5,10,15,20-tetrakis(1-methylpyridin-1-ium-2-yl)-21,22,23,24-tetrahydroporphyrin

C44H40N8+4 — CID 54221614

IUPAC5,10,15,20-tetrakis(1-methylpyridin-1-ium-2-yl)-21,22,23,24-tetrahydroporphyrin
SMILESC[n+]1ccccc1C1=c2ccc([nH]2)=C(c2cccc[n+]2C)c2ccc([nH]2)C(c2cccc[n+]2C)=c2ccc([nH]2)=C(c2cccc[n+]2C)c2ccc1[nH]2
InChIInChI=1S/C44H38N8/c1-49-25-9-5-13-37(49)41-29-17-19-31(45-29)42(38-14-6-10-26-50(38)2)33-21-23-35(47-33)44(40-16-8-12-28-52(40)4)36-24-22-34(48-36)43(32-20-18-30(41)46-32)39-15-7-11-27-51(39)3/h5-28H,1-4H3,(H2,45,46,47,48)/q+2/p+2
InChIKeyHESDPUSBCPNVPJ-UHFFFAOYSA-P
MW680.86 g/mol
LogP1.60
Rot. Bonds4

About 5,10,15,20-tetrakis(1-methylpyridin-1-ium-2-yl)-21,22,23,24-tetrahydroporphyrin

5,10,15,20-tetrakis(1-methylpyridin-1-ium-2-yl)-21,22,23,24-tetrahydroporphyrin (PubChem CID 54221614) 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-2-yl)-21,22,23,24-tetrahydroporphyrin.

Molecular Properties

Compound Name5,10,15,20-tetrakis(1-methylpyridin-1-ium-2-yl)-21,22,23,24-tetrahydroporphyrin
PubChem CID54221614
Molecular FormulaC44H40N8+4
Molecular Weight680.86 g/mol
Exact Mass680.34
IUPAC Name5,10,15,20-tetrakis(1-methylpyridin-1-ium-2-yl)-21,22,23,24-tetrahydroporphyrin
SMILESC[n+]1ccccc1C1=c2ccc([nH]2)=C(c2cccc[n+]2C)c2ccc([nH]2)C(c2cccc[n+]2C)=c2ccc([nH]2)=C(c2cccc[n+]2C)c2ccc1[nH]2
InChIInChI=1S/C44H38N8/c1-49-25-9-5-13-37(49)41-29-17-19-31(45-29)42(38-14-6-10-26-50(38)2)33-21-23-35(47-33)44(40-16-8-12-28-52(40)4)36-24-22-34(48-36)43(32-20-18-30(41)46-32)39-15-7-11-27-51(39)3/h5-28H,1-4H3,(H2,45,46,47,48)/q+2/p+2
InChIKeyHESDPUSBCPNVPJ-UHFFFAOYSA-P
XLogP1.60
TPSA78.68 Ų
H-Bond Donors4
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500680.86
LogP ≤ 51.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'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-2-yl)-21,22,23,24-tetrahydroporphyrin?
The IUPAC name of 5,10,15,20-tetrakis(1-methylpyridin-1-ium-2-yl)-21,22,23,24-tetrahydroporphyrin (CID 54221614) is 5,10,15,20-tetrakis(1-methylpyridin-1-ium-2-yl)-21,22,23,24-tetrahydroporphyrin.
What is the SMILES notation for 5,10,15,20-tetrakis(1-methylpyridin-1-ium-2-yl)-21,22,23,24-tetrahydroporphyrin?
The canonical SMILES for 5,10,15,20-tetrakis(1-methylpyridin-1-ium-2-yl)-21,22,23,24-tetrahydroporphyrin is C[n+]1ccccc1C1=c2ccc([nH]2)=C(c2cccc[n+]2C)c2ccc([nH]2)C(c2cccc[n+]2C)=c2ccc([nH]2)=C(c2cccc[n+]2C)c2ccc1[nH]2.
What is the InChIKey of 5,10,15,20-tetrakis(1-methylpyridin-1-ium-2-yl)-21,22,23,24-tetrahydroporphyrin?
The InChIKey is HESDPUSBCPNVPJ-UHFFFAOYSA-P. The full InChI is InChI=1S/C44H38N8/c1-49-25-9-5-13-37(49)41-29-17-19-31(45-29)42(38-14-6-10-26-50(38)2)33-21-23-35(47-33)44(40-16-8-12-28-52(40)4)36-24-22-34(48-36)43(32-20-18-30(41)46-32)39-15-7-11-27-51(39)3/h5-28H,1-4H3,(H2,45,46,47,48)/q+2/p+2.
What are the key properties of 5,10,15,20-tetrakis(1-methylpyridin-1-ium-2-yl)-21,22,23,24-tetrahydroporphyrin?
5,10,15,20-tetrakis(1-methylpyridin-1-ium-2-yl)-21,22,23,24-tetrahydroporphyrin has a molecular weight of 680.86 g/mol, XLogP of 1.60, 4 rotatable bonds, 4 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10,15,20-tetrakis(1-methylpyridin-1-ium-2-yl)-21,22,23,24-tetrahydroporphyrin is sourced from PubChem (CID 54221614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).