3-[4-[10,20-bis[4-(trifluoromethyl)phenyl]-15-[4-[3-(trimethylazaniumyl)propoxy]phenyl]-21,22-dihydroporphyrin-5-yl]phenoxy]propyl-trimethylazanium

C58H56F6N6O2+2 — CID 15949287

IUPAC3-[4-[10,20-bis[4-(trifluoromethyl)phenyl]-15-[4-[3-(trimethylazaniumyl)propoxy]phenyl]-21,22-dihydroporphyrin-5-yl]phenoxy]propyl-trimethylazanium
SMILESC[N+](C)(C)CCCOc1ccc(-c2c3nc(c(-c4ccc(C(F)(F)F)cc4)c4ccc([nH]4)c(-c4ccc(OCCC[N+](C)(C)C)cc4)c4ccc([nH]4)c(-c4ccc(C(F)(F)F)cc4)c4nc2C=C4)C=C3)cc1
InChIInChI=1S/C58H56F6N6O2/c1-69(2,3)33-7-35-71-43-21-13-39(14-22-43)55-49-29-25-45(65-49)53(37-9-17-41(18-10-37)57(59,60)61)47-27-31-51(67-47)56(40-15-23-44(24-16-40)72-36-8-34-70(4,5)6)52-32-28-48(68-52)54(46-26-30-50(55)66-46)38-11-19-42(20-12-38)58(62,63)64/h9-32,65-66H,7-8,33-36H2,1-6H3/q+2/b53-45-,53-47-,54-46-,54-48-,55-49-,55-50-,56-51-,56-52-
InChIKeyALECBUKCFYAYAX-CXZQUEIZSA-N
MW983.11 g/mol
LogP14.31
Rot. Bonds14

About 3-[4-[10,20-bis[4-(trifluoromethyl)phenyl]-15-[4-[3-(trimethylazaniumyl)propoxy]phenyl]-21,22-dihydroporphyrin-5-yl]phenoxy]propyl-trimethylazanium

3-[4-[10,20-bis[4-(trifluoromethyl)phenyl]-15-[4-[3-(trimethylazaniumyl)propoxy]phenyl]-21,22-dihydroporphyrin-5-yl]phenoxy]propyl-trimethylazanium (PubChem CID 15949287) has the molecular formula C58H56F6N6O2+2 and a molecular weight of 983.11 g/mol. Its IUPAC name is 3-[4-[10,20-bis[4-(trifluoromethyl)phenyl]-15-[4-[3-(trimethylazaniumyl)propoxy]phenyl]-21,22-dihydroporphyrin-5-yl]phenoxy]propyl-trimethylazanium.

Molecular Properties

Compound Name3-[4-[10,20-bis[4-(trifluoromethyl)phenyl]-15-[4-[3-(trimethylazaniumyl)propoxy]phenyl]-21,22-dihydroporphyrin-5-yl]phenoxy]propyl-trimethylazanium
PubChem CID15949287
Molecular FormulaC58H56F6N6O2+2
Molecular Weight983.11 g/mol
Exact Mass982.44
IUPAC Name3-[4-[10,20-bis[4-(trifluoromethyl)phenyl]-15-[4-[3-(trimethylazaniumyl)propoxy]phenyl]-21,22-dihydroporphyrin-5-yl]phenoxy]propyl-trimethylazanium
SMILESC[N+](C)(C)CCCOc1ccc(-c2c3nc(c(-c4ccc(C(F)(F)F)cc4)c4ccc([nH]4)c(-c4ccc(OCCC[N+](C)(C)C)cc4)c4ccc([nH]4)c(-c4ccc(C(F)(F)F)cc4)c4nc2C=C4)C=C3)cc1
InChIInChI=1S/C58H56F6N6O2/c1-69(2,3)33-7-35-71-43-21-13-39(14-22-43)55-49-29-25-45(65-49)53(37-9-17-41(18-10-37)57(59,60)61)47-27-31-51(67-47)56(40-15-23-44(24-16-40)72-36-8-34-70(4,5)6)52-32-28-48(68-52)54(46-26-30-50(55)66-46)38-11-19-42(20-12-38)58(62,63)64/h9-32,65-66H,7-8,33-36H2,1-6H3/q+2/b53-45-,53-47-,54-46-,54-48-,55-49-,55-50-,56-51-,56-52-
InChIKeyALECBUKCFYAYAX-CXZQUEIZSA-N
XLogP14.31
TPSA75.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500983.11
LogP ≤ 514.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 3-[4-[10,20-bis[4-(trifluoromethyl)phenyl]-15-[4-[3-(trimethylazaniumyl)propoxy]phenyl]-21,22-dihydroporphyrin-5-yl]phenoxy]propyl-trimethylazanium with MolForge

