound Name[4-[10,15,20-tris(3,5-ditert-butyl-4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenyl] hexadecanoate
PubChem CID136803858
Molecular FormulaC84H108N4O5
Molecular Weight1253.81 g/mol
Exact Mass1252.83
IUPAC Name[4-[10,15,20-tris(3,5-ditert-butyl-4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenyl] hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)Oc1ccc(-c2c3nc(c(-c4cc(C(C)(C)C)c(O)c(C(C)(C)C)c4)c4ccc([nH]4)c(-c4cc(C(C)(C)C)c(O)c(C(C)(C)C)c4)c4nc(c(-c5cc(C(C)(C)C)c(O)c(C(C)(C)C)c5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C84H108N4O5/c1-20-21-22-23-24-25-26-27-28-29-30-31-32-33-71(89)93-56-36-34-52(35-37-56)72-63-38-40-65(85-63)73(53-46-57(79(2,3)4)76(90)58(47-53)80(5,6)7)67-42-44-69(87-67)75(55-50-61(83(14,15)16)78(92)62(51-55)84(17,18)19)70-45-43-68(88-70)74(66-41-39-64(72)86-66)54-48-59(81(8,9)10)77(91)60(49-54)82(11,12)13/h34-51,85,88,90-92H,20-33H2,1-19H3/b72-63-,72-64-,73-65-,73-67-,74-66-,74-68-,75-69-,75-70-
InChIKeyXHDDWPFKMPHZCO-WUKPBPSWSA-N
XLogP23.61
TPSA144.35 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms93
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001253.81
LogP ≤ 523.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[10,15,20-tris(3,5-ditert-butyl-4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenyl] hexadecanoate?
The IUPAC name of [4-[10,15,20-tris(3,5-ditert-butyl-4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenyl] hexadecanoate (CID 136803858) is [4-[10,15,20-tris(3,5-ditert-butyl-4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenyl] hexadecanoate.
What is the SMILES notation for [4-[10,15,20-tris(3,5-ditert-butyl-4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenyl] hexadecanoate?
The canonical SMILES for [4-[10,15,20-tris(3,5-ditert-butyl-4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenyl] hexadecanoate is CCCCCCCCCCCCCCCC(=O)Oc1ccc(-c2c3nc(c(-c4cc(C(C)(C)C)c(O)c(C(C)(C)C)c4)c4ccc([nH]4)c(-c4cc(C(C)(C)C)c(O)c(C(C)(C)C)c4)c4nc(c(-c5cc(C(C)(C)C)c(O)c(C(C)(C)C)c5)c5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of [4-[10,15,20-tris(3,5-ditert-butyl-4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenyl] hexadecanoate?
The InChIKey is XHDDWPFKMPHZCO-WUKPBPSWSA-N. The full InChI is InChI=1S/C84H108N4O5/c1-20-21-22-23-24-25-26-27-28-29-30-31-32-33-71(89)93-56-36-34-52(35-37-56)72-63-38-40-65(85-63)73(53-46-57(79(2,3)4)76(90)58(47-53)80(5,6)7)67-42-44-69(87-67)75(55-50-61(83(14,15)16)78(92)62(51-55)84(17,18)19)70-45-43-68(88-70)74(66-41-39-64(72)86-66)54-48-59(81(8,9)10)77(91)60(49-54)82(11,12)13/h34-51,85,88,90-92H,20-33H2,1-19H3/b72-63-,72-64-,73-65-,73-67-,74-66-,74-68-,75-69-,75-70-.
What are the key properties of [4-[10,15,20-tris(3,5-ditert-butyl-4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenyl] hexadecanoate?
[4-[10,15,20-tris(3,5-ditert-butyl-4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenyl] hexadecanoate has a molecular weight of 1253.81 g/mol, XLogP of 23.61, 19 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[10,15,20-tris(3,5-ditert-butyl-4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenyl] hexadecanoate is sourced from PubChem (CID 136803858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).