4-[2-[10-(2-ethylhexyl)-20-heptan-3-yl-15-[2-(4-methylphenyl)ethynyl]-21,24-dihydroporphyrin-5-yl]ethynyl]-N,N-dihexylaniline

C64H79N5 — CID 159695474

IUPAC4-[2-[10-(2-ethylhexyl)-20-heptan-3-yl-15-[2-(4-methylphenyl)ethynyl]-21,24-dihydroporphyrin-5-yl]ethynyl]-N,N-dihexylaniline
SMILESCCCCCCN(CCCCCC)c1ccc(C#Cc2c3nc(c(CC(CC)CCCC)c4nc(c(C#Cc5ccc(C)cc5)c5ccc([nH]5)c(C(CC)CCCC)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C64H79N5/c1-8-14-18-20-44-69(45-21-19-15-9-2)52-32-28-50(29-33-52)31-35-54-57-37-39-61(66-57)55(46-48(12-5)22-16-10-3)60-38-36-56(65-60)53(34-30-49-26-24-47(7)25-27-49)58-40-42-62(67-58)64(51(13-6)23-17-11-4)63-43-41-59(54)68-63/h24-29,32-33,36-43,48,51,67-68H,8-23,44-46H2,1-7H3/b56-53-,57-54-,58-53-,59-54-,60-55-,61-55-,64-62-,64-63-
InChIKeyISSUAYCCLOQUPS-MJCSSBJGSA-N
MW918.37 g/mol
LogP17.17
Rot. Bonds22

About 4-[2-[10-(2-ethylhexyl)-20-heptan-3-yl-15-[2-(4-methylphenyl)ethynyl]-21,24-dihydroporphyrin-5-yl]ethynyl]-N,N-dihexylaniline

4-[2-[10-(2-ethylhexyl)-20-heptan-3-yl-15-[2-(4-methylphenyl)ethynyl]-21,24-dihydroporphyrin-5-yl]ethynyl]-N,N-dihexylaniline (PubChem CID 159695474) has the molecular formula C64H79N5 and a molecular weight of 918.37 g/mol. Its IUPAC name is 4-[2-[10-(2-ethylhexyl)-20-heptan-3-yl-15-[2-(4-methylphenyl)ethynyl]-21,24-dihydroporphyrin-5-yl]ethynyl]-N,N-dihexylaniline.

Molecular Properties

Compound Name4-[2-[10-(2-ethylhexyl)-20-heptan-3-yl-15-[2-(4-methylphenyl)ethynyl]-21,24-dihydroporphyrin-5-yl]ethynyl]-N,N-dihexylaniline
PubChem CID159695474
Molecular FormulaC64H79N5
Molecular Weight918.37 g/mol
Exact Mass917.63
IUPAC Name4-[2-[10-(2-ethylhexyl)-20-heptan-3-yl-15-[2-(4-methylphenyl)ethynyl]-21,24-dihydroporphyrin-5-yl]ethynyl]-N,N-dihexylaniline
SMILESCCCCCCN(CCCCCC)c1ccc(C#Cc2c3nc(c(CC(CC)CCCC)c4nc(c(C#Cc5ccc(C)cc5)c5ccc([nH]5)c(C(CC)CCCC)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C64H79N5/c1-8-14-18-20-44-69(45-21-19-15-9-2)52-32-28-50(29-33-52)31-35-54-57-37-39-61(66-57)55(46-48(12-5)22-16-10-3)60-38-36-56(65-60)53(34-30-49-26-24-47(7)25-27-49)58-40-42-62(67-58)64(51(13-6)23-17-11-4)63-43-41-59(54)68-63/h24-29,32-33,36-43,48,51,67-68H,8-23,44-46H2,1-7H3/b56-53-,57-54-,58-53-,59-54-,60-55-,61-55-,64-62-,64-63-
InChIKeyISSUAYCCLOQUPS-MJCSSBJGSA-N
XLogP17.17
TPSA60.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds22
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500918.37
LogP ≤ 517.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[2-[10-(2-ethylhexyl)-20-heptan-3-yl-15-[2-(4-methylphenyl)ethynyl]-21,24-dihydroporphyrin-5-yl]ethynyl]-N,N-dihexylaniline with MolForge

