5,10,15,20-tetrakis(2-octadecoxyphenyl)-21,22,23,24-tetrahydroporphyrin

C116H176N4O4 — CID 91051914

IUPAC5,10,15,20-tetrakis(2-octadecoxyphenyl)-21,22,23,24-tetrahydroporphyrin
SMILESCCCCCCCCCCCCCCCCCCOc1ccccc1C1=c2ccc([nH]2)=C(c2ccccc2OCCCCCCCCCCCCCCCCCC)c2ccc([nH]2)C(c2ccccc2OCCCCCCCCCCCCCCCCCC)=c2ccc([nH]2)=C(c2ccccc2OCCCCCCCCCCCCCCCCCC)c2ccc1[nH]2
InChIInChI=1S/C116H176N4O4/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-73-93-121-109-81-69-65-77-97(109)113-101-85-87-103(117-101)114(98-78-66-70-82-110(98)122-94-74-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)105-89-91-107(119-105)116(100-80-68-72-84-112(100)124-96-76-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)108-92-90-106(120-108)115(104-88-86-102(113)118-104)99-79-67-71-83-111(99)123-95-75-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3/h65-72,77-92,117-120H,5-64,73-76,93-96H2,1-4H3
InChIKeyFNWFOADQVUKWQR-UHFFFAOYSA-N
MW1690.71 g/mol
LogP32.86
Rot. Bonds76

About 5,10,15,20-tetrakis(2-octadecoxyphenyl)-21,22,23,24-tetrahydroporphyrin

5,10,15,20-tetrakis(2-octadecoxyphenyl)-21,22,23,24-tetrahydroporphyrin (PubChem CID 91051914) has the molecular formula C116H176N4O4 and a molecular weight of 1690.71 g/mol. Its IUPAC name is 5,10,15,20-tetrakis(2-octadecoxyphenyl)-21,22,23,24-tetrahydroporphyrin.

Molecular Properties

Compound Name5,10,15,20-tetrakis(2-octadecoxyphenyl)-21,22,23,24-tetrahydroporphyrin
PubChem CID91051914
Molecular FormulaC116H176N4O4
Molecular Weight1690.71 g/mol
Exact Mass1689.37
IUPAC Name5,10,15,20-tetrakis(2-octadecoxyphenyl)-21,22,23,24-tetrahydroporphyrin
SMILESCCCCCCCCCCCCCCCCCCOc1ccccc1C1=c2ccc([nH]2)=C(c2ccccc2OCCCCCCCCCCCCCCCCCC)c2ccc([nH]2)C(c2ccccc2OCCCCCCCCCCCCCCCCCC)=c2ccc([nH]2)=C(c2ccccc2OCCCCCCCCCCCCCCCCCC)c2ccc1[nH]2
InChIInChI=1S/C116H176N4O4/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-73-93-121-109-81-69-65-77-97(109)113-101-85-87-103(117-101)114(98-78-66-70-82-110(98)122-94-74-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)105-89-91-107(119-105)116(100-80-68-72-84-112(100)124-96-76-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)108-92-90-106(120-108)115(104-88-86-102(113)118-104)99-79-67-71-83-111(99)123-95-75-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3/h65-72,77-92,117-120H,5-64,73-76,93-96H2,1-4H3
InChIKeyFNWFOADQVUKWQR-UHFFFAOYSA-N
XLogP32.86
TPSA100.08 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds76
Heavy Atoms124
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001690.71
LogP ≤ 532.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5,10,15,20-Tetrakis(4-methoxyphenyl)porphyrin
CID 135404412
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
(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
[5,10,15,20-Tetrakis(4-methoxyphenyl)porphyrinato]cobalt(II)
CID 4009493
5-(4-Methoxyphenyl)-10,15,20-triphenyl-21,23-dihydroporphyrin
CID 135507716
2-[4-[10,15,20-Tris[4-(2-hydroxyethoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]ethanol
CID 135897829
2-[4-[10,15,20-Tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]phenoxy]ethyl nitrate
CID 136184142
3-[4-(10,15,20-Triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]propyl nitrate
CID 136184143
3-[4-[10,15,20-Tris(4-methylphenyl)-21,23-dihydroporphyrin-5-yl]phenoxy]propyl nitrate
CID 136184144
Tetrakis(4-acetoxyphenyl)porphin
CID 135590702

Frequently Asked Questions

What is the IUPAC name of 5,10,15,20-tetrakis(2-octadecoxyphenyl)-21,22,23,24-tetrahydroporphyrin?
The IUPAC name of 5,10,15,20-tetrakis(2-octadecoxyphenyl)-21,22,23,24-tetrahydroporphyrin (CID 91051914) is 5,10,15,20-tetrakis(2-octadecoxyphenyl)-21,22,23,24-tetrahydroporphyrin.
What is the SMILES notation for 5,10,15,20-tetrakis(2-octadecoxyphenyl)-21,22,23,24-tetrahydroporphyrin?
The canonical SMILES for 5,10,15,20-tetrakis(2-octadecoxyphenyl)-21,22,23,24-tetrahydroporphyrin is CCCCCCCCCCCCCCCCCCOc1ccccc1C1=c2ccc([nH]2)=C(c2ccccc2OCCCCCCCCCCCCCCCCCC)c2ccc([nH]2)C(c2ccccc2OCCCCCCCCCCCCCCCCCC)=c2ccc([nH]2)=C(c2ccccc2OCCCCCCCCCCCCCCCCCC)c2ccc1[nH]2.
What is the InChIKey of 5,10,15,20-tetrakis(2-octadecoxyphenyl)-21,22,23,24-tetrahydroporphyrin?
The InChIKey is FNWFOADQVUKWQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C116H176N4O4/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-57-61-73-93-121-109-81-69-65-77-97(109)113-101-85-87-103(117-101)114(98-78-66-70-82-110(98)122-94-74-62-58-54-50-46-42-38-34-30-26-22-18-14-10-6-2)105-89-91-107(119-105)116(100-80-68-72-84-112(100)124-96-76-64-60-56-52-48-44-40-36-32-28-24-20-16-12-8-4)108-92-90-106(120-108)115(104-88-86-102(113)118-104)99-79-67-71-83-111(99)123-95-75-63-59-55-51-47-43-39-35-31-27-23-19-15-11-7-3/h65-72,77-92,117-120H,5-64,73-76,93-96H2,1-4H3.
What are the key properties of 5,10,15,20-tetrakis(2-octadecoxyphenyl)-21,22,23,24-tetrahydroporphyrin?
5,10,15,20-tetrakis(2-octadecoxyphenyl)-21,22,23,24-tetrahydroporphyrin has a molecular weight of 1690.71 g/mol, XLogP of 32.86, 76 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(2-octadecoxyphenyl)-21,22,23,24-tetrahydroporphyrin is sourced from PubChem (CID 91051914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).