2-[10,15,20-tris(3-carboxyfuran-2-yl)-21,23-dihydroporphyrin-5-yl]furan-3-carboxylic acid

C40H22N4O12 — CID 135697201

IUPAC2-[10,15,20-tris(3-carboxyfuran-2-yl)-21,23-dihydroporphyrin-5-yl]furan-3-carboxylic acid
SMILESO=C(O)c1ccoc1-c1c2nc(c(-c3occc3C(=O)O)c3ccc([nH]3)c(-c3occc3C(=O)O)c3nc(c(-c4occc4C(=O)O)c4ccc1[nH]4)C=C3)C=C2
InChIInChI=1S/C40H22N4O12/c45-37(46)17-9-13-53-33(17)29-21-1-2-22(41-21)30(34-18(38(47)48)10-14-54-34)24-5-6-26(43-24)32(36-20(40(51)52)12-16-56-36)28-8-7-27(44-28)31(25-4-3-23(29)42-25)35-19(39(49)50)11-15-55-35/h1-16,41,44H,(H,45,46)(H,47,48)(H,49,50)(H,51,52)/b29-21+,29-23+,30-22+,30-24+,31-25+,31-27+,32-26+,32-28+
InChIKeyGLOLKEZDVVTMQY-ZSMLRSKPSA-N
MW750.63 g/mol
LogP8.49
Rot. Bonds8

About 2-[10,15,20-tris(3-carboxyfuran-2-yl)-21,23-dihydroporphyrin-5-yl]furan-3-carboxylic acid

2-[10,15,20-tris(3-carboxyfuran-2-yl)-21,23-dihydroporphyrin-5-yl]furan-3-carboxylic acid (PubChem CID 135697201) has the molecular formula C40H22N4O12 and a molecular weight of 750.63 g/mol. Its IUPAC name is 2-[10,15,20-tris(3-carboxyfuran-2-yl)-21,23-dihydroporphyrin-5-yl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-[10,15,20-tris(3-carboxyfuran-2-yl)-21,23-dihydroporphyrin-5-yl]furan-3-carboxylic acid
PubChem CID135697201
Molecular FormulaC40H22N4O12
Molecular Weight750.63 g/mol
Exact Mass750.12
IUPAC Name2-[10,15,20-tris(3-carboxyfuran-2-yl)-21,23-dihydroporphyrin-5-yl]furan-3-carboxylic acid
SMILESO=C(O)c1ccoc1-c1c2nc(c(-c3occc3C(=O)O)c3ccc([nH]3)c(-c3occc3C(=O)O)c3nc(c(-c4occc4C(=O)O)c4ccc1[nH]4)C=C3)C=C2
InChIInChI=1S/C40H22N4O12/c45-37(46)17-9-13-53-33(17)29-21-1-2-22(41-21)30(34-18(38(47)48)10-14-54-34)24-5-6-26(43-24)32(36-20(40(51)52)12-16-56-36)28-8-7-27(44-28)31(25-4-3-23(29)42-25)35-19(39(49)50)11-15-55-35/h1-16,41,44H,(H,45,46)(H,47,48)(H,49,50)(H,51,52)/b29-21+,29-23+,30-22+,30-24+,31-25+,31-27+,32-26+,32-28+
InChIKeyGLOLKEZDVVTMQY-ZSMLRSKPSA-N
XLogP8.49
TPSA259.12 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500750.63
LogP ≤ 58.49
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[10,15,20-tris(2,6-dicarboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzene-1,3-dicarboxylic acid
CID 87763868
nickel;2-[10,15,20-tris(2-carboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 158282965
titanium;2-[10,15,20-tris(2-carboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 157132426
5,10,15,20-tetrakis(4-methylphenyl)-21,23-dihydroporphyrin-2-carboxylic acid
CID 136824556
4-[15-(4-carboxyphenyl)-10,20-dihydroxy-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 178065964
2-[[2-[10,15,20-tris[1-[(2-carboxyphenyl)methyl]pyridin-1-ium-2-yl]-21,23-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]methyl]benzoic acid
CID 58584368
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
2-[10-(2-carboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 175941388
2-(7-methyl-1H-indol-2-yl)furan-3-carboxylic acid
CID 82387630
copper(1+);4-[10,15,20-tris(4-carboxyphenyl)-21H-porphyrin-23-id-5-yl]benzoic acid
CID 91866398
4-[2,3,5,6-tetrafluoro-4-[10,15,20-tris(2,3,4,5,6-pentafluorophenyl)-21,23-dihydroporphyrin-5-yl]phenyl]sulfanylbenzoic acid
CID 136711145
2-(5-formyl-1H-imidazol-4-yl)furan-3-carboxylic acid
CID 143555638

Frequently Asked Questions

What is the IUPAC name of 2-[10,15,20-tris(3-carboxyfuran-2-yl)-21,23-dihydroporphyrin-5-yl]furan-3-carboxylic acid?
The IUPAC name of 2-[10,15,20-tris(3-carboxyfuran-2-yl)-21,23-dihydroporphyrin-5-yl]furan-3-carboxylic acid (CID 135697201) is 2-[10,15,20-tris(3-carboxyfuran-2-yl)-21,23-dihydroporphyrin-5-yl]furan-3-carboxylic acid.
What is the SMILES notation for 2-[10,15,20-tris(3-carboxyfuran-2-yl)-21,23-dihydroporphyrin-5-yl]furan-3-carboxylic acid?
The canonical SMILES for 2-[10,15,20-tris(3-carboxyfuran-2-yl)-21,23-dihydroporphyrin-5-yl]furan-3-carboxylic acid is O=C(O)c1ccoc1-c1c2nc(c(-c3occc3C(=O)O)c3ccc([nH]3)c(-c3occc3C(=O)O)c3nc(c(-c4occc4C(=O)O)c4ccc1[nH]4)C=C3)C=C2.
What is the InChIKey of 2-[10,15,20-tris(3-carboxyfuran-2-yl)-21,23-dihydroporphyrin-5-yl]furan-3-carboxylic acid?
The InChIKey is GLOLKEZDVVTMQY-ZSMLRSKPSA-N. The full InChI is InChI=1S/C40H22N4O12/c45-37(46)17-9-13-53-33(17)29-21-1-2-22(41-21)30(34-18(38(47)48)10-14-54-34)24-5-6-26(43-24)32(36-20(40(51)52)12-16-56-36)28-8-7-27(44-28)31(25-4-3-23(29)42-25)35-19(39(49)50)11-15-55-35/h1-16,41,44H,(H,45,46)(H,47,48)(H,49,50)(H,51,52)/b29-21+,29-23+,30-22+,30-24+,31-25+,31-27+,32-26+,32-28+.
What are the key properties of 2-[10,15,20-tris(3-carboxyfuran-2-yl)-21,23-dihydroporphyrin-5-yl]furan-3-carboxylic acid?
2-[10,15,20-tris(3-carboxyfuran-2-yl)-21,23-dihydroporphyrin-5-yl]furan-3-carboxylic acid has a molecular weight of 750.63 g/mol, XLogP of 8.49, 8 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[10,15,20-tris(3-carboxyfuran-2-yl)-21,23-dihydroporphyrin-5-yl]furan-3-carboxylic acid is sourced from PubChem (CID 135697201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).