4-[(E)-2-(5,10,15,20-tetraphenyl-10,23-dihydroporphyrin-2-yl)ethenyl]phthalic acid

C54H36N4O4 — CID 158249467

IUPAC4-[(E)-2-(5,10,15,20-tetraphenyl-10,23-dihydroporphyrin-2-yl)ethenyl]phthalic acid
SMILESO=C(O)c1ccc(/C=C/C2=CC3=NC2=C(c2ccccc2)C2=NC(=C(c4ccccc4)c4ccc([nH]4)C(c4ccccc4)C4=NC(=C3c3ccccc3)C=C4)C=C2)cc1C(=O)O
InChIInChI=1S/C54H36N4O4/c59-53(60)39-24-22-33(31-40(39)54(61)62)21-23-38-32-47-50(36-17-9-3-10-18-36)45-28-27-43(56-45)48(34-13-5-1-6-14-34)41-25-26-42(55-41)49(35-15-7-2-8-16-35)44-29-30-46(57-44)51(52(38)58-47)37-19-11-4-12-20-37/h1-32,48,55H,(H,59,60)(H,61,62)/b23-21+,49-44?,50-45?,52-51?
InChIKeyCTAJFYOUBMNXBI-MVKUDCOJSA-N
MW804.91 g/mol
LogP11.25
Rot. Bonds8

About 4-[(E)-2-(5,10,15,20-tetraphenyl-10,23-dihydroporphyrin-2-yl)ethenyl]phthalic acid

4-[(E)-2-(5,10,15,20-tetraphenyl-10,23-dihydroporphyrin-2-yl)ethenyl]phthalic acid (PubChem CID 158249467) has the molecular formula C54H36N4O4 and a molecular weight of 804.91 g/mol. Its IUPAC name is 4-[(E)-2-(5,10,15,20-tetraphenyl-10,23-dihydroporphyrin-2-yl)ethenyl]phthalic acid.

Molecular Properties

Compound Name4-[(E)-2-(5,10,15,20-tetraphenyl-10,23-dihydroporphyrin-2-yl)ethenyl]phthalic acid
PubChem CID158249467
Molecular FormulaC54H36N4O4
Molecular Weight804.91 g/mol
Exact Mass804.27
IUPAC Name4-[(E)-2-(5,10,15,20-tetraphenyl-10,23-dihydroporphyrin-2-yl)ethenyl]phthalic acid
SMILESO=C(O)c1ccc(/C=C/C2=CC3=NC2=C(c2ccccc2)C2=NC(=C(c4ccccc4)c4ccc([nH]4)C(c4ccccc4)C4=NC(=C3c3ccccc3)C=C4)C=C2)cc1C(=O)O
InChIInChI=1S/C54H36N4O4/c59-53(60)39-24-22-33(31-40(39)54(61)62)21-23-38-32-47-50(36-17-9-3-10-18-36)45-28-27-43(56-45)48(34-13-5-1-6-14-34)41-25-26-42(55-41)49(35-15-7-2-8-16-35)44-29-30-46(57-44)51(52(38)58-47)37-19-11-4-12-20-37/h1-32,48,55H,(H,59,60)(H,61,62)/b23-21+,49-44?,50-45?,52-51?
InChIKeyCTAJFYOUBMNXBI-MVKUDCOJSA-N
XLogP11.25
TPSA127.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.91
LogP ≤ 511.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(5Z,9Z,19Z)-5,10,15,20-tetraphenyl-1,15,22,23-tetrahydroporphyrin
CID 59103322
5,10,15,20,22-pentakis-phenyl-21,23-dihydro-5H-porphyrin
CID 135534838
(5R,10Z,14Z,19Z)-22-methyl-5,10,15,20-tetraphenyl-21,23-dihydro-5H-porphyrin
CID 136806099
(5Z,14Z,19Z)-10,10-dimethyl-5,15,20-triphenyl-21H-porphyrin
CID 136832644
2-[10,15,20-tris(4-methylphenyl)porphyrin-5-yl]benzoic acid
CID 67840169
4-[10,15,20-tris(4-aminophenyl)-5,21,22,23-tetrahydroporphyrin-5-yl]aniline
CID 91082782
(7Z,11Z,16Z)-24-oxo-2,7,12,17-tetraphenyl-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(20),5,7,9,11,13(22),14,16,18-nonaene-5-carbonitrile
CID 136901766
(1Z,12Z,17Z)-2,7,12,17-tetrakis(4-methylphenyl)-4,21,22,23-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3(24),5,8,10,12,14,16(22),17,19-decaene
CID 102191314
(E)-1-(1-methyl-2-pyridinylidene)-3-(5,10,15,20-tetraphenylporphyrin-23-ium-2-yl)prop-2-en-1-ol
CID 137147525
4-(10,15,20-triphenyl-23,24-dihydro-21H-porphyrin-5-ylidene)cyclohexa-2,5-dien-1-one
CID 51353535
N-methyl-4-[(E)-2-[(1Z,4Z,9Z,15Z)-5,10,15,20-tetraphenyl-19,21,23,24-tetrahydroporphyrin-2-yl]ethenyl]benzamide
CID 136642661
copper;2-nitro-5,10,15,20-tetraphenylporphyrin
CID 174636839

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(5,10,15,20-tetraphenyl-10,23-dihydroporphyrin-2-yl)ethenyl]phthalic acid?
The IUPAC name of 4-[(E)-2-(5,10,15,20-tetraphenyl-10,23-dihydroporphyrin-2-yl)ethenyl]phthalic acid (CID 158249467) is 4-[(E)-2-(5,10,15,20-tetraphenyl-10,23-dihydroporphyrin-2-yl)ethenyl]phthalic acid.
What is the SMILES notation for 4-[(E)-2-(5,10,15,20-tetraphenyl-10,23-dihydroporphyrin-2-yl)ethenyl]phthalic acid?
The canonical SMILES for 4-[(E)-2-(5,10,15,20-tetraphenyl-10,23-dihydroporphyrin-2-yl)ethenyl]phthalic acid is O=C(O)c1ccc(/C=C/C2=CC3=NC2=C(c2ccccc2)C2=NC(=C(c4ccccc4)c4ccc([nH]4)C(c4ccccc4)C4=NC(=C3c3ccccc3)C=C4)C=C2)cc1C(=O)O.
What is the InChIKey of 4-[(E)-2-(5,10,15,20-tetraphenyl-10,23-dihydroporphyrin-2-yl)ethenyl]phthalic acid?
The InChIKey is CTAJFYOUBMNXBI-MVKUDCOJSA-N. The full InChI is InChI=1S/C54H36N4O4/c59-53(60)39-24-22-33(31-40(39)54(61)62)21-23-38-32-47-50(36-17-9-3-10-18-36)45-28-27-43(56-45)48(34-13-5-1-6-14-34)41-25-26-42(55-41)49(35-15-7-2-8-16-35)44-29-30-46(57-44)51(52(38)58-47)37-19-11-4-12-20-37/h1-32,48,55H,(H,59,60)(H,61,62)/b23-21+,49-44?,50-45?,52-51?.
What are the key properties of 4-[(E)-2-(5,10,15,20-tetraphenyl-10,23-dihydroporphyrin-2-yl)ethenyl]phthalic acid?
4-[(E)-2-(5,10,15,20-tetraphenyl-10,23-dihydroporphyrin-2-yl)ethenyl]phthalic acid has a molecular weight of 804.91 g/mol, XLogP of 11.25, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(5,10,15,20-tetraphenyl-10,23-dihydroporphyrin-2-yl)ethenyl]phthalic acid is sourced from PubChem (CID 158249467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).