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

C83H52F10N8O2 — CID 122390892

IUPAC[10,20-bis(4-methylphenyl)-15-(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]methyl 2-[10,20-bis(4-methylphenyl)-15-(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]acetate
SMILESCc1ccc(-c2c3nc(c(-c4c(F)c(F)c(F)c(F)c4F)c4ccc([nH]4)c(-c4ccc(C)cc4)c4nc(c(COC(=O)Cc5c6nc(c(-c7ccc(C)cc7)c7ccc([nH]7)c(-c7c(F)c(F)c(F)c(F)c7F)c7nc(c(-c8ccc(C)cc8)c8ccc5[nH]8)C=C7)C=C6)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C83H52F10N8O2/c1-39-5-13-43(14-6-39)66-53-25-21-49(94-53)47(50-22-26-54(95-50)67(44-15-7-40(2)8-16-44)58-30-34-62(99-58)70(61-33-29-57(66)98-61)72-74(84)78(88)82(92)79(89)75(72)85)37-65(102)103-38-48-51-23-27-55(96-51)68(45-17-9-41(3)10-18-45)59-31-35-63(100-59)71(73-76(86)80(90)83(93)81(91)77(73)87)64-36-32-60(101-64)69(56-28-24-52(48)97-56)46-19-11-42(4)12-20-46/h5-36,94,96,99,101H,37-38H2,1-4H3/b49-47-,50-47-,51-48-,52-48-,66-53-,66-57-,67-54-,67-58-,68-55-,68-59-,69-56-,69-60-,70-61+,70-62+,71-63+,71-64+
InChIKeyQOQSOQPAZNAWII-ILVLJYBZSA-N
MW1383.36 g/mol
LogP21.54
Rot. Bonds10

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

[10,20-bis(4-methylphenyl)-15-(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]methyl 2-[10,20-bis(4-methylphenyl)-15-(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]acetate (PubChem CID 122390892) has the molecular formula C83H52F10N8O2 and a molecular weight of 1383.36 g/mol. Its IUPAC name is [10,20-bis(4-methylphenyl)-15-(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]methyl 2-[10,20-bis(4-methylphenyl)-15-(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]acetate.

Molecular Properties

Compound Name[10,20-bis(4-methylphenyl)-15-(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]methyl 2-[10,20-bis(4-methylphenyl)-15-(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]acetate
PubChem CID122390892
Molecular FormulaC83H52F10N8O2
Molecular Weight1383.36 g/mol
Exact Mass1382.41
IUPAC Name[10,20-bis(4-methylphenyl)-15-(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]methyl 2-[10,20-bis(4-methylphenyl)-15-(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]acetate
SMILESCc1ccc(-c2c3nc(c(-c4c(F)c(F)c(F)c(F)c4F)c4ccc([nH]4)c(-c4ccc(C)cc4)c4nc(c(COC(=O)Cc5c6nc(c(-c7ccc(C)cc7)c7ccc([nH]7)c(-c7c(F)c(F)c(F)c(F)c7F)c7nc(c(-c8ccc(C)cc8)c8ccc5[nH]8)C=C7)C=C6)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C83H52F10N8O2/c1-39-5-13-43(14-6-39)66-53-25-21-49(94-53)47(50-22-26-54(95-50)67(44-15-7-40(2)8-16-44)58-30-34-62(99-58)70(61-33-29-57(66)98-61)72-74(84)78(88)82(92)79(89)75(72)85)37-65(102)103-38-48-51-23-27-55(96-51)68(45-17-9-41(3)10-18-45)59-31-35-63(100-59)71(73-76(86)80(90)83(93)81(91)77(73)87)64-36-32-60(101-64)69(56-28-24-52(48)97-56)46-19-11-42(4)12-20-46/h5-36,94,96,99,101H,37-38H2,1-4H3/b49-47-,50-47-,51-48-,52-48-,66-53-,66-57-,67-54-,67-58-,68-55-,68-59-,69-56-,69-60-,70-61+,70-62+,71-63+,71-64+
InChIKeyQOQSOQPAZNAWII-ILVLJYBZSA-N
XLogP21.54
TPSA141.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms103
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001383.36
LogP ≤ 521.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [10,20-bis(4-methylphenyl)-15-(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]methyl 2-[10,20-bis(4-methylphenyl)-15-(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]acetate with MolForge

