5,10,15,20-tetra(tridecyl)-21,22-dihydroporphyrin

C72H118N4 — CID 86045230

IUPAC5,10,15,20-tetra(tridecyl)-21,22-dihydroporphyrin
SMILESCCCCCCCCCCCCCc1c2nc(c(CCCCCCCCCCCCC)c3ccc([nH]3)c(CCCCCCCCCCCCC)c3ccc([nH]3)c(CCCCCCCCCCCCC)c3nc1C=C3)C=C2
InChIInChI=1S/C72H118N4/c1-5-9-13-17-21-25-29-33-37-41-45-49-61-65-53-55-67(73-65)62(50-46-42-38-34-30-26-22-18-14-10-6-2)69-57-59-71(75-69)64(52-48-44-40-36-32-28-24-20-16-12-8-4)72-60-58-70(76-72)63(68-56-54-66(61)74-68)51-47-43-39-35-31-27-23-19-15-11-7-3/h53-60,73-74H,5-52H2,1-4H3/b65-61-,66-61-,67-62-,68-63-,69-62-,70-63-,71-64-,72-64-
InChIKeyDAJINUHTSWBQNA-DLTGHRTPSA-N
MW1039.76 g/mol
LogP24.07
Rot. Bonds48

About 5,10,15,20-tetra(tridecyl)-21,22-dihydroporphyrin

5,10,15,20-tetra(tridecyl)-21,22-dihydroporphyrin (PubChem CID 86045230) has the molecular formula C72H118N4 and a molecular weight of 1039.76 g/mol. Its IUPAC name is 5,10,15,20-tetra(tridecyl)-21,22-dihydroporphyrin.

Molecular Properties

Compound Name5,10,15,20-tetra(tridecyl)-21,22-dihydroporphyrin
PubChem CID86045230
Molecular FormulaC72H118N4
Molecular Weight1039.76 g/mol
Exact Mass1038.94
IUPAC Name5,10,15,20-tetra(tridecyl)-21,22-dihydroporphyrin
SMILESCCCCCCCCCCCCCc1c2nc(c(CCCCCCCCCCCCC)c3ccc([nH]3)c(CCCCCCCCCCCCC)c3ccc([nH]3)c(CCCCCCCCCCCCC)c3nc1C=C3)C=C2
InChIInChI=1S/C72H118N4/c1-5-9-13-17-21-25-29-33-37-41-45-49-61-65-53-55-67(73-65)62(50-46-42-38-34-30-26-22-18-14-10-6-2)69-57-59-71(75-69)64(52-48-44-40-36-32-28-24-20-16-12-8-4)72-60-58-70(76-72)63(68-56-54-66(61)74-68)51-47-43-39-35-31-27-23-19-15-11-7-3/h53-60,73-74H,5-52H2,1-4H3/b65-61-,66-61-,67-62-,68-63-,69-62-,70-63-,71-64-,72-64-
InChIKeyDAJINUHTSWBQNA-DLTGHRTPSA-N
XLogP24.07
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds48
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001039.76
LogP ≤ 524.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

chromium;5,10,15,20-tetrabutyl-21,22-dihydroporphyrin
CID 158233233
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
10,20-dipentyl-5,15-bis(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin
CID 10699782
2-[10,20-dipentyl-15-[2-tri(propan-2-yl)silylethynyl]-21,22-dihydroporphyrin-5-yl]ethynyl-tri(propan-2-yl)silane
CID 162097360
5,15-bis(4-ethynylphenyl)-10,20-dipentyl-21,22-dihydroporphyrin
CID 136754225
trimethyl-[2-[4-(10,15,20-tripentyl-21,22-dihydroporphyrin-5-yl)phenyl]ethynyl]silane
CID 11181806
5,10,15,20-tetrakis(7-pyridin-1-ium-1-ylheptyl)-21,22-dihydroporphyrin
CID 101073151
5-heptyl-10,15,20-tris(3-methoxyphenyl)-21,23-dihydroporphyrin
CID 136798653
3-(15-hexyl-10,20-diphenyl-21,23-dihydroporphyrin-5-yl)phenol
CID 136798654
(10,20-dibutyl-23,24-dihydroporphyrin-5-yl)methyl-trimethylsilane
CID 71518795
5-[10,20-diheptyl-15-(3-methyl-1,2-dihydroimidazol-2-yl)-21,23-dihydroporphyrin-5-yl]-10,20-diheptyl-15-(3-methyl-1,2-dihydroimidazol-2-yl)-21,23-dihydroporphyrin
CID 136835572
2-[(5,10,15,20-tetrabutyl-21,22-dihydroporphyrin-2-yl)methylidene]propanedioic acid
CID 59844021

Frequently Asked Questions

What is the IUPAC name of 5,10,15,20-tetra(tridecyl)-21,22-dihydroporphyrin?
The IUPAC name of 5,10,15,20-tetra(tridecyl)-21,22-dihydroporphyrin (CID 86045230) is 5,10,15,20-tetra(tridecyl)-21,22-dihydroporphyrin.
What is the SMILES notation for 5,10,15,20-tetra(tridecyl)-21,22-dihydroporphyrin?
The canonical SMILES for 5,10,15,20-tetra(tridecyl)-21,22-dihydroporphyrin is CCCCCCCCCCCCCc1c2nc(c(CCCCCCCCCCCCC)c3ccc([nH]3)c(CCCCCCCCCCCCC)c3ccc([nH]3)c(CCCCCCCCCCCCC)c3nc1C=C3)C=C2.
What is the InChIKey of 5,10,15,20-tetra(tridecyl)-21,22-dihydroporphyrin?
The InChIKey is DAJINUHTSWBQNA-DLTGHRTPSA-N. The full InChI is InChI=1S/C72H118N4/c1-5-9-13-17-21-25-29-33-37-41-45-49-61-65-53-55-67(73-65)62(50-46-42-38-34-30-26-22-18-14-10-6-2)69-57-59-71(75-69)64(52-48-44-40-36-32-28-24-20-16-12-8-4)72-60-58-70(76-72)63(68-56-54-66(61)74-68)51-47-43-39-35-31-27-23-19-15-11-7-3/h53-60,73-74H,5-52H2,1-4H3/b65-61-,66-61-,67-62-,68-63-,69-62-,70-63-,71-64-,72-64-.
What are the key properties of 5,10,15,20-tetra(tridecyl)-21,22-dihydroporphyrin?
5,10,15,20-tetra(tridecyl)-21,22-dihydroporphyrin has a molecular weight of 1039.76 g/mol, XLogP of 24.07, 48 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10,15,20-tetra(tridecyl)-21,22-dihydroporphyrin is sourced from PubChem (CID 86045230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).