trimethyl-[4-[10,15,20-tris[4-(trimethylazaniumyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]azanium

C56H62N8+4 — CID 135433388

IUPACtrimethyl-[4-[10,15,20-tris[4-(trimethylazaniumyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]azanium
SMILESC[N+](C)(C)c1ccc(-c2c3nc(c(-c4ccc([N+](C)(C)C)cc4)c4ccc([nH]4)c(-c4ccc([N+](C)(C)C)cc4)c4nc(c(-c5ccc([N+](C)(C)C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C56H62N8/c1-61(2,3)41-21-13-37(14-22-41)53-45-29-31-47(57-45)54(38-15-23-42(24-16-38)62(4,5)6)49-33-35-51(59-49)56(40-19-27-44(28-20-40)64(10,11)12)52-36-34-50(60-52)55(48-32-30-46(53)58-48)39-17-25-43(26-18-39)63(7,8)9/h13-36,57,60H,1-12H3/q+4/b53-45-,53-46-,54-47-,54-49-,55-48-,55-50-,56-51-,56-52-
InChIKeyJQJYKFBMVNRZDQ-YFLSTINXSA-N
MW847.17 g/mol
LogP12.11
Rot. Bonds8

About trimethyl-[4-[10,15,20-tris[4-(trimethylazaniumyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]azanium

trimethyl-[4-[10,15,20-tris[4-(trimethylazaniumyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]azanium (PubChem CID 135433388) has the molecular formula C56H62N8+4 and a molecular weight of 847.17 g/mol. Its IUPAC name is trimethyl-[4-[10,15,20-tris[4-(trimethylazaniumyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]azanium.

Molecular Properties

Compound Nametrimethyl-[4-[10,15,20-tris[4-(trimethylazaniumyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]azanium
PubChem CID135433388
Molecular FormulaC56H62N8+4
Molecular Weight847.17 g/mol
Exact Mass846.51
IUPAC Nametrimethyl-[4-[10,15,20-tris[4-(trimethylazaniumyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]azanium
SMILESC[N+](C)(C)c1ccc(-c2c3nc(c(-c4ccc([N+](C)(C)C)cc4)c4ccc([nH]4)c(-c4ccc([N+](C)(C)C)cc4)c4nc(c(-c5ccc([N+](C)(C)C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C56H62N8/c1-61(2,3)41-21-13-37(14-22-41)53-45-29-31-47(57-45)54(38-15-23-42(24-16-38)62(4,5)6)49-33-35-51(59-49)56(40-19-27-44(28-20-40)64(10,11)12)52-36-34-50(60-52)55(48-32-30-46(53)58-48)39-17-25-43(26-18-39)63(7,8)9/h13-36,57,60H,1-12H3/q+4/b53-45-,53-46-,54-47-,54-49-,55-48-,55-50-,56-51-,56-52-
InChIKeyJQJYKFBMVNRZDQ-YFLSTINXSA-N
XLogP12.11
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.17
LogP ≤ 512.11
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)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]azanium?
The IUPAC name of trimethyl-[4-[10,15,20-tris[4-(trimethylazaniumyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]azanium (CID 135433388) is trimethyl-[4-[10,15,20-tris[4-(trimethylazaniumyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]azanium.
What is the SMILES notation for trimethyl-[4-[10,15,20-tris[4-(trimethylazaniumyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]azanium?
The canonical SMILES for trimethyl-[4-[10,15,20-tris[4-(trimethylazaniumyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]azanium is C[N+](C)(C)c1ccc(-c2c3nc(c(-c4ccc([N+](C)(C)C)cc4)c4ccc([nH]4)c(-c4ccc([N+](C)(C)C)cc4)c4nc(c(-c5ccc([N+](C)(C)C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of trimethyl-[4-[10,15,20-tris[4-(trimethylazaniumyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]azanium?
The InChIKey is JQJYKFBMVNRZDQ-YFLSTINXSA-N. The full InChI is InChI=1S/C56H62N8/c1-61(2,3)41-21-13-37(14-22-41)53-45-29-31-47(57-45)54(38-15-23-42(24-16-38)62(4,5)6)49-33-35-51(59-49)56(40-19-27-44(28-20-40)64(10,11)12)52-36-34-50(60-52)55(48-32-30-46(53)58-48)39-17-25-43(26-18-39)63(7,8)9/h13-36,57,60H,1-12H3/q+4/b53-45-,53-46-,54-47-,54-49-,55-48-,55-50-,56-51-,56-52-.
What are the key properties of trimethyl-[4-[10,15,20-tris[4-(trimethylazaniumyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]azanium?
trimethyl-[4-[10,15,20-tris[4-(trimethylazaniumyl)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]azanium has a molecular weight of 847.17 g/mol, XLogP of 12.11, 8 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)phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]azanium is sourced from PubChem (CID 135433388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).