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Related Compounds

4-methyl-N-(4-methylphenyl)-N-[4-[2-[10,15,20-tris[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethynyl]-21,23-dihydroporphyrin-5-yl]ethynyl]phenyl]aniline
CID 101412411
4-[2-[4-(dihexylamino)phenyl]ethynyl]-N,N-dihexylaniline
CID 102578786
ethyl 4-[2-[15-[2-[4-(didodecylamino)phenyl]ethynyl]-10,20-diphenyl-23,24-dihydroporphyrin-5-yl]ethynyl]benzoate
CID 101169681
N,N-didodecyl-4-[2-[15-[2-(4-nitrophenyl)ethynyl]-10,20-diphenyl-21,22-dihydroporphyrin-5-yl]ethynyl]aniline
CID 101169682
10,15,20-tripentyl-5-[4-[2-[4-(10,15,20-tripentyl-21,22-dihydroporphyrin-5-yl)phenyl]ethynyl]phenyl]-21,22-dihydroporphyrin
CID 11194197
N,N-diheptyl-4-methylaniline
CID 20558578
3-[2-[10,20-bis(2,6-dioctoxyphenyl)-15-[2-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]ethynyl]-21,23-dihydroporphyrin-5-yl]ethynyl]benzoic acid
CID 137019155
ethane;4-methyl-N,N-dipentylaniline
CID 144729542
4-[2-[10,20-bis(3,5-dimethylphenyl)-15-(4-hexyl-N-(4-hexylphenyl)anilino)-21,23-dihydroporphyrin-5-yl]ethynyl]benzoic acid
CID 137274549
2-[10,20-dipentyl-15-[2-tri(propan-2-yl)silylethynyl]-21,22-dihydroporphyrin-5-yl]ethynyl-tri(propan-2-yl)silane
CID 162097360
N,N-dioctyl-4-[(E)-2-[4-[2-[2,4,5-tris[2-[4-[(E)-2-[4-(dioctylamino)phenyl]ethenyl]phenyl]ethynyl]phenyl]ethynyl]phenyl]ethenyl]aniline
CID 102324505
10-butyl-3-[2-[10,20-didecyl-15-[2-(4-methylphenyl)ethynyl]-21,22-dihydroporphyrin-5-yl]ethynyl]phenothiazine
CID 161273736

Frequently Asked Questions

What is the IUPAC name of 4-[2-[10-(2-ethylhexyl)-20-heptan-3-yl-15-[2-(4-methylphenyl)ethynyl]-21,24-dihydroporphyrin-5-yl]ethynyl]-N,N-dihexylaniline?
The IUPAC name of 4-[2-[10-(2-ethylhexyl)-20-heptan-3-yl-15-[2-(4-methylphenyl)ethynyl]-21,24-dihydroporphyrin-5-yl]ethynyl]-N,N-dihexylaniline (CID 159695474) is 4-[2-[10-(2-ethylhexyl)-20-heptan-3-yl-15-[2-(4-methylphenyl)ethynyl]-21,24-dihydroporphyrin-5-yl]ethynyl]-N,N-dihexylaniline.
What is the SMILES notation for 4-[2-[10-(2-ethylhexyl)-20-heptan-3-yl-15-[2-(4-methylphenyl)ethynyl]-21,24-dihydroporphyrin-5-yl]ethynyl]-N,N-dihexylaniline?
The canonical SMILES for 4-[2-[10-(2-ethylhexyl)-20-heptan-3-yl-15-[2-(4-methylphenyl)ethynyl]-21,24-dihydroporphyrin-5-yl]ethynyl]-N,N-dihexylaniline is CCCCCCN(CCCCCC)c1ccc(C#Cc2c3nc(c(CC(CC)CCCC)c4nc(c(C#Cc5ccc(C)cc5)c5ccc([nH]5)c(C(CC)CCCC)c5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of 4-[2-[10-(2-ethylhexyl)-20-heptan-3-yl-15-[2-(4-methylphenyl)ethynyl]-21,24-dihydroporphyrin-5-yl]ethynyl]-N,N-dihexylaniline?
The InChIKey is ISSUAYCCLOQUPS-MJCSSBJGSA-N. The full InChI is InChI=1S/C64H79N5/c1-8-14-18-20-44-69(45-21-19-15-9-2)52-32-28-50(29-33-52)31-35-54-57-37-39-61(66-57)55(46-48(12-5)22-16-10-3)60-38-36-56(65-60)53(34-30-49-26-24-47(7)25-27-49)58-40-42-62(67-58)64(51(13-6)23-17-11-4)63-43-41-59(54)68-63/h24-29,32-33,36-43,48,51,67-68H,8-23,44-46H2,1-7H3/b56-53-,57-54-,58-53-,59-54-,60-55-,61-55-,64-62-,64-63-.
What are the key properties of 4-[2-[10-(2-ethylhexyl)-20-heptan-3-yl-15-[2-(4-methylphenyl)ethynyl]-21,24-dihydroporphyrin-5-yl]ethynyl]-N,N-dihexylaniline?
4-[2-[10-(2-ethylhexyl)-20-heptan-3-yl-15-[2-(4-methylphenyl)ethynyl]-21,24-dihydroporphyrin-5-yl]ethynyl]-N,N-dihexylaniline has a molecular weight of 918.37 g/mol, XLogP of 17.17, 22 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[10-(2-ethylhexyl)-20-heptan-3-yl-15-[2-(4-methylphenyl)ethynyl]-21,24-dihydroporphyrin-5-yl]ethynyl]-N,N-dihexylaniline is sourced from PubChem (CID 159695474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).