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

C46H23F10N5O2 — CID 136726294

IUPACmethyl 4-[15-(4-aminophenyl)-10,20-bis(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]benzoate
SMILESCOC(=O)c1ccc(-c2c3nc(c(-c4c(F)c(F)c(F)c(F)c4F)c4ccc([nH]4)c(-c4ccc(N)cc4)c4nc(c(-c5c(F)c(F)c(F)c(F)c5F)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C46H23F10N5O2/c1-63-46(62)20-4-2-18(3-5-20)30-22-10-14-26(58-22)32(34-36(47)40(51)44(55)41(52)37(34)48)28-16-12-24(60-28)31(19-6-8-21(57)9-7-19)25-13-17-29(61-25)33(27-15-11-23(30)59-27)35-38(49)42(53)45(56)43(54)39(35)50/h2-17,58,61H,57H2,1H3/b30-22-,30-23-,31-24-,31-25-,32-26+,32-28+,33-27+,33-29+
InChIKeyJXHNSQDLEJGJDI-XOLXSKNWSA-N
MW867.70 g/mol
LogP12.08
Rot. Bonds5

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

methyl 4-[15-(4-aminophenyl)-10,20-bis(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]benzoate (PubChem CID 136726294) has the molecular formula C46H23F10N5O2 and a molecular weight of 867.70 g/mol. Its IUPAC name is methyl 4-[15-(4-aminophenyl)-10,20-bis(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[15-(4-aminophenyl)-10,20-bis(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]benzoate
PubChem CID136726294
Molecular FormulaC46H23F10N5O2
Molecular Weight867.70 g/mol
Exact Mass867.17
IUPAC Namemethyl 4-[15-(4-aminophenyl)-10,20-bis(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]benzoate
SMILESCOC(=O)c1ccc(-c2c3nc(c(-c4c(F)c(F)c(F)c(F)c4F)c4ccc([nH]4)c(-c4ccc(N)cc4)c4nc(c(-c5c(F)c(F)c(F)c(F)c5F)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C46H23F10N5O2/c1-63-46(62)20-4-2-18(3-5-20)30-22-10-14-26(58-22)32(34-36(47)40(51)44(55)41(52)37(34)48)28-16-12-24(60-28)31(19-6-8-21(57)9-7-19)25-13-17-29(61-25)33(27-15-11-23(30)59-27)35-38(49)42(53)45(56)43(54)39(35)50/h2-17,58,61H,57H2,1H3/b30-22-,30-23-,31-24-,31-25-,32-26+,32-28+,33-27+,33-29+
InChIKeyJXHNSQDLEJGJDI-XOLXSKNWSA-N
XLogP12.08
TPSA109.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.70
LogP ≤ 512.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,24-dihydro-21H-corrin-10-yl]aniline
CID 102436825
ethyl 4-[10,15,20-tris(4-aminophenyl)-21,23-dihydroporphyrin-5-yl]benzoate
CID 136801785
methyl 4-(10,15,20-triphenyl-21,22-dihydroporphyrin-5-yl)benzoate
CID 171991341
dimethyl 4-[15-[3,4-bis(methoxycarbonyl)phenyl]-10,20-bis(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]benzene-1,2-dicarboxylate
CID 138115791
5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-20-[4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]-21,23-dihydroporphyrin
CID 100930941
methyl 4-[10,20-diethynyl-15-(4-methoxycarbonylphenyl)-21,23-dihydroporphyrin-5-yl]benzoate
CID 177459677
4-[2-[4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]benzamide
CID 137275788
2-methoxyethyl 4-[10,15,20-tris[4-(2-methoxyethoxycarbonyl)phenyl]-21,23-dihydroporphyrin-5-yl]benzoate
CID 162769066
methyl 4-[15-(4-iodophenyl)-10,20-bis(trifluoromethyl)-21,23-dihydroporphyrin-5-yl]benzoate
CID 135427018
5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin
CID 135482049
methyl 4-[[4-(10,15,20-tripyridin-4-yl-21,23-dihydroporphyrin-5-yl)phenyl]diazenyl]benzoate
CID 135545256
nickel;4-[10,15,20-tris(4-aminophenyl)-21,23-dihydroporphyrin-5-yl]aniline
CID 174749730

Frequently Asked Questions

What is the IUPAC name of methyl 4-[15-(4-aminophenyl)-10,20-bis(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]benzoate?
The IUPAC name of methyl 4-[15-(4-aminophenyl)-10,20-bis(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]benzoate (CID 136726294) is methyl 4-[15-(4-aminophenyl)-10,20-bis(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]benzoate.
What is the SMILES notation for methyl 4-[15-(4-aminophenyl)-10,20-bis(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]benzoate?
The canonical SMILES for methyl 4-[15-(4-aminophenyl)-10,20-bis(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]benzoate is COC(=O)c1ccc(-c2c3nc(c(-c4c(F)c(F)c(F)c(F)c4F)c4ccc([nH]4)c(-c4ccc(N)cc4)c4nc(c(-c5c(F)c(F)c(F)c(F)c5F)c5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of methyl 4-[15-(4-aminophenyl)-10,20-bis(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]benzoate?
The InChIKey is JXHNSQDLEJGJDI-XOLXSKNWSA-N. The full InChI is InChI=1S/C46H23F10N5O2/c1-63-46(62)20-4-2-18(3-5-20)30-22-10-14-26(58-22)32(34-36(47)40(51)44(55)41(52)37(34)48)28-16-12-24(60-28)31(19-6-8-21(57)9-7-19)25-13-17-29(61-25)33(27-15-11-23(30)59-27)35-38(49)42(53)45(56)43(54)39(35)50/h2-17,58,61H,57H2,1H3/b30-22-,30-23-,31-24-,31-25-,32-26+,32-28+,33-27+,33-29+.
What are the key properties of methyl 4-[15-(4-aminophenyl)-10,20-bis(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]benzoate?
methyl 4-[15-(4-aminophenyl)-10,20-bis(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]benzoate has a molecular weight of 867.70 g/mol, XLogP of 12.08, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[15-(4-aminophenyl)-10,20-bis(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]benzoate is sourced from PubChem (CID 136726294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).