trimethyl-[2-phenyl-3,7,8-tris(trimethylazaniumyl)porphyrin-5-yl]azanium

C38H48N8+4 — CID 87973655

IUPACtrimethyl-[2-phenyl-3,7,8-tris(trimethylazaniumyl)porphyrin-5-yl]azanium
SMILESC[N+](C)(C)C1=C(c2ccccc2)/C2=C/C3=N/C(=C\C4=N/C(=C\C5=N/C(=C(/[N+](C)(C)C)C1=N2)C([N+](C)(C)C)=C5[N+](C)(C)C)C=C4)C=C3
InChIInChI=1S/C38H48N8/c1-43(2,3)35-31-24-29-21-19-27(40-29)22-26-18-20-28(39-26)23-30-32(25-16-14-13-15-17-25)36(44(4,5)6)33(41-30)37(45(7,8)9)34(42-31)38(35)46(10,11)12/h13-24H,1-12H3/q+4/b26-22-,27-22-,28-23-,29-24-,30-23-,31-24-,37-33+,37-34+
InChIKeyRRAXVDUKRILTRZ-DXSCRLMCSA-N
MW616.86 g/mol
LogP5.24
Rot. Bonds5

About trimethyl-[2-phenyl-3,7,8-tris(trimethylazaniumyl)porphyrin-5-yl]azanium

trimethyl-[2-phenyl-3,7,8-tris(trimethylazaniumyl)porphyrin-5-yl]azanium (PubChem CID 87973655) has the molecular formula C38H48N8+4 and a molecular weight of 616.86 g/mol. Its IUPAC name is trimethyl-[2-phenyl-3,7,8-tris(trimethylazaniumyl)porphyrin-5-yl]azanium.

Molecular Properties

Compound Nametrimethyl-[2-phenyl-3,7,8-tris(trimethylazaniumyl)porphyrin-5-yl]azanium
PubChem CID87973655
Molecular FormulaC38H48N8+4
Molecular Weight616.86 g/mol
Exact Mass616.40
IUPAC Nametrimethyl-[2-phenyl-3,7,8-tris(trimethylazaniumyl)porphyrin-5-yl]azanium
SMILESC[N+](C)(C)C1=C(c2ccccc2)/C2=C/C3=N/C(=C\C4=N/C(=C\C5=N/C(=C(/[N+](C)(C)C)C1=N2)C([N+](C)(C)C)=C5[N+](C)(C)C)C=C4)C=C3
InChIInChI=1S/C38H48N8/c1-43(2,3)35-31-24-29-21-19-27(40-29)22-26-18-20-28(39-26)23-30-32(25-16-14-13-15-17-25)36(44(4,5)6)33(41-30)37(45(7,8)9)34(42-31)38(35)46(10,11)12/h13-24H,1-12H3/q+4/b26-22-,27-22-,28-23-,29-24-,30-23-,31-24-,37-33+,37-34+
InChIKeyRRAXVDUKRILTRZ-DXSCRLMCSA-N
XLogP5.24
TPSA49.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.86
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze trimethyl-[2-phenyl-3,7,8-tris(trimethylazaniumyl)porphyrin-5-yl]azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of trimethyl-[2-phenyl-3,7,8-tris(trimethylazaniumyl)porphyrin-5-yl]azanium?
The IUPAC name of trimethyl-[2-phenyl-3,7,8-tris(trimethylazaniumyl)porphyrin-5-yl]azanium (CID 87973655) is trimethyl-[2-phenyl-3,7,8-tris(trimethylazaniumyl)porphyrin-5-yl]azanium.
What is the SMILES notation for trimethyl-[2-phenyl-3,7,8-tris(trimethylazaniumyl)porphyrin-5-yl]azanium?
The canonical SMILES for trimethyl-[2-phenyl-3,7,8-tris(trimethylazaniumyl)porphyrin-5-yl]azanium is C[N+](C)(C)C1=C(c2ccccc2)/C2=C/C3=N/C(=C\C4=N/C(=C\C5=N/C(=C(/[N+](C)(C)C)C1=N2)C([N+](C)(C)C)=C5[N+](C)(C)C)C=C4)C=C3.
What is the InChIKey of trimethyl-[2-phenyl-3,7,8-tris(trimethylazaniumyl)porphyrin-5-yl]azanium?
The InChIKey is RRAXVDUKRILTRZ-DXSCRLMCSA-N. The full InChI is InChI=1S/C38H48N8/c1-43(2,3)35-31-24-29-21-19-27(40-29)22-26-18-20-28(39-26)23-30-32(25-16-14-13-15-17-25)36(44(4,5)6)33(41-30)37(45(7,8)9)34(42-31)38(35)46(10,11)12/h13-24H,1-12H3/q+4/b26-22-,27-22-,28-23-,29-24-,30-23-,31-24-,37-33+,37-34+.
What are the key properties of trimethyl-[2-phenyl-3,7,8-tris(trimethylazaniumyl)porphyrin-5-yl]azanium?
trimethyl-[2-phenyl-3,7,8-tris(trimethylazaniumyl)porphyrin-5-yl]azanium has a molecular weight of 616.86 g/mol, XLogP of 5.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[2-phenyl-3,7,8-tris(trimethylazaniumyl)porphyrin-5-yl]azanium is sourced from PubChem (CID 87973655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).