5,15-bis(3,5-dioctoxyphenyl)-21,22,23,24-tetrahydroporphyrin

C64H88N4O4 — CID 91396935

IUPAC5,15-bis(3,5-dioctoxyphenyl)-21,22,23,24-tetrahydroporphyrin
SMILESCCCCCCCCOc1cc(OCCCCCCCC)cc(C2=c3ccc([nH]3)=Cc3ccc([nH]3)C(c3cc(OCCCCCCCC)cc(OCCCCCCCC)c3)=c3ccc([nH]3)=Cc3ccc2[nH]3)c1
InChIInChI=1S/C64H88N4O4/c1-5-9-13-17-21-25-37-69-55-41-49(42-56(47-55)70-38-26-22-18-14-10-6-2)63-59-33-29-51(65-59)45-53-31-35-61(67-53)64(62-36-32-54(68-62)46-52-30-34-60(63)66-52)50-43-57(71-39-27-23-19-15-11-7-3)48-58(44-50)72-40-28-24-20-16-12-8-4/h29-36,41-48,65-68H,5-28,37-40H2,1-4H3
InChIKeyXLFMAZOVUKFYQV-UHFFFAOYSA-N
MW977.43 g/mol
LogP14.42
Rot. Bonds34

About 5,15-bis(3,5-dioctoxyphenyl)-21,22,23,24-tetrahydroporphyrin

5,15-bis(3,5-dioctoxyphenyl)-21,22,23,24-tetrahydroporphyrin (PubChem CID 91396935) has the molecular formula C64H88N4O4 and a molecular weight of 977.43 g/mol. Its IUPAC name is 5,15-bis(3,5-dioctoxyphenyl)-21,22,23,24-tetrahydroporphyrin.

Molecular Properties

Compound Name5,15-bis(3,5-dioctoxyphenyl)-21,22,23,24-tetrahydroporphyrin
PubChem CID91396935
Molecular FormulaC64H88N4O4
Molecular Weight977.43 g/mol
Exact Mass976.68
IUPAC Name5,15-bis(3,5-dioctoxyphenyl)-21,22,23,24-tetrahydroporphyrin
SMILESCCCCCCCCOc1cc(OCCCCCCCC)cc(C2=c3ccc([nH]3)=Cc3ccc([nH]3)C(c3cc(OCCCCCCCC)cc(OCCCCCCCC)c3)=c3ccc([nH]3)=Cc3ccc2[nH]3)c1
InChIInChI=1S/C64H88N4O4/c1-5-9-13-17-21-25-37-69-55-41-49(42-56(47-55)70-38-26-22-18-14-10-6-2)63-59-33-29-51(65-59)45-53-31-35-61(67-53)64(62-36-32-54(68-62)46-52-30-34-60(63)66-52)50-43-57(71-39-27-23-19-15-11-7-3)48-58(44-50)72-40-28-24-20-16-12-8-4/h29-36,41-48,65-68H,5-28,37-40H2,1-4H3
InChIKeyXLFMAZOVUKFYQV-UHFFFAOYSA-N
XLogP14.42
TPSA100.08 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds34
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500977.43
LogP ≤ 514.42
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

5,15-bis-(3-Methoxy-phenyl)-porphyrin
CID 135503060
5,15-Bis(3,4,5-trimethoxyphenyl)-21,22-dihydroporphyrin
CID 11578252
2-[3-[12-[3,5-Bis(2-hydroxyethoxy)phenyl]-7,7,17,17-tetramethyl-8,18,21,23-tetrahydroporphyrin-2-yl]-5-(2-hydroxyethoxy)phenoxy]ethanol
CID 46888620
5-(4-Methoxyphenyl)-15-(3,4,5-trimethoxyphenyl)-21,23-dihydroporphyrin
CID 135438406
5-(3-Methoxyphenyl)-15-phenyl-21,23-dihydroporphyrin
CID 135438562
5-(3-Methoxyphenyl)-15-(3,4,5-trimethoxyphenyl)-21,23-dihydroporphyrin
CID 135466605
5-Phenyl-15-(3,4,5-trimethoxyphenyl)-21,23-dihydroporphyrin
CID 135475996
2-(3,5-dimethoxyphenyl)-1H-indole
CID 20323066
5,10,15-Triphenyl-20-(3,4,5-trimethoxyphenyl)-21,23-dihydroporphyrin
CID 135508181
3-[3-(3-aminopropoxy)-5-[3-[3,5-bis(3-aminopropoxy)phenyl]-5-(1H-indol-2-yl)phenyl]phenoxy]propan-1-amine
CID 71603677
5,10,15,20-Tetrakis[3-(2-methoxyethoxy)phenyl]-21,23-dihydroporphyrin
CID 135897813
5-(3,4,5-Trimethoxyphenyl)-21,22-dihydroporphyrin
CID 137628939

Frequently Asked Questions

What is the IUPAC name of 5,15-bis(3,5-dioctoxyphenyl)-21,22,23,24-tetrahydroporphyrin?
The IUPAC name of 5,15-bis(3,5-dioctoxyphenyl)-21,22,23,24-tetrahydroporphyrin (CID 91396935) is 5,15-bis(3,5-dioctoxyphenyl)-21,22,23,24-tetrahydroporphyrin.
What is the SMILES notation for 5,15-bis(3,5-dioctoxyphenyl)-21,22,23,24-tetrahydroporphyrin?
The canonical SMILES for 5,15-bis(3,5-dioctoxyphenyl)-21,22,23,24-tetrahydroporphyrin is CCCCCCCCOc1cc(OCCCCCCCC)cc(C2=c3ccc([nH]3)=Cc3ccc([nH]3)C(c3cc(OCCCCCCCC)cc(OCCCCCCCC)c3)=c3ccc([nH]3)=Cc3ccc2[nH]3)c1.
What is the InChIKey of 5,15-bis(3,5-dioctoxyphenyl)-21,22,23,24-tetrahydroporphyrin?
The InChIKey is XLFMAZOVUKFYQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H88N4O4/c1-5-9-13-17-21-25-37-69-55-41-49(42-56(47-55)70-38-26-22-18-14-10-6-2)63-59-33-29-51(65-59)45-53-31-35-61(67-53)64(62-36-32-54(68-62)46-52-30-34-60(63)66-52)50-43-57(71-39-27-23-19-15-11-7-3)48-58(44-50)72-40-28-24-20-16-12-8-4/h29-36,41-48,65-68H,5-28,37-40H2,1-4H3.
What are the key properties of 5,15-bis(3,5-dioctoxyphenyl)-21,22,23,24-tetrahydroporphyrin?
5,15-bis(3,5-dioctoxyphenyl)-21,22,23,24-tetrahydroporphyrin has a molecular weight of 977.43 g/mol, XLogP of 14.42, 34 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,15-bis(3,5-dioctoxyphenyl)-21,22,23,24-tetrahydroporphyrin is sourced from PubChem (CID 91396935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).