5,10,15,20-tetrakis(7-pyridin-1-ium-1-ylheptyl)-21,22-dihydroporphyrin

C68H86N8+4 — CID 101073151

IUPAC5,10,15,20-tetrakis(7-pyridin-1-ium-1-ylheptyl)-21,22-dihydroporphyrin
SMILESC1=Cc2nc1c(CCCCCCC[n+]1ccccc1)c1nc(c(CCCCCCC[n+]3ccccc3)c3ccc([nH]3)c(CCCCCCC[n+]3ccccc3)c3ccc([nH]3)c2CCCCCCC[n+]2ccccc2)C=C1
InChIInChI=1S/C68H86N8/c1(9-21-45-73-49-25-13-26-50-73)5-17-33-57-61-37-39-63(69-61)58(34-18-6-2-10-22-46-74-51-27-14-28-52-74)65-41-43-67(71-65)60(36-20-8-4-12-24-48-76-55-31-16-32-56-76)68-44-42-66(72-68)59(64-40-38-62(57)70-64)35-19-7-3-11-23-47-75-53-29-15-30-54-75/h13-16,25-32,37-44,49-56,69-70H,1-12,17-24,33-36,45-48H2/q+4/b61-57-,62-57-,63-58-,64-59-,65-58-,66-59-,67-60-,68-60-
InChIKeyTYFJNWAENICGLJ-IJVYCDDVSA-N
MW1015.49 g/mol
LogP14.58
Rot. Bonds32

About 5,10,15,20-tetrakis(7-pyridin-1-ium-1-ylheptyl)-21,22-dihydroporphyrin

5,10,15,20-tetrakis(7-pyridin-1-ium-1-ylheptyl)-21,22-dihydroporphyrin (PubChem CID 101073151) has the molecular formula C68H86N8+4 and a molecular weight of 1015.49 g/mol. Its IUPAC name is 5,10,15,20-tetrakis(7-pyridin-1-ium-1-ylheptyl)-21,22-dihydroporphyrin.

Molecular Properties

Compound Name5,10,15,20-tetrakis(7-pyridin-1-ium-1-ylheptyl)-21,22-dihydroporphyrin
PubChem CID101073151
Molecular FormulaC68H86N8+4
Molecular Weight1015.49 g/mol
Exact Mass1014.70
IUPAC Name5,10,15,20-tetrakis(7-pyridin-1-ium-1-ylheptyl)-21,22-dihydroporphyrin
SMILESC1=Cc2nc1c(CCCCCCC[n+]1ccccc1)c1nc(c(CCCCCCC[n+]3ccccc3)c3ccc([nH]3)c(CCCCCCC[n+]3ccccc3)c3ccc([nH]3)c2CCCCCCC[n+]2ccccc2)C=C1
InChIInChI=1S/C68H86N8/c1(9-21-45-73-49-25-13-26-50-73)5-17-33-57-61-37-39-63(69-61)58(34-18-6-2-10-22-46-74-51-27-14-28-52-74)65-41-43-67(71-65)60(36-20-8-4-12-24-48-76-55-31-16-32-56-76)68-44-42-66(72-68)59(64-40-38-62(57)70-64)35-19-7-3-11-23-47-75-53-29-15-30-54-75/h13-16,25-32,37-44,49-56,69-70H,1-12,17-24,33-36,45-48H2/q+4/b61-57-,62-57-,63-58-,64-59-,65-58-,66-59-,67-60-,68-60-
InChIKeyTYFJNWAENICGLJ-IJVYCDDVSA-N
XLogP14.58
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds32
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001015.49
LogP ≤ 514.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

