[3-[10,20-bis(3-acetyloxyphenyl)-15-(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl] acetate

C50H31F5N4O6 — CID 137054086

IUPAC[3-[10,20-bis(3-acetyloxyphenyl)-15-(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl] acetate
SMILESCC(=O)Oc1cccc(-c2c3nc(c(-c4cccc(OC(C)=O)c4)c4ccc([nH]4)c(-c4c(F)c(F)c(F)c(F)c4F)c4nc(c(-c5cccc(OC(C)=O)c5)c5ccc2[nH]5)C=C4)C=C3)c1
InChIInChI=1S/C50H31F5N4O6/c1-24(60)63-30-10-4-7-27(21-30)41-33-13-15-35(56-33)42(28-8-5-11-31(22-28)64-25(2)61)37-17-19-39(58-37)44(45-46(51)48(53)50(55)49(54)47(45)52)40-20-18-38(59-40)43(36-16-14-34(41)57-36)29-9-6-12-32(23-29)65-26(3)62/h4-23,56,59H,1-3H3/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39+,44-40+
InChIKeyCUGGXYMLFMLMBT-JHFQPPSTSA-N
MW878.81 g/mol
LogP11.80
Rot. Bonds7

About [3-[10,20-bis(3-acetyloxyphenyl)-15-(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl] acetate

[3-[10,20-bis(3-acetyloxyphenyl)-15-(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl] acetate (PubChem CID 137054086) has the molecular formula C50H31F5N4O6 and a molecular weight of 878.81 g/mol. Its IUPAC name is [3-[10,20-bis(3-acetyloxyphenyl)-15-(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl] acetate.

Molecular Properties

Compound Name[3-[10,20-bis(3-acetyloxyphenyl)-15-(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl] acetate
PubChem CID137054086
Molecular FormulaC50H31F5N4O6
Molecular Weight878.81 g/mol
Exact Mass878.22
IUPAC Name[3-[10,20-bis(3-acetyloxyphenyl)-15-(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl] acetate
SMILESCC(=O)Oc1cccc(-c2c3nc(c(-c4cccc(OC(C)=O)c4)c4ccc([nH]4)c(-c4c(F)c(F)c(F)c(F)c4F)c4nc(c(-c5cccc(OC(C)=O)c5)c5ccc2[nH]5)C=C4)C=C3)c1
InChIInChI=1S/C50H31F5N4O6/c1-24(60)63-30-10-4-7-27(21-30)41-33-13-15-35(56-33)42(28-8-5-11-31(22-28)64-25(2)61)37-17-19-39(58-37)44(45-46(51)48(53)50(55)49(54)47(45)52)40-20-18-38(59-40)43(36-16-14-34(41)57-36)29-9-6-12-32(23-29)65-26(3)62/h4-23,56,59H,1-3H3/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39+,44-40+
InChIKeyCUGGXYMLFMLMBT-JHFQPPSTSA-N
XLogP11.80
TPSA136.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500878.81
LogP ≤ 511.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[10,20-bis(3-acetyloxyphenyl)-15-(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl] acetate?
The IUPAC name of [3-[10,20-bis(3-acetyloxyphenyl)-15-(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl] acetate (CID 137054086) is [3-[10,20-bis(3-acetyloxyphenyl)-15-(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl] acetate.
What is the SMILES notation for [3-[10,20-bis(3-acetyloxyphenyl)-15-(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl] acetate?
The canonical SMILES for [3-[10,20-bis(3-acetyloxyphenyl)-15-(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl] acetate is CC(=O)Oc1cccc(-c2c3nc(c(-c4cccc(OC(C)=O)c4)c4ccc([nH]4)c(-c4c(F)c(F)c(F)c(F)c4F)c4nc(c(-c5cccc(OC(C)=O)c5)c5ccc2[nH]5)C=C4)C=C3)c1.
What is the InChIKey of [3-[10,20-bis(3-acetyloxyphenyl)-15-(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl] acetate?
The InChIKey is CUGGXYMLFMLMBT-JHFQPPSTSA-N. The full InChI is InChI=1S/C50H31F5N4O6/c1-24(60)63-30-10-4-7-27(21-30)41-33-13-15-35(56-33)42(28-8-5-11-31(22-28)64-25(2)61)37-17-19-39(58-37)44(45-46(51)48(53)50(55)49(54)47(45)52)40-20-18-38(59-40)43(36-16-14-34(41)57-36)29-9-6-12-32(23-29)65-26(3)62/h4-23,56,59H,1-3H3/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39+,44-40+.
What are the key properties of [3-[10,20-bis(3-acetyloxyphenyl)-15-(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl] acetate?
[3-[10,20-bis(3-acetyloxyphenyl)-15-(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl] acetate has a molecular weight of 878.81 g/mol, XLogP of 11.80, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[10,20-bis(3-acetyloxyphenyl)-15-(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl] acetate is sourced from PubChem (CID 137054086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).