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Related Compounds

Exeporfinium chloride
CID 135456185
5,10,15,20-Tetrakis(4-methoxyphenyl)porphyrin
CID 135404412
5,15-bis-(3-Methoxy-phenyl)-porphyrin
CID 135503060
5,15-Bis(4-methoxyphenyl)porphyrin
CID 135922930
2-[2,3,5,6-Tetrafluoro-4-[10,15,20-tris[2,3,5,6-tetrafluoro-4-(2-hydroxyethoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]ethanol
CID 135960762
2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-N-[[3-[[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]methyl]-5-[15-methoxy-2,2,12,12-tetramethyl-8,18-bis(4-methylphenyl)-3,13,22,24-tetrahydroporphyrin-5-yl]phenyl]methyl]ethanamine
CID 16741516
5-(4-Methoxyphenyl)-15-phenylporphyrin
CID 135404821
5-(3-Methoxyphenyl)-15-phenyl-21,23-dihydroporphyrin
CID 135438562
5-(3-Methoxyphenyl)-10,15,20-triphenyl-21,23-dihydroporphyrin
CID 135503083
2-[4-(10,15,20-Triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]ethyl nitrate
CID 135869413
2-[3-[10,15,20-Tris[3-(2-hydroxyethoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]ethanol
CID 135923710
3-[10-[3-(2-Hydroxyethoxy)phenyl]-15-(3-hydroxyphenyl)-20-(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol
CID 135960763

Frequently Asked Questions

What is the IUPAC name of 3-[4-[10,20-bis[4-(trifluoromethyl)phenyl]-15-[4-[3-(trimethylazaniumyl)propoxy]phenyl]-21,22-dihydroporphyrin-5-yl]phenoxy]propyl-trimethylazanium?
The IUPAC name of 3-[4-[10,20-bis[4-(trifluoromethyl)phenyl]-15-[4-[3-(trimethylazaniumyl)propoxy]phenyl]-21,22-dihydroporphyrin-5-yl]phenoxy]propyl-trimethylazanium (CID 15949287) is 3-[4-[10,20-bis[4-(trifluoromethyl)phenyl]-15-[4-[3-(trimethylazaniumyl)propoxy]phenyl]-21,22-dihydroporphyrin-5-yl]phenoxy]propyl-trimethylazanium.
What is the SMILES notation for 3-[4-[10,20-bis[4-(trifluoromethyl)phenyl]-15-[4-[3-(trimethylazaniumyl)propoxy]phenyl]-21,22-dihydroporphyrin-5-yl]phenoxy]propyl-trimethylazanium?
The canonical SMILES for 3-[4-[10,20-bis[4-(trifluoromethyl)phenyl]-15-[4-[3-(trimethylazaniumyl)propoxy]phenyl]-21,22-dihydroporphyrin-5-yl]phenoxy]propyl-trimethylazanium is C[N+](C)(C)CCCOc1ccc(-c2c3nc(c(-c4ccc(C(F)(F)F)cc4)c4ccc([nH]4)c(-c4ccc(OCCC[N+](C)(C)C)cc4)c4ccc([nH]4)c(-c4ccc(C(F)(F)F)cc4)c4nc2C=C4)C=C3)cc1.
What is the InChIKey of 3-[4-[10,20-bis[4-(trifluoromethyl)phenyl]-15-[4-[3-(trimethylazaniumyl)propoxy]phenyl]-21,22-dihydroporphyrin-5-yl]phenoxy]propyl-trimethylazanium?
The InChIKey is ALECBUKCFYAYAX-CXZQUEIZSA-N. The full InChI is InChI=1S/C58H56F6N6O2/c1-69(2,3)33-7-35-71-43-21-13-39(14-22-43)55-49-29-25-45(65-49)53(37-9-17-41(18-10-37)57(59,60)61)47-27-31-51(67-47)56(40-15-23-44(24-16-40)72-36-8-34-70(4,5)6)52-32-28-48(68-52)54(46-26-30-50(55)66-46)38-11-19-42(20-12-38)58(62,63)64/h9-32,65-66H,7-8,33-36H2,1-6H3/q+2/b53-45-,53-47-,54-46-,54-48-,55-49-,55-50-,56-51-,56-52-.
What are the key properties of 3-[4-[10,20-bis[4-(trifluoromethyl)phenyl]-15-[4-[3-(trimethylazaniumyl)propoxy]phenyl]-21,22-dihydroporphyrin-5-yl]phenoxy]propyl-trimethylazanium?
3-[4-[10,20-bis[4-(trifluoromethyl)phenyl]-15-[4-[3-(trimethylazaniumyl)propoxy]phenyl]-21,22-dihydroporphyrin-5-yl]phenoxy]propyl-trimethylazanium has a molecular weight of 983.11 g/mol, XLogP of 14.31, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[10,20-bis[4-(trifluoromethyl)phenyl]-15-[4-[3-(trimethylazaniumyl)propoxy]phenyl]-21,22-dihydroporphyrin-5-yl]phenoxy]propyl-trimethylazanium is sourced from PubChem (CID 15949287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).