trimethyl-[[4-[10,15,20-tris[4-[(trimethylazaniumyl)methyl]phenyl]-21,22-dihydroporphyrin-5-yl]phenyl]methyl]azanium tetrachloride

C60H70Cl4N8 — CID 14756632

IUPACtrimethyl-[[4-[10,15,20-tris[4-[(trimethylazaniumyl)methyl]phenyl]-21,22-dihydroporphyrin-5-yl]phenyl]methyl]azanium tetrachloride
SMILESC[N+](C)(C)Cc1ccc(-c2c3nc(c(-c4ccc(C[N+](C)(C)C)cc4)c4ccc([nH]4)c(-c4ccc(C[N+](C)(C)C)cc4)c4ccc([nH]4)c(-c4ccc(C[N+](C)(C)C)cc4)c4nc2C=C4)C=C3)cc1.[Cl-].[Cl-].[Cl-].[Cl-]
InChIInChI=1S/C60H70N8.4ClH/c1-65(2,3)37-41-13-21-45(22-14-41)57-49-29-31-51(61-49)58(46-23-15-42(16-24-46)38-66(4,5)6)53-33-35-55(63-53)60(48-27-19-44(20-28-48)40-68(10,11)12)56-36-34-54(64-56)59(52-32-30-50(57)62-52)47-25-17-43(18-26-47)39-67(7,8)9;;;;/h13-36,61-62H,37-40H2,1-12H3;4*1H/q+4;;;;/p-4/b57-49-,57-50-,58-51-,58-53-,59-52-,59-54-,60-55-,60-56-;;;;
InChIKeyZDFKTTFNYAKRTC-LKRSNDAUSA-J
MW1045.09 g/mol
LogP0.16
Rot. Bonds12

About trimethyl-[[4-[10,15,20-tris[4-[(trimethylazaniumyl)methyl]phenyl]-21,22-dihydroporphyrin-5-yl]phenyl]methyl]azanium tetrachloride

trimethyl-[[4-[10,15,20-tris[4-[(trimethylazaniumyl)methyl]phenyl]-21,22-dihydroporphyrin-5-yl]phenyl]methyl]azanium tetrachloride (PubChem CID 14756632) has the molecular formula C60H70Cl4N8 and a molecular weight of 1045.09 g/mol. Its IUPAC name is trimethyl-[[4-[10,15,20-tris[4-[(trimethylazaniumyl)methyl]phenyl]-21,22-dihydroporphyrin-5-yl]phenyl]methyl]azanium tetrachloride.

Molecular Properties

Compound Nametrimethyl-[[4-[10,15,20-tris[4-[(trimethylazaniumyl)methyl]phenyl]-21,22-dihydroporphyrin-5-yl]phenyl]methyl]azanium tetrachloride
PubChem CID14756632
Molecular FormulaC60H70Cl4N8
Molecular Weight1045.09 g/mol
Exact Mass1042.45
IUPAC Nametrimethyl-[[4-[10,15,20-tris[4-[(trimethylazaniumyl)methyl]phenyl]-21,22-dihydroporphyrin-5-yl]phenyl]methyl]azanium tetrachloride
SMILESC[N+](C)(C)Cc1ccc(-c2c3nc(c(-c4ccc(C[N+](C)(C)C)cc4)c4ccc([nH]4)c(-c4ccc(C[N+](C)(C)C)cc4)c4ccc([nH]4)c(-c4ccc(C[N+](C)(C)C)cc4)c4nc2C=C4)C=C3)cc1.[Cl-].[Cl-].[Cl-].[Cl-]
InChIInChI=1S/C60H70N8.4ClH/c1-65(2,3)37-41-13-21-45(22-14-41)57-49-29-31-51(61-49)58(46-23-15-42(16-24-46)38-66(4,5)6)53-33-35-55(63-53)60(48-27-19-44(20-28-48)40-68(10,11)12)56-36-34-54(64-56)59(52-32-30-50(57)62-52)47-25-17-43(18-26-47)39-67(7,8)9;;;;/h13-36,61-62H,37-40H2,1-12H3;4*1H/q+4;;;;/p-4/b57-49-,57-50-,58-51-,58-53-,59-52-,59-54-,60-55-,60-56-;;;;
InChIKeyZDFKTTFNYAKRTC-LKRSNDAUSA-J
XLogP0.16
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms72
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001045.09
LogP ≤ 50.16
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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Frequently Asked Questions