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Related Compounds

[2-(Tert-butylamino)-2-oxoethyl] 4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzoate
CID 136239029
5-[(Z)-2-methoxy-3-(4-propan-2-ylphenyl)but-1-enoxy]pentyl 4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)benzoate
CID 155540494
Meso-tetra(4-carboxyphenyl)porphine tetramethyl ester
CID 135414044
5-(4-Methoxycarbonylphenyl)-10,15,20-triphenylporphyrin
CID 135471107
5,15-Bis(3,4-dimethoxycarbonylphenyl)-10,20-bis(pentafluorophenyl)porphyrin
CID 138115791
5,15-Bis[4-(methoxycarbonyl)phenyl]-10,20-dimesitylporphyrin
CID 135428069
5-(4-Methacryloxyethoxycarbonyl phenyl)-10,15,20-triphenyl-porphyrin
CID 135962702
5,15-Bis-(4-methoxycarbonylphenyl)-10,20-diphenylporphyrin
CID 136742195
Methyl 4-[10,20-bis(3,5-ditert-butylphenyl)-15-(4-methoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate
CID 136901894
[(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
[(1S,2R)-1-hydroxy-2-[2-(5,10,15,20-tetraphenyl-22,24-dihydroporphyrin-2-yl)ethyl]cyclohexyl]methyl 4-fluorobenzoate
CID 135512851
5-(4-Carboxyphenyl)-10,15,20-tri-(pentafluorophenyl)porphyrin
CID 136103547

Frequently Asked Questions

What is the IUPAC name of [10,20-bis(4-methylphenyl)-15-(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]methyl 2-[10,20-bis(4-methylphenyl)-15-(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]acetate?
The IUPAC name of [10,20-bis(4-methylphenyl)-15-(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]methyl 2-[10,20-bis(4-methylphenyl)-15-(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]acetate (CID 122390892) is [10,20-bis(4-methylphenyl)-15-(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]methyl 2-[10,20-bis(4-methylphenyl)-15-(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]acetate.
What is the SMILES notation for [10,20-bis(4-methylphenyl)-15-(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]methyl 2-[10,20-bis(4-methylphenyl)-15-(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]acetate?
The canonical SMILES for [10,20-bis(4-methylphenyl)-15-(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]methyl 2-[10,20-bis(4-methylphenyl)-15-(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]acetate is Cc1ccc(-c2c3nc(c(-c4c(F)c(F)c(F)c(F)c4F)c4ccc([nH]4)c(-c4ccc(C)cc4)c4nc(c(COC(=O)Cc5c6nc(c(-c7ccc(C)cc7)c7ccc([nH]7)c(-c7c(F)c(F)c(F)c(F)c7F)c7nc(c(-c8ccc(C)cc8)c8ccc5[nH]8)C=C7)C=C6)c5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of [10,20-bis(4-methylphenyl)-15-(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]methyl 2-[10,20-bis(4-methylphenyl)-15-(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]acetate?
The InChIKey is QOQSOQPAZNAWII-ILVLJYBZSA-N. The full InChI is InChI=1S/C83H52F10N8O2/c1-39-5-13-43(14-6-39)66-53-25-21-49(94-53)47(50-22-26-54(95-50)67(44-15-7-40(2)8-16-44)58-30-34-62(99-58)70(61-33-29-57(66)98-61)72-74(84)78(88)82(92)79(89)75(72)85)37-65(102)103-38-48-51-23-27-55(96-51)68(45-17-9-41(3)10-18-45)59-31-35-63(100-59)71(73-76(86)80(90)83(93)81(91)77(73)87)64-36-32-60(101-64)69(56-28-24-52(48)97-56)46-19-11-42(4)12-20-46/h5-36,94,96,99,101H,37-38H2,1-4H3/b49-47-,50-47-,51-48-,52-48-,66-53-,66-57-,67-54-,67-58-,68-55-,68-59-,69-56-,69-60-,70-61+,70-62+,71-63+,71-64+.
What are the key properties of [10,20-bis(4-methylphenyl)-15-(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]methyl 2-[10,20-bis(4-methylphenyl)-15-(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]acetate?
[10,20-bis(4-methylphenyl)-15-(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]methyl 2-[10,20-bis(4-methylphenyl)-15-(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]acetate has a molecular weight of 1383.36 g/mol, XLogP of 21.54, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [10,20-bis(4-methylphenyl)-15-(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]methyl 2-[10,20-bis(4-methylphenyl)-15-(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]acetate is sourced from PubChem (CID 122390892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).