5,10,15,20-tetrakis(1-hex-5-enylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin

C64H70N8+4 — CID 135837143

IUPAC5,10,15,20-tetrakis(1-hex-5-enylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin
SMILESC=CCCCC[n+]1ccc(-c2c3nc(c(-c4cc[n+](CCCCC=C)cc4)c4ccc([nH]4)c(-c4cc[n+](CCCCC=C)cc4)c4nc(c(-c5cc[n+](CCCCC=C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C64H69N8/c1-5-9-13-17-37-69-41-29-49(30-42-69)61-53-21-23-55(65-53)62(50-31-43-70(44-32-50)38-18-14-10-6-2)57-25-27-59(67-57)64(52-35-47-72(48-36-52)40-20-16-12-8-4)60-28-26-58(68-60)63(56-24-22-54(61)66-56)51-33-45-71(46-34-51)39-19-15-11-7-3/h5-8,21-36,41-48H,1-4,9-20,37-40H2,(H,65,66,67,68)/q+3/p+1/b61-53-,61-54-,62-55-,62-57-,63-56-,63-58-,64-59-,64-60-
InChIKeyVRFOKEDHXJEVES-WJVFOVLXSA-O
MW951.32 g/mol
LogP13.90
Rot. Bonds24

About 5,10,15,20-tetrakis(1-hex-5-enylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin

5,10,15,20-tetrakis(1-hex-5-enylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin (PubChem CID 135837143) has the molecular formula C64H70N8+4 and a molecular weight of 951.32 g/mol. Its IUPAC name is 5,10,15,20-tetrakis(1-hex-5-enylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin.

Molecular Properties

Compound Name5,10,15,20-tetrakis(1-hex-5-enylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin
PubChem CID135837143
Molecular FormulaC64H70N8+4
Molecular Weight951.32 g/mol
Exact Mass950.57
IUPAC Name5,10,15,20-tetrakis(1-hex-5-enylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin
SMILESC=CCCCC[n+]1ccc(-c2c3nc(c(-c4cc[n+](CCCCC=C)cc4)c4ccc([nH]4)c(-c4cc[n+](CCCCC=C)cc4)c4nc(c(-c5cc[n+](CCCCC=C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C64H69N8/c1-5-9-13-17-37-69-41-29-49(30-42-69)61-53-21-23-55(65-53)62(50-31-43-70(44-32-50)38-18-14-10-6-2)57-25-27-59(67-57)64(52-35-47-72(48-36-52)40-20-16-12-8-4)60-28-26-58(68-60)63(56-24-22-54(61)66-56)51-33-45-71(46-34-51)39-19-15-11-7-3/h5-8,21-36,41-48H,1-4,9-20,37-40H2,(H,65,66,67,68)/q+3/p+1/b61-53-,61-54-,62-55-,62-57-,63-56-,63-58-,64-59-,64-60-
InChIKeyVRFOKEDHXJEVES-WJVFOVLXSA-O
XLogP13.90
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500951.32
LogP ≤ 513.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-hex-5-enylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin?
The IUPAC name of 5,10,15,20-tetrakis(1-hex-5-enylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin (CID 135837143) is 5,10,15,20-tetrakis(1-hex-5-enylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin.
What is the SMILES notation for 5,10,15,20-tetrakis(1-hex-5-enylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin?
The canonical SMILES for 5,10,15,20-tetrakis(1-hex-5-enylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin is C=CCCCC[n+]1ccc(-c2c3nc(c(-c4cc[n+](CCCCC=C)cc4)c4ccc([nH]4)c(-c4cc[n+](CCCCC=C)cc4)c4nc(c(-c5cc[n+](CCCCC=C)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of 5,10,15,20-tetrakis(1-hex-5-enylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin?
The InChIKey is VRFOKEDHXJEVES-WJVFOVLXSA-O. The full InChI is InChI=1S/C64H69N8/c1-5-9-13-17-37-69-41-29-49(30-42-69)61-53-21-23-55(65-53)62(50-31-43-70(44-32-50)38-18-14-10-6-2)57-25-27-59(67-57)64(52-35-47-72(48-36-52)40-20-16-12-8-4)60-28-26-58(68-60)63(56-24-22-54(61)66-56)51-33-45-71(46-34-51)39-19-15-11-7-3/h5-8,21-36,41-48H,1-4,9-20,37-40H2,(H,65,66,67,68)/q+3/p+1/b61-53-,61-54-,62-55-,62-57-,63-56-,63-58-,64-59-,64-60-.
What are the key properties of 5,10,15,20-tetrakis(1-hex-5-enylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin?
5,10,15,20-tetrakis(1-hex-5-enylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin has a molecular weight of 951.32 g/mol, XLogP of 13.90, 24 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10,15,20-tetrakis(1-hex-5-enylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin is sourced from PubChem (CID 135837143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).