5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-1,20,21,23-tetrahydroporphyrin

C44H40N8+4 — CID 159154038

IUPAC5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-1,20,21,23-tetrahydroporphyrin
SMILESC[n+]1ccc(C2=C3C=CC(N3)C(c3cc[n+](C)cc3)C3=NC(=C(c4cc[n+](C)cc4)c4ccc([nH]4)C(c4cc[n+](C)cc4)=C4C=CC2=N4)C=C3)cc1
InChIInChI=1S/C44H39N8/c1-49-21-13-29(14-22-49)41-33-5-7-35(45-33)42(30-15-23-50(2)24-16-30)37-9-11-39(47-37)44(32-19-27-52(4)28-20-32)40-12-10-38(48-40)43(36-8-6-34(41)46-36)31-17-25-51(3)26-18-31/h5-28,33,41H,1-4H3,(H,46,47,48)/q+3/p+1
InChIKeyIRLNILUWMSKWKT-UHFFFAOYSA-O
MW680.86 g/mol
LogP4.59
Rot. Bonds4

About 5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-1,20,21,23-tetrahydroporphyrin

5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-1,20,21,23-tetrahydroporphyrin (PubChem CID 159154038) has the molecular formula C44H40N8+4 and a molecular weight of 680.86 g/mol. Its IUPAC name is 5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-1,20,21,23-tetrahydroporphyrin.

Molecular Properties

Compound Name5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-1,20,21,23-tetrahydroporphyrin
PubChem CID159154038
Molecular FormulaC44H40N8+4
Molecular Weight680.86 g/mol
Exact Mass680.34
IUPAC Name5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-1,20,21,23-tetrahydroporphyrin
SMILESC[n+]1ccc(C2=C3C=CC(N3)C(c3cc[n+](C)cc3)C3=NC(=C(c4cc[n+](C)cc4)c4ccc([nH]4)C(c4cc[n+](C)cc4)=C4C=CC2=N4)C=C3)cc1
InChIInChI=1S/C44H39N8/c1-49-21-13-29(14-22-49)41-33-5-7-35(45-33)42(30-15-23-50(2)24-16-30)37-9-11-39(47-37)44(32-19-27-52(4)28-20-32)40-12-10-38(48-40)43(36-8-6-34(41)46-36)31-17-25-51(3)26-18-31/h5-28,33,41H,1-4H3,(H,46,47,48)/q+3/p+1
InChIKeyIRLNILUWMSKWKT-UHFFFAOYSA-O
XLogP4.59
TPSA68.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500680.86
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-1,20,21,23-tetrahydroporphyrin?
The IUPAC name of 5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-1,20,21,23-tetrahydroporphyrin (CID 159154038) is 5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-1,20,21,23-tetrahydroporphyrin.
What is the SMILES notation for 5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-1,20,21,23-tetrahydroporphyrin?
The canonical SMILES for 5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-1,20,21,23-tetrahydroporphyrin is C[n+]1ccc(C2=C3C=CC(N3)C(c3cc[n+](C)cc3)C3=NC(=C(c4cc[n+](C)cc4)c4ccc([nH]4)C(c4cc[n+](C)cc4)=C4C=CC2=N4)C=C3)cc1.
What is the InChIKey of 5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-1,20,21,23-tetrahydroporphyrin?
The InChIKey is IRLNILUWMSKWKT-UHFFFAOYSA-O. The full InChI is InChI=1S/C44H39N8/c1-49-21-13-29(14-22-49)41-33-5-7-35(45-33)42(30-15-23-50(2)24-16-30)37-9-11-39(47-37)44(32-19-27-52(4)28-20-32)40-12-10-38(48-40)43(36-8-6-34(41)46-36)31-17-25-51(3)26-18-31/h5-28,33,41H,1-4H3,(H,46,47,48)/q+3/p+1.
What are the key properties of 5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-1,20,21,23-tetrahydroporphyrin?
5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-1,20,21,23-tetrahydroporphyrin has a molecular weight of 680.86 g/mol, XLogP of 4.59, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10,15,20-tetrakis(1-methylpyridin-1-ium-4-yl)-1,20,21,23-tetrahydroporphyrin is sourced from PubChem (CID 159154038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).