[4-[10-(4-ethylphenyl)-15,20-bis[4-[(trimethylazaniumyl)methyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]methyl-trimethylazanium

C58H64N7+3 — CID 136825496

IUPAC[4-[10-(4-ethylphenyl)-15,20-bis[4-[(trimethylazaniumyl)methyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]methyl-trimethylazanium
SMILESCCc1ccc(-c2c3nc(c(-c4ccc(C[N+](C)(C)C)cc4)c4ccc([nH]4)c(-c4ccc(C[N+](C)(C)C)cc4)c4nc(c(-c5ccc(C[N+](C)(C)C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C58H64N7/c1-11-39-12-20-43(21-13-39)55-47-28-30-49(59-47)56(44-22-14-40(15-23-44)36-63(2,3)4)51-32-34-53(61-51)58(46-26-18-42(19-27-46)38-65(8,9)10)54-35-33-52(62-54)57(50-31-29-48(55)60-50)45-24-16-41(17-25-45)37-64(5,6)7/h12-35,59,62H,11,36-38H2,1-10H3/q+3/b55-47-,55-48-,56-49-,56-51-,57-50-,57-52-,58-53-,58-54-
InChIKeyIJEKVCVJFXCNMV-MXRZNNOWSA-N
MW859.20 g/mol
LogP12.50
Rot. Bonds11

About [4-[10-(4-ethylphenyl)-15,20-bis[4-[(trimethylazaniumyl)methyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]methyl-trimethylazanium

[4-[10-(4-ethylphenyl)-15,20-bis[4-[(trimethylazaniumyl)methyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]methyl-trimethylazanium (PubChem CID 136825496) has the molecular formula C58H64N7+3 and a molecular weight of 859.20 g/mol. Its IUPAC name is [4-[10-(4-ethylphenyl)-15,20-bis[4-[(trimethylazaniumyl)methyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]methyl-trimethylazanium.

Molecular Properties

Compound Name[4-[10-(4-ethylphenyl)-15,20-bis[4-[(trimethylazaniumyl)methyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]methyl-trimethylazanium
PubChem CID136825496
Molecular FormulaC58H64N7+3
Molecular Weight859.20 g/mol
Exact Mass858.52
IUPAC Name[4-[10-(4-ethylphenyl)-15,20-bis[4-[(trimethylazaniumyl)methyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]methyl-trimethylazanium
SMILESCCc1ccc(-c2c3nc(c(-c4ccc(C[N+](C)(C)C)cc4)c4ccc([nH]4)c(-c4ccc(C[N+](C)(C)C)cc4)c4nc(c(-c5ccc(C[N+](C)(C)C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C58H64N7/c1-11-39-12-20-43(21-13-39)55-47-28-30-49(59-47)56(44-22-14-40(15-23-44)36-63(2,3)4)51-32-34-53(61-51)58(46-26-18-42(19-27-46)38-65(8,9)10)54-35-33-52(62-54)57(50-31-29-48(55)60-50)45-24-16-41(17-25-45)37-64(5,6)7/h12-35,59,62H,11,36-38H2,1-10H3/q+3/b55-47-,55-48-,56-49-,56-51-,57-50-,57-52-,58-53-,58-54-
InChIKeyIJEKVCVJFXCNMV-MXRZNNOWSA-N
XLogP12.50
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.20
LogP ≤ 512.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tributyl-[[4-[10,15,20-tris[4-[(tributylazaniumyl)methyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]methyl]azanium
CID 136785734
5,10,15-tris(4-methylphenyl)-20-[4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]-21,23-dihydroporphyrin
CID 102214852
[4-[4-[10,15,20-tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]phenyl]methanol
CID 135508187
nickel;5,10,15,20-tetrakis(4-methylphenyl)-21,22-dihydroporphyrin
CID 170920867
5,10,15,20-tetrakis(4-ethylphenyl)-2,3,12,13,22,24-hexahydroporphyrin
CID 54455991
zinc 5-[4-(ethoxymethyl)phenyl]-10,15,20-triphenyl-21,23-dihydroporphyrin
CID 135782729
5,10,15,20-tetrakis[4-(hexadecoxymethyl)phenyl]-21,23-dihydroporphyrin
CID 170895192
trimethyl-[4-[4-[10,15,20-tris[4-[4-(trimethylazaniumyl)butoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]butyl]azanium
CID 136707614
4-methyl-N-(4-methylphenyl)-N-[4-[10,15,20-tris[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]aniline
CID 101169394
5,10,15,20-tetrakis(4-iodophenyl)-21,23-dihydroporphyrin
CID 135546579
iron;5,10,15,20-tetrakis(4-fluorophenyl)-21,23-dihydroporphyrin
CID 174785933
copper trimethyl-[3-[4-[10,15,20-tris[4-[3-(trimethylazaniumyl)propoxy]phenyl]-21,22-dihydroporphyrin-5-yl]phenoxy]propyl]azanium
CID 10011498

Frequently Asked Questions

What is the IUPAC name of [4-[10-(4-ethylphenyl)-15,20-bis[4-[(trimethylazaniumyl)methyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]methyl-trimethylazanium?
The IUPAC name of [4-[10-(4-ethylphenyl)-15,20-bis[4-[(trimethylazaniumyl)methyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]methyl-trimethylazanium (CID 136825496) is [4-[10-(4-ethylphenyl)-15,20-bis[4-[(trimethylazaniumyl)methyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]methyl-trimethylazanium.
What is the SMILES notation for [4-[10-(4-ethylphenyl)-15,20-bis[4-[(trimethylazaniumyl)methyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]methyl-trimethylazanium?
The canonical SMILES for [4-[10-(4-ethylphenyl)-15,20-bis[4-[(trimethylazaniumyl)methyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]methyl-trimethylazanium is CCc1ccc(-c2c3nc(c(-c4ccc(C[N+](C)(C)C)cc4)c4ccc([nH]4)c(-c4ccc(C[N+](C)(C)C)cc4)c4nc(c(-c5ccc(C[N+](C)(C)C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of [4-[10-(4-ethylphenyl)-15,20-bis[4-[(trimethylazaniumyl)methyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]methyl-trimethylazanium?
The InChIKey is IJEKVCVJFXCNMV-MXRZNNOWSA-N. The full InChI is InChI=1S/C58H64N7/c1-11-39-12-20-43(21-13-39)55-47-28-30-49(59-47)56(44-22-14-40(15-23-44)36-63(2,3)4)51-32-34-53(61-51)58(46-26-18-42(19-27-46)38-65(8,9)10)54-35-33-52(62-54)57(50-31-29-48(55)60-50)45-24-16-41(17-25-45)37-64(5,6)7/h12-35,59,62H,11,36-38H2,1-10H3/q+3/b55-47-,55-48-,56-49-,56-51-,57-50-,57-52-,58-53-,58-54-.
What are the key properties of [4-[10-(4-ethylphenyl)-15,20-bis[4-[(trimethylazaniumyl)methyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]methyl-trimethylazanium?
[4-[10-(4-ethylphenyl)-15,20-bis[4-[(trimethylazaniumyl)methyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]methyl-trimethylazanium has a molecular weight of 859.20 g/mol, XLogP of 12.50, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[10-(4-ethylphenyl)-15,20-bis[4-[(trimethylazaniumyl)methyl]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]methyl-trimethylazanium is sourced from PubChem (CID 136825496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).