5,10,15,20-tetrakis(4-hexoxyphenyl)-21,22,23,24-tetrahydroporphyrin

C68H80N4O4 — CID 90793937

IUPAC5,10,15,20-tetrakis(4-hexoxyphenyl)-21,22,23,24-tetrahydroporphyrin
SMILESCCCCCCOc1ccc(C2=c3ccc([nH]3)=C(c3ccc(OCCCCCC)cc3)c3ccc([nH]3)C(c3ccc(OCCCCCC)cc3)=c3ccc([nH]3)=C(c3ccc(OCCCCCC)cc3)c3ccc2[nH]3)cc1
InChIInChI=1S/C68H80N4O4/c1-5-9-13-17-45-73-53-29-21-49(22-30-53)65-57-37-39-59(69-57)66(50-23-31-54(32-24-50)74-46-18-14-10-6-2)61-41-43-63(71-61)68(52-27-35-56(36-28-52)76-48-20-16-12-8-4)64-44-42-62(72-64)67(60-40-38-58(65)70-60)51-25-33-55(34-26-51)75-47-19-15-11-7-3/h21-44,69-72H,5-20,45-48H2,1-4H3
InChIKeyPEXSFXLTPURRQY-UHFFFAOYSA-N
MW1017.41 g/mol
LogP14.14
Rot. Bonds28

About 5,10,15,20-tetrakis(4-hexoxyphenyl)-21,22,23,24-tetrahydroporphyrin

5,10,15,20-tetrakis(4-hexoxyphenyl)-21,22,23,24-tetrahydroporphyrin (PubChem CID 90793937) has the molecular formula C68H80N4O4 and a molecular weight of 1017.41 g/mol. Its IUPAC name is 5,10,15,20-tetrakis(4-hexoxyphenyl)-21,22,23,24-tetrahydroporphyrin.

Molecular Properties

Compound Name5,10,15,20-tetrakis(4-hexoxyphenyl)-21,22,23,24-tetrahydroporphyrin
PubChem CID90793937
Molecular FormulaC68H80N4O4
Molecular Weight1017.41 g/mol
Exact Mass1016.62
IUPAC Name5,10,15,20-tetrakis(4-hexoxyphenyl)-21,22,23,24-tetrahydroporphyrin
SMILESCCCCCCOc1ccc(C2=c3ccc([nH]3)=C(c3ccc(OCCCCCC)cc3)c3ccc([nH]3)C(c3ccc(OCCCCCC)cc3)=c3ccc([nH]3)=C(c3ccc(OCCCCCC)cc3)c3ccc2[nH]3)cc1
InChIInChI=1S/C68H80N4O4/c1-5-9-13-17-45-73-53-29-21-49(22-30-53)65-57-37-39-59(69-57)66(50-23-31-54(32-24-50)74-46-18-14-10-6-2)61-41-43-63(71-61)68(52-27-35-56(36-28-52)76-48-20-16-12-8-4)64-44-42-62(72-64)67(60-40-38-58(65)70-60)51-25-33-55(34-26-51)75-47-19-15-11-7-3/h21-44,69-72H,5-20,45-48H2,1-4H3
InChIKeyPEXSFXLTPURRQY-UHFFFAOYSA-N
XLogP14.14
TPSA100.08 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds28
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001017.41
LogP ≤ 514.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5,10,15,20-tetrakis(4-hexoxyphenyl)-21,22,23,24-tetrahydroporphyrin with MolForge

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Related Compounds

Exeporfinium chloride
CID 135456185
5,10,15,20-Tetrakis(4-methoxyphenyl)porphyrin
CID 135404412
5,15-Bis(4-methoxyphenyl)porphyrin
CID 135922930
2-[2,3,5,6-Tetrafluoro-4-[10,15,20-tris[2,3,5,6-tetrafluoro-4-(2-hydroxyethoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]ethanol
CID 135960762
5-(4-Methoxyphenyl)-15-phenylporphyrin
CID 135404821
5-(3-Methoxyphenyl)-10,15,20-triphenyl-21,23-dihydroporphyrin
CID 135503083
2-[4-(10,15,20-Triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]ethyl nitrate
CID 135869413
2-[3-[10,15,20-Tris[3-(2-hydroxyethoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]ethanol
CID 135923710
3-[10-[3-(2-Hydroxyethoxy)phenyl]-15-(3-hydroxyphenyl)-20-(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol
CID 135960763
3-[15,20-Bis[3-(2-hydroxyethoxy)phenyl]-10-(4-hydroxyphenyl)-21,23-dihydroporphyrin-5-yl]phenol
CID 135960764
3-[15,20-Bis[3-(2-hydroxyethoxy)phenyl]-10-[4-(2-hydroxyethoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenol
CID 135960765
(2Z)-3-methoxy-5-[5-[(4-methoxyphenyl)methyl]-1H-pyrrol-2-yl]-2-[(5-methyl-4-pentyl-1H-pyrrol-2-yl)methylidene]pyrrole;hydrochloride
CID 166635825

Frequently Asked Questions

What is the IUPAC name of 5,10,15,20-tetrakis(4-hexoxyphenyl)-21,22,23,24-tetrahydroporphyrin?
The IUPAC name of 5,10,15,20-tetrakis(4-hexoxyphenyl)-21,22,23,24-tetrahydroporphyrin (CID 90793937) is 5,10,15,20-tetrakis(4-hexoxyphenyl)-21,22,23,24-tetrahydroporphyrin.
What is the SMILES notation for 5,10,15,20-tetrakis(4-hexoxyphenyl)-21,22,23,24-tetrahydroporphyrin?
The canonical SMILES for 5,10,15,20-tetrakis(4-hexoxyphenyl)-21,22,23,24-tetrahydroporphyrin is CCCCCCOc1ccc(C2=c3ccc([nH]3)=C(c3ccc(OCCCCCC)cc3)c3ccc([nH]3)C(c3ccc(OCCCCCC)cc3)=c3ccc([nH]3)=C(c3ccc(OCCCCCC)cc3)c3ccc2[nH]3)cc1.
What is the InChIKey of 5,10,15,20-tetrakis(4-hexoxyphenyl)-21,22,23,24-tetrahydroporphyrin?
The InChIKey is PEXSFXLTPURRQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H80N4O4/c1-5-9-13-17-45-73-53-29-21-49(22-30-53)65-57-37-39-59(69-57)66(50-23-31-54(32-24-50)74-46-18-14-10-6-2)61-41-43-63(71-61)68(52-27-35-56(36-28-52)76-48-20-16-12-8-4)64-44-42-62(72-64)67(60-40-38-58(65)70-60)51-25-33-55(34-26-51)75-47-19-15-11-7-3/h21-44,69-72H,5-20,45-48H2,1-4H3.
What are the key properties of 5,10,15,20-tetrakis(4-hexoxyphenyl)-21,22,23,24-tetrahydroporphyrin?
5,10,15,20-tetrakis(4-hexoxyphenyl)-21,22,23,24-tetrahydroporphyrin has a molecular weight of 1017.41 g/mol, XLogP of 14.14, 28 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10,15,20-tetrakis(4-hexoxyphenyl)-21,22,23,24-tetrahydroporphyrin is sourced from PubChem (CID 90793937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).