2-[10,15,20-tris(2,6-dicarboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzene-1,3-dicarboxylic acid

C52H30N4O16 — CID 87763868

IUPAC2-[10,15,20-tris(2,6-dicarboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cccc(C(=O)O)c1-c1c2nc(c(-c3c(C(=O)O)cccc3C(=O)O)c3ccc([nH]3)c(-c3c(C(=O)O)cccc3C(=O)O)c3nc(c(-c4c(C(=O)O)cccc4C(=O)O)c4ccc1[nH]4)C=C3)C=C2
InChIInChI=1S/C52H30N4O16/c57-45(58)21-5-1-6-22(46(59)60)37(21)41-29-13-15-31(53-29)42(38-23(47(61)62)7-2-8-24(38)48(63)64)33-17-19-35(55-33)44(40-27(51(69)70)11-4-12-28(40)52(71)72)36-20-18-34(56-36)43(32-16-14-30(41)54-32)39-25(49(65)66)9-3-10-26(39)50(67)68/h1-20,53,56H,(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H,71,72)/b41-29+,41-30+,42-31+,42-33+,43-32+,43-34+,44-35+,44-36+
InChIKeyJHOWODDQSARORH-DSIMAETFSA-N
MW966.82 g/mol
LogP8.91
Rot. Bonds12

About 2-[10,15,20-tris(2,6-dicarboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzene-1,3-dicarboxylic acid

2-[10,15,20-tris(2,6-dicarboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzene-1,3-dicarboxylic acid (PubChem CID 87763868) has the molecular formula C52H30N4O16 and a molecular weight of 966.82 g/mol. Its IUPAC name is 2-[10,15,20-tris(2,6-dicarboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name2-[10,15,20-tris(2,6-dicarboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzene-1,3-dicarboxylic acid
PubChem CID87763868
Molecular FormulaC52H30N4O16
Molecular Weight966.82 g/mol
Exact Mass966.17
IUPAC Name2-[10,15,20-tris(2,6-dicarboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cccc(C(=O)O)c1-c1c2nc(c(-c3c(C(=O)O)cccc3C(=O)O)c3ccc([nH]3)c(-c3c(C(=O)O)cccc3C(=O)O)c3nc(c(-c4c(C(=O)O)cccc4C(=O)O)c4ccc1[nH]4)C=C3)C=C2
InChIInChI=1S/C52H30N4O16/c57-45(58)21-5-1-6-22(46(59)60)37(21)41-29-13-15-31(53-29)42(38-23(47(61)62)7-2-8-24(38)48(63)64)33-17-19-35(55-33)44(40-27(51(69)70)11-4-12-28(40)52(71)72)36-20-18-34(56-36)43(32-16-14-30(41)54-32)39-25(49(65)66)9-3-10-26(39)50(67)68/h1-20,53,56H,(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H,71,72)/b41-29+,41-30+,42-31+,42-33+,43-32+,43-34+,44-35+,44-36+
InChIKeyJHOWODDQSARORH-DSIMAETFSA-N
XLogP8.91
TPSA355.76 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500966.82
LogP ≤ 58.91
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

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Related Compounds

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
2-[10,15,20-tris(3-carboxyfuran-2-yl)-21,23-dihydroporphyrin-5-yl]furan-3-carboxylic acid
CID 135697201
5-[10,15,20-tris(3,5-dicarboxyphenyl)-21,24-dihydroporphyrin-5-yl]benzene-1,3-dicarboxylic acid
CID 170920505
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-[10-(2-carboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 175941388
4-(5,15-diphenyl-22,23-dihydro-21H-corrin-10-yl)benzoic acid
CID 136902021
5,10,15,20-tetrakis(4-methylphenyl)-21,23-dihydroporphyrin-2-carboxylic acid
CID 136824556
ruthenium(2+);5,10,15,20-tetrakis(2,6-dichlorophenyl)-21,23-dihydroporphyrin;dichloride
CID 135487438
CID 175208777
CID 175208777
copper 5,10,15,20-tetraphenyl-21,22-dihydroporphyrin
CID 57348333
4-[15-(4-carboxyphenyl)-10,20-dihydroxy-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 178065964

Frequently Asked Questions

What is the IUPAC name of 2-[10,15,20-tris(2,6-dicarboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 2-[10,15,20-tris(2,6-dicarboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzene-1,3-dicarboxylic acid (CID 87763868) is 2-[10,15,20-tris(2,6-dicarboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 2-[10,15,20-tris(2,6-dicarboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 2-[10,15,20-tris(2,6-dicarboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzene-1,3-dicarboxylic acid is O=C(O)c1cccc(C(=O)O)c1-c1c2nc(c(-c3c(C(=O)O)cccc3C(=O)O)c3ccc([nH]3)c(-c3c(C(=O)O)cccc3C(=O)O)c3nc(c(-c4c(C(=O)O)cccc4C(=O)O)c4ccc1[nH]4)C=C3)C=C2.
What is the InChIKey of 2-[10,15,20-tris(2,6-dicarboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzene-1,3-dicarboxylic acid?
The InChIKey is JHOWODDQSARORH-DSIMAETFSA-N. The full InChI is InChI=1S/C52H30N4O16/c57-45(58)21-5-1-6-22(46(59)60)37(21)41-29-13-15-31(53-29)42(38-23(47(61)62)7-2-8-24(38)48(63)64)33-17-19-35(55-33)44(40-27(51(69)70)11-4-12-28(40)52(71)72)36-20-18-34(56-36)43(32-16-14-30(41)54-32)39-25(49(65)66)9-3-10-26(39)50(67)68/h1-20,53,56H,(H,57,58)(H,59,60)(H,61,62)(H,63,64)(H,65,66)(H,67,68)(H,69,70)(H,71,72)/b41-29+,41-30+,42-31+,42-33+,43-32+,43-34+,44-35+,44-36+.
What are the key properties of 2-[10,15,20-tris(2,6-dicarboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzene-1,3-dicarboxylic acid?
2-[10,15,20-tris(2,6-dicarboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzene-1,3-dicarboxylic acid has a molecular weight of 966.82 g/mol, XLogP of 8.91, 12 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[10,15,20-tris(2,6-dicarboxyphenyl)-21,23-dihydroporphyrin-5-yl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 87763868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).