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

C52H28F10N4O8 — CID 138115791

IUPACdimethyl 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
SMILESCOC(=O)c1ccc(-c2c3nc(c(-c4c(F)c(F)c(F)c(F)c4F)c4ccc([nH]4)c(-c4ccc(C(=O)OC)c(C(=O)OC)c4)c4nc(c(-c5c(F)c(F)c(F)c(F)c5F)c5ccc2[nH]5)C=C4)C=C3)cc1C(=O)OC
InChIInChI=1S/C52H28F10N4O8/c1-71-49(67)21-7-5-19(17-23(21)51(69)73-3)33-25-9-13-29(63-25)35(37-39(53)43(57)47(61)44(58)40(37)54)31-15-11-27(65-31)34(20-6-8-22(50(68)72-2)24(18-20)52(70)74-4)28-12-16-32(66-28)36(30-14-10-26(33)64-30)38-41(55)45(59)48(62)46(60)42(38)56/h5-18,63,66H,1-4H3/b33-25-,33-26-,34-27-,34-28-,35-29+,35-31+,36-30+,36-32+
InChIKeyJHLXSQGSFNTOHA-YVBDPAHPSA-N
MW1026.80 g/mol
LogP11.86
Rot. Bonds8

About 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

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 (PubChem CID 138115791) has the molecular formula C52H28F10N4O8 and a molecular weight of 1026.80 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namedimethyl 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
PubChem CID138115791
Molecular FormulaC52H28F10N4O8
Molecular Weight1026.80 g/mol
Exact Mass1026.17
IUPAC Namedimethyl 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
SMILESCOC(=O)c1ccc(-c2c3nc(c(-c4c(F)c(F)c(F)c(F)c4F)c4ccc([nH]4)c(-c4ccc(C(=O)OC)c(C(=O)OC)c4)c4nc(c(-c5c(F)c(F)c(F)c(F)c5F)c5ccc2[nH]5)C=C4)C=C3)cc1C(=O)OC
InChIInChI=1S/C52H28F10N4O8/c1-71-49(67)21-7-5-19(17-23(21)51(69)73-3)33-25-9-13-29(63-25)35(37-39(53)43(57)47(61)44(58)40(37)54)31-15-11-27(65-31)34(20-6-8-22(50(68)72-2)24(18-20)52(70)74-4)28-12-16-32(66-28)36(30-14-10-26(33)64-30)38-41(55)45(59)48(62)46(60)42(38)56/h5-18,63,66H,1-4H3/b33-25-,33-26-,34-27-,34-28-,35-29+,35-31+,36-30+,36-32+
InChIKeyJHLXSQGSFNTOHA-YVBDPAHPSA-N
XLogP11.86
TPSA162.56 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001026.80
LogP ≤ 511.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[15-(4-aminophenyl)-10,20-bis(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]benzoate
CID 136726294
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
dimethyl 2,7,12,17-tetraphenyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1(25),2,4,6,8(27),9,11,13,15,17,19,21,23-tridecaene-21,22-dicarboxylate
CID 135443521
5,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin;hydrochloride
CID 172772956
2,7,12-tris(2,3,4,5,6-pentafluorophenyl)-16,17,18-triazatetracyclo[11.2.1.13,6.18,11]octadeca-1(16),2,4,6,8,10,12,14-octaene
CID 102382676
iron(2+);5,10,15,20-tetrakis(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin;dichloride
CID 175795325
methyl 4-(10,15,20-triphenyl-21,22-dihydroporphyrin-5-yl)benzoate
CID 171991341
15-[10,15-bis(2,3,4,5,6-pentafluorophenyl)-23,24-dihydro-22H-corrin-5-yl]-5,10-bis(2,3,4,5,6-pentafluorophenyl)-22,23-dihydro-21H-corrin
CID 137265355
5,10,15-tris(1-methylpyridin-1-ium-4-yl)-20-(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin
CID 135482049
4-[5,15-bis(2,3,4,5,6-pentafluorophenyl)-22,24-dihydro-21H-corrin-10-yl]aniline
CID 102436825
4-[2-[4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]benzamide
CID 137275788
methyl N-[6-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(3-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]anilino]hexyl]carbamate
CID 137181417

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1ccc(-c2c3nc(c(-c4c(F)c(F)c(F)c(F)c4F)c4ccc([nH]4)c(-c4ccc(C(=O)OC)c(C(=O)OC)c4)c4nc(c(-c5c(F)c(F)c(F)c(F)c5F)c5ccc2[nH]5)C=C4)C=C3)cc1C(=O)OC.
What is the InChIKey of 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?
The InChIKey is JHLXSQGSFNTOHA-YVBDPAHPSA-N. The full InChI is InChI=1S/C52H28F10N4O8/c1-71-49(67)21-7-5-19(17-23(21)51(69)73-3)33-25-9-13-29(63-25)35(37-39(53)43(57)47(61)44(58)40(37)54)31-15-11-27(65-31)34(20-6-8-22(50(68)72-2)24(18-20)52(70)74-4)28-12-16-32(66-28)36(30-14-10-26(33)64-30)38-41(55)45(59)48(62)46(60)42(38)56/h5-18,63,66H,1-4H3/b33-25-,33-26-,34-27-,34-28-,35-29+,35-31+,36-30+,36-32+.
What are the key properties of 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?
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 has a molecular weight of 1026.80 g/mol, XLogP of 11.86, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 138115791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).