bis(2,12-dioctyl-21,22-dihydroporphyrin);phthalic acid

C80H98N8O4 — CID 174943279

IUPACbis(2,12-dioctyl-21,22-dihydroporphyrin);phthalic acid
SMILESCCCCCCCCC1=Cc2cc3nc(cc4[nH]c(cc4CCCCCCCC)cc4ccc(cc1n2)[nH]4)C=C3.CCCCCCCCC1=Cc2cc3nc(cc4[nH]c(cc4CCCCCCCC)cc4ccc(cc1n2)[nH]4)C=C3.O=C(O)c1ccccc1C(=O)O
InChIInChI=1S/2C36H46N4.C8H6O4/c2*1-3-5-7-9-11-13-15-27-21-33-23-29-18-20-32(38-29)26-36-28(16-14-12-10-8-6-4-2)22-34(40-36)24-30-17-19-31(37-30)25-35(27)39-33;9-7(10)5-3-1-2-4-6(5)8(11)12/h2*17-26,37,40H,3-16H2,1-2H3;1-4H,(H,9,10)(H,11,12)/b2*29-23-,30-24-,31-25-,32-26-,33-23-,34-24-,35-25-,36-26-;
InChIKeyOGPOSPHWIQQMQY-OYNLZAOOSA-N
MW1235.72 g/mol
LogP22.44
Rot. Bonds30

About bis(2,12-dioctyl-21,22-dihydroporphyrin);phthalic acid

bis(2,12-dioctyl-21,22-dihydroporphyrin);phthalic acid (PubChem CID 174943279) has the molecular formula C80H98N8O4 and a molecular weight of 1235.72 g/mol. Its IUPAC name is bis(2,12-dioctyl-21,22-dihydroporphyrin);phthalic acid.

Molecular Properties

Compound Namebis(2,12-dioctyl-21,22-dihydroporphyrin);phthalic acid
PubChem CID174943279
Molecular FormulaC80H98N8O4
Molecular Weight1235.72 g/mol
Exact Mass1234.77
IUPAC Namebis(2,12-dioctyl-21,22-dihydroporphyrin);phthalic acid
SMILESCCCCCCCCC1=Cc2cc3nc(cc4[nH]c(cc4CCCCCCCC)cc4ccc(cc1n2)[nH]4)C=C3.CCCCCCCCC1=Cc2cc3nc(cc4[nH]c(cc4CCCCCCCC)cc4ccc(cc1n2)[nH]4)C=C3.O=C(O)c1ccccc1C(=O)O
InChIInChI=1S/2C36H46N4.C8H6O4/c2*1-3-5-7-9-11-13-15-27-21-33-23-29-18-20-32(38-29)26-36-28(16-14-12-10-8-6-4-2)22-34(40-36)24-30-17-19-31(37-30)25-35(27)39-33;9-7(10)5-3-1-2-4-6(5)8(11)12/h2*17-26,37,40H,3-16H2,1-2H3;1-4H,(H,9,10)(H,11,12)/b2*29-23-,30-24-,31-25-,32-26-,33-23-,34-24-,35-25-,36-26-;
InChIKeyOGPOSPHWIQQMQY-OYNLZAOOSA-N
XLogP22.44
TPSA189.32 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds30
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001235.72
LogP ≤ 522.44
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze bis(2,12-dioctyl-21,22-dihydroporphyrin);phthalic acid 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

2-undecyl-21,22-dihydroporphyrin
CID 70152692
copper;2-(21,22-dihydroporphyrin-2-yl)benzoic acid
CID 175295592
2-ethyl-21,22-dihydroporphyrin;nickel
CID 174658544
2-(3-tetradecyl-2-pyridinyl)-21,22-dihydroporphyrin
CID 23024643
21,22-dihydroporphyrin;1-(2-hydrazinylhydrazinyl)decane;pyridine-2,3-dicarboxylic acid
CID 174858626
2-(21,22-dihydroporphyrin-2-ylmethyl)phenol
CID 174575023
decane;phthalic acid
CID 158763790
7-(5-hexylfuran-2-yl)-21,23-dihydroporphyrin
CID 175559257
azane;2-octylbenzoic acid
CID 70171834
CID 159889030
CID 159889030
21,22-dihydroporphyrin;4-naphthalen-1-ylbutanoic acid
CID 174843793
2-(5-hexylthiophen-2-yl)-21,22-dihydroporphyrin
CID 160943824

Frequently Asked Questions

What is the IUPAC name of bis(2,12-dioctyl-21,22-dihydroporphyrin);phthalic acid?
The IUPAC name of bis(2,12-dioctyl-21,22-dihydroporphyrin);phthalic acid (CID 174943279) is bis(2,12-dioctyl-21,22-dihydroporphyrin);phthalic acid.
What is the SMILES notation for bis(2,12-dioctyl-21,22-dihydroporphyrin);phthalic acid?
The canonical SMILES for bis(2,12-dioctyl-21,22-dihydroporphyrin);phthalic acid is CCCCCCCCC1=Cc2cc3nc(cc4[nH]c(cc4CCCCCCCC)cc4ccc(cc1n2)[nH]4)C=C3.CCCCCCCCC1=Cc2cc3nc(cc4[nH]c(cc4CCCCCCCC)cc4ccc(cc1n2)[nH]4)C=C3.O=C(O)c1ccccc1C(=O)O.
What is the InChIKey of bis(2,12-dioctyl-21,22-dihydroporphyrin);phthalic acid?
The InChIKey is OGPOSPHWIQQMQY-OYNLZAOOSA-N. The full InChI is InChI=1S/2C36H46N4.C8H6O4/c2*1-3-5-7-9-11-13-15-27-21-33-23-29-18-20-32(38-29)26-36-28(16-14-12-10-8-6-4-2)22-34(40-36)24-30-17-19-31(37-30)25-35(27)39-33;9-7(10)5-3-1-2-4-6(5)8(11)12/h2*17-26,37,40H,3-16H2,1-2H3;1-4H,(H,9,10)(H,11,12)/b2*29-23-,30-24-,31-25-,32-26-,33-23-,34-24-,35-25-,36-26-;.
What are the key properties of bis(2,12-dioctyl-21,22-dihydroporphyrin);phthalic acid?
bis(2,12-dioctyl-21,22-dihydroporphyrin);phthalic acid has a molecular weight of 1235.72 g/mol, XLogP of 22.44, 30 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,12-dioctyl-21,22-dihydroporphyrin);phthalic acid is sourced from PubChem (CID 174943279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).