4-[3-(4-carboxyphenyl)-5,10-dihexylporphyrin-2-yl]benzoic acid

C46H44N4O4 — CID 67361588

IUPAC4-[3-(4-carboxyphenyl)-5,10-dihexylporphyrin-2-yl]benzoic acid
SMILESCCCCCC/C1=C2\C=CC(=N2)/C=C2/C=CC(=N2)/C=C2\N=C(C(c3ccc(C(=O)O)cc3)=C2c2ccc(C(=O)O)cc2)/C(CCCCCC)=C2/C=CC1=N2
InChIInChI=1S/C46H44N4O4/c1-3-5-7-9-11-36-38-24-23-34(48-38)27-33-21-22-35(47-33)28-41-42(29-13-17-31(18-14-29)45(51)52)43(30-15-19-32(20-16-30)46(53)54)44(50-41)37(12-10-8-6-4-2)40-26-25-39(36)49-40/h13-28H,3-12H2,1-2H3,(H,51,52)(H,53,54)/b33-27-,34-27-,35-28-,38-36-,39-36-,40-37-,41-28-,44-37-
InChIKeyOKXMFDCCCPXVDB-XURBZXKTSA-N
MW716.88 g/mol
LogP10.71
Rot. Bonds14

About 4-[3-(4-carboxyphenyl)-5,10-dihexylporphyrin-2-yl]benzoic acid

4-[3-(4-carboxyphenyl)-5,10-dihexylporphyrin-2-yl]benzoic acid (PubChem CID 67361588) has the molecular formula C46H44N4O4 and a molecular weight of 716.88 g/mol. Its IUPAC name is 4-[3-(4-carboxyphenyl)-5,10-dihexylporphyrin-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-(4-carboxyphenyl)-5,10-dihexylporphyrin-2-yl]benzoic acid
PubChem CID67361588
Molecular FormulaC46H44N4O4
Molecular Weight716.88 g/mol
Exact Mass716.34
IUPAC Name4-[3-(4-carboxyphenyl)-5,10-dihexylporphyrin-2-yl]benzoic acid
SMILESCCCCCC/C1=C2\C=CC(=N2)/C=C2/C=CC(=N2)/C=C2\N=C(C(c3ccc(C(=O)O)cc3)=C2c2ccc(C(=O)O)cc2)/C(CCCCCC)=C2/C=CC1=N2
InChIInChI=1S/C46H44N4O4/c1-3-5-7-9-11-36-38-24-23-34(48-38)27-33-21-22-35(47-33)28-41-42(29-13-17-31(18-14-29)45(51)52)43(30-15-19-32(20-16-30)46(53)54)44(50-41)37(12-10-8-6-4-2)40-26-25-39(36)49-40/h13-28H,3-12H2,1-2H3,(H,51,52)(H,53,54)/b33-27-,34-27-,35-28-,38-36-,39-36-,40-37-,41-28-,44-37-
InChIKeyOKXMFDCCCPXVDB-XURBZXKTSA-N
XLogP10.71
TPSA124.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.88
LogP ≤ 510.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(4-dodecylphenyl)benzoic acid
CID 3092136
4-(5-octylpyrazin-2-yl)benzoic acid
CID 57270036
benzoic acid;hexan-1-ol
CID 163447913
benzoic acid;hexan-1-ol
CID 175334621
benzoic acid;tridecan-1-ol
CID 67710151
hexadecane;4-hydroxybenzoic acid
CID 66671223
2-(2-dodecylphenyl)porphyrin
CID 174759488
4-[2-(4-pentylphenyl)phenyl]benzoic acid
CID 139608159
4-(4-hexadecyl-3-nitrophenyl)benzoic acid
CID 100937195
benzoic acid;N,N-dioctyloctan-1-amine
CID 68632101
4-(4-butylphenyl)benzoic acid;ethane
CID 144633228
1-methyl-2-undecylindole-6-carboxylic acid
CID 12797266

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-carboxyphenyl)-5,10-dihexylporphyrin-2-yl]benzoic acid?
The IUPAC name of 4-[3-(4-carboxyphenyl)-5,10-dihexylporphyrin-2-yl]benzoic acid (CID 67361588) is 4-[3-(4-carboxyphenyl)-5,10-dihexylporphyrin-2-yl]benzoic acid.
What is the SMILES notation for 4-[3-(4-carboxyphenyl)-5,10-dihexylporphyrin-2-yl]benzoic acid?
The canonical SMILES for 4-[3-(4-carboxyphenyl)-5,10-dihexylporphyrin-2-yl]benzoic acid is CCCCCC/C1=C2\C=CC(=N2)/C=C2/C=CC(=N2)/C=C2\N=C(C(c3ccc(C(=O)O)cc3)=C2c2ccc(C(=O)O)cc2)/C(CCCCCC)=C2/C=CC1=N2.
What is the InChIKey of 4-[3-(4-carboxyphenyl)-5,10-dihexylporphyrin-2-yl]benzoic acid?
The InChIKey is OKXMFDCCCPXVDB-XURBZXKTSA-N. The full InChI is InChI=1S/C46H44N4O4/c1-3-5-7-9-11-36-38-24-23-34(48-38)27-33-21-22-35(47-33)28-41-42(29-13-17-31(18-14-29)45(51)52)43(30-15-19-32(20-16-30)46(53)54)44(50-41)37(12-10-8-6-4-2)40-26-25-39(36)49-40/h13-28H,3-12H2,1-2H3,(H,51,52)(H,53,54)/b33-27-,34-27-,35-28-,38-36-,39-36-,40-37-,41-28-,44-37-.
What are the key properties of 4-[3-(4-carboxyphenyl)-5,10-dihexylporphyrin-2-yl]benzoic acid?
4-[3-(4-carboxyphenyl)-5,10-dihexylporphyrin-2-yl]benzoic acid has a molecular weight of 716.88 g/mol, XLogP of 10.71, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-carboxyphenyl)-5,10-dihexylporphyrin-2-yl]benzoic acid is sourced from PubChem (CID 67361588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).