5,10,15,20-tetra(tridecyl)-21,22-dihydroporphyrin
CID 86045230
chromium;5,10,15,20-tetrabutyl-21,22-dihydroporphyrin
CID 158233233
6-pyridin-1-ium-1-ylhexyl 4-[10,15,20-tris[4-(6-pyridin-1-ium-1-ylhexoxycarbonyl)phenyl]-21,24-dihydroporphyrin-5-yl]benzoate
CID 102468181
5,10,15,20-tetrakis(1-octylpyridin-1-ium-4-yl)-21,22-dihydroporphyrin
CID 10191876
10,15,20-tripentyl-5-[4-[2-[4-(10,15,20-tripentyl-21,22-dihydroporphyrin-5-yl)phenyl]ethynyl]phenyl]-21,22-dihydroporphyrin
CID 11194197
5-[4-[10,15,20-tris[1-(4-carboxybutyl)pyridin-1-ium-4-yl]-21,24-dihydroporphyrin-5-yl]pyridin-1-ium-1-yl]pentanoic acid
CID 10606457
1-[4-[2-(4-pyridin-1-ium-1-ylbutyl)phenyl]butyl]pyridin-1-ium
CID 72721466
5,10,15,20-tetrakis(1-hex-5-enylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin
CID 135837143
2-[(5,10,15,20-tetrabutyl-21,22-dihydroporphyrin-2-yl)methylidene]propanedioic acid
CID 59844021
2-[10,20-dipentyl-15-[2-tri(propan-2-yl)silylethynyl]-21,22-dihydroporphyrin-5-yl]ethynyl-tri(propan-2-yl)silane
CID 162097360
10,20-dipentyl-5,15-bis(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin
CID 10699782
5,10,15,20-tetrakis(1-hex-5-enylpyridin-1-ium-3-yl)-21,23-dihydroporphyrin
CID 135837153

Frequently Asked Questions

What is the IUPAC name of 5,10,15,20-tetrakis(7-pyridin-1-ium-1-ylheptyl)-21,22-dihydroporphyrin?
The IUPAC name of 5,10,15,20-tetrakis(7-pyridin-1-ium-1-ylheptyl)-21,22-dihydroporphyrin (CID 101073151) is 5,10,15,20-tetrakis(7-pyridin-1-ium-1-ylheptyl)-21,22-dihydroporphyrin.
What is the SMILES notation for 5,10,15,20-tetrakis(7-pyridin-1-ium-1-ylheptyl)-21,22-dihydroporphyrin?
The canonical SMILES for 5,10,15,20-tetrakis(7-pyridin-1-ium-1-ylheptyl)-21,22-dihydroporphyrin is C1=Cc2nc1c(CCCCCCC[n+]1ccccc1)c1nc(c(CCCCCCC[n+]3ccccc3)c3ccc([nH]3)c(CCCCCCC[n+]3ccccc3)c3ccc([nH]3)c2CCCCCCC[n+]2ccccc2)C=C1.
What is the InChIKey of 5,10,15,20-tetrakis(7-pyridin-1-ium-1-ylheptyl)-21,22-dihydroporphyrin?
The InChIKey is TYFJNWAENICGLJ-IJVYCDDVSA-N. The full InChI is InChI=1S/C68H86N8/c1(9-21-45-73-49-25-13-26-50-73)5-17-33-57-61-37-39-63(69-61)58(34-18-6-2-10-22-46-74-51-27-14-28-52-74)65-41-43-67(71-65)60(36-20-8-4-12-24-48-76-55-31-16-32-56-76)68-44-42-66(72-68)59(64-40-38-62(57)70-64)35-19-7-3-11-23-47-75-53-29-15-30-54-75/h13-16,25-32,37-44,49-56,69-70H,1-12,17-24,33-36,45-48H2/q+4/b61-57-,62-57-,63-58-,64-59-,65-58-,66-59-,67-60-,68-60-.
What are the key properties of 5,10,15,20-tetrakis(7-pyridin-1-ium-1-ylheptyl)-21,22-dihydroporphyrin?
5,10,15,20-tetrakis(7-pyridin-1-ium-1-ylheptyl)-21,22-dihydroporphyrin has a molecular weight of 1015.49 g/mol, XLogP of 14.58, 32 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(7-pyridin-1-ium-1-ylheptyl)-21,22-dihydroporphyrin is sourced from PubChem (CID 101073151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).