What is the IUPAC name of trimethyl-[[4-[10,15,20-tris[4-[(trimethylazaniumyl)methyl]phenyl]-21,22-dihydroporphyrin-5-yl]phenyl]methyl]azanium tetrachloride?
The IUPAC name of trimethyl-[[4-[10,15,20-tris[4-[(trimethylazaniumyl)methyl]phenyl]-21,22-dihydroporphyrin-5-yl]phenyl]methyl]azanium tetrachloride (CID 14756632) is trimethyl-[[4-[10,15,20-tris[4-[(trimethylazaniumyl)methyl]phenyl]-21,22-dihydroporphyrin-5-yl]phenyl]methyl]azanium tetrachloride.
What is the SMILES notation for trimethyl-[[4-[10,15,20-tris[4-[(trimethylazaniumyl)methyl]phenyl]-21,22-dihydroporphyrin-5-yl]phenyl]methyl]azanium tetrachloride?
The canonical SMILES for trimethyl-[[4-[10,15,20-tris[4-[(trimethylazaniumyl)methyl]phenyl]-21,22-dihydroporphyrin-5-yl]phenyl]methyl]azanium tetrachloride is C[N+](C)(C)Cc1ccc(-c2c3nc(c(-c4ccc(C[N+](C)(C)C)cc4)c4ccc([nH]4)c(-c4ccc(C[N+](C)(C)C)cc4)c4ccc([nH]4)c(-c4ccc(C[N+](C)(C)C)cc4)c4nc2C=C4)C=C3)cc1.[Cl-].[Cl-].[Cl-].[Cl-].
What is the InChIKey of trimethyl-[[4-[10,15,20-tris[4-[(trimethylazaniumyl)methyl]phenyl]-21,22-dihydroporphyrin-5-yl]phenyl]methyl]azanium tetrachloride?
The InChIKey is ZDFKTTFNYAKRTC-LKRSNDAUSA-J. The full InChI is InChI=1S/C60H70N8.4ClH/c1-65(2,3)37-41-13-21-45(22-14-41)57-49-29-31-51(61-49)58(46-23-15-42(16-24-46)38-66(4,5)6)53-33-35-55(63-53)60(48-27-19-44(20-28-48)40-68(10,11)12)56-36-34-54(64-56)59(52-32-30-50(57)62-52)47-25-17-43(18-26-47)39-67(7,8)9;;;;/h13-36,61-62H,37-40H2,1-12H3;4*1H/q+4;;;;/p-4/b57-49-,57-50-,58-51-,58-53-,59-52-,59-54-,60-55-,60-56-;;;;.
What are the key properties of trimethyl-[[4-[10,15,20-tris[4-[(trimethylazaniumyl)methyl]phenyl]-21,22-dihydroporphyrin-5-yl]phenyl]methyl]azanium tetrachloride?
trimethyl-[[4-[10,15,20-tris[4-[(trimethylazaniumyl)methyl]phenyl]-21,22-dihydroporphyrin-5-yl]phenyl]methyl]azanium tetrachloride has a molecular weight of 1045.09 g/mol, XLogP of 0.16, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[[4-[10,15,20-tris[4-[(trimethylazaniumyl)methyl]phenyl]-21,22-dihydroporphyrin-5-yl]phenyl]methyl]azanium tetrachloride is sourced from PubChem (CID 14756632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).