2-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]-5,10,15,20-tetraphenyl-21,22-dihydroporphyrin chloride

C52H38ClN5 — CID 11505963

IUPAC2-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]-5,10,15,20-tetraphenyl-21,22-dihydroporphyrin chloride
SMILESC[n+]1ccccc1/C=C/c1cc2[nH]c1c(-c1ccccc1)c1nc(c(-c3ccccc3)c3nc(c(-c4ccccc4)c4ccc([nH]4)c2-c2ccccc2)C=C3)C=C1.[Cl-]
InChIInChI=1S/C52H37N5.ClH/c1-57-33-15-14-24-40(57)26-25-39-34-47-50(37-20-10-4-11-21-37)45-30-29-43(54-45)48(35-16-6-2-7-17-35)41-27-28-42(53-41)49(36-18-8-3-9-19-36)44-31-32-46(55-44)51(52(39)56-47)38-22-12-5-13-23-38;/h2-34H,1H3,(H,53,54,55,56);1H/b50-45-;
InChIKeyVUMCJBZYAYXJGQ-PWMJVTNXSA-N
MW768.36 g/mol
LogP9.32
Rot. Bonds6

About 2-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]-5,10,15,20-tetraphenyl-21,22-dihydroporphyrin chloride

2-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]-5,10,15,20-tetraphenyl-21,22-dihydroporphyrin chloride (PubChem CID 11505963) has the molecular formula C52H38ClN5 and a molecular weight of 768.36 g/mol. Its IUPAC name is 2-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]-5,10,15,20-tetraphenyl-21,22-dihydroporphyrin chloride.

Molecular Properties

Compound Name2-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]-5,10,15,20-tetraphenyl-21,22-dihydroporphyrin chloride
PubChem CID11505963
Molecular FormulaC52H38ClN5
Molecular Weight768.36 g/mol
Exact Mass767.28
IUPAC Name2-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]-5,10,15,20-tetraphenyl-21,22-dihydroporphyrin chloride
SMILESC[n+]1ccccc1/C=C/c1cc2[nH]c1c(-c1ccccc1)c1nc(c(-c3ccccc3)c3nc(c(-c4ccccc4)c4ccc([nH]4)c2-c2ccccc2)C=C3)C=C1.[Cl-]
InChIInChI=1S/C52H37N5.ClH/c1-57-33-15-14-24-40(57)26-25-39-34-47-50(37-20-10-4-11-21-37)45-30-29-43(54-45)48(35-16-6-2-7-17-35)41-27-28-42(53-41)49(36-18-8-3-9-19-36)44-31-32-46(55-44)51(52(39)56-47)38-22-12-5-13-23-38;/h2-34H,1H3,(H,53,54,55,56);1H/b50-45-;
InChIKeyVUMCJBZYAYXJGQ-PWMJVTNXSA-N
XLogP9.32
TPSA61.24 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.36
LogP ≤ 59.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 2-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]-5,10,15,20-tetraphenyl-21,22-dihydroporphyrin chloride?
The IUPAC name of 2-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]-5,10,15,20-tetraphenyl-21,22-dihydroporphyrin chloride (CID 11505963) is 2-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]-5,10,15,20-tetraphenyl-21,22-dihydroporphyrin chloride.
What is the SMILES notation for 2-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]-5,10,15,20-tetraphenyl-21,22-dihydroporphyrin chloride?
The canonical SMILES for 2-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]-5,10,15,20-tetraphenyl-21,22-dihydroporphyrin chloride is C[n+]1ccccc1/C=C/c1cc2[nH]c1c(-c1ccccc1)c1nc(c(-c3ccccc3)c3nc(c(-c4ccccc4)c4ccc([nH]4)c2-c2ccccc2)C=C3)C=C1.[Cl-].
What is the InChIKey of 2-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]-5,10,15,20-tetraphenyl-21,22-dihydroporphyrin chloride?
The InChIKey is VUMCJBZYAYXJGQ-PWMJVTNXSA-N. The full InChI is InChI=1S/C52H37N5.ClH/c1-57-33-15-14-24-40(57)26-25-39-34-47-50(37-20-10-4-11-21-37)45-30-29-43(54-45)48(35-16-6-2-7-17-35)41-27-28-42(53-41)49(36-18-8-3-9-19-36)44-31-32-46(55-44)51(52(39)56-47)38-22-12-5-13-23-38;/h2-34H,1H3,(H,53,54,55,56);1H/b50-45-;.
What are the key properties of 2-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]-5,10,15,20-tetraphenyl-21,22-dihydroporphyrin chloride?
2-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]-5,10,15,20-tetraphenyl-21,22-dihydroporphyrin chloride has a molecular weight of 768.36 g/mol, XLogP of 9.32, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(1-methylpyridin-1-ium-2-yl)ethenyl]-5,10,15,20-tetraphenyl-21,22-dihydroporphyrin chloride is sourced from PubChem (CID 11505963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).