5,15-bis[2-(4-butylphenyl)ethynyl]-10,20-bis(3,5-dioctoxyphenyl)-21,23-dihydroporphyrin

C88H110N4O4 — CID 136746054

IUPAC5,15-bis[2-(4-butylphenyl)ethynyl]-10,20-bis(3,5-dioctoxyphenyl)-21,23-dihydroporphyrin
SMILESCCCCCCCCOc1cc(OCCCCCCCC)cc(-c2c3nc(c(C#Cc4ccc(CCCC)cc4)c4ccc([nH]4)c(-c4cc(OCCCCCCCC)cc(OCCCCCCCC)c4)c4nc(c(C#Cc5ccc(CCCC)cc5)c5ccc2[nH]5)C=C4)C=C3)c1
InChIInChI=1S/C88H110N4O4/c1-7-13-19-23-27-31-57-93-73-61-71(62-74(65-73)94-58-32-28-24-20-14-8-2)87-83-53-49-79(89-83)77(47-45-69-41-37-67(38-42-69)35-17-11-5)81-51-55-85(91-81)88(72-63-75(95-59-33-29-25-21-15-9-3)66-76(64-72)96-60-34-30-26-22-16-10-4)86-56-52-82(92-86)78(80-50-54-84(87)90-80)48-46-70-43-39-68(40-44-70)36-18-12-6/h37-44,49-56,61-66,89,92H,7-36,57-60H2,1-6H3/b79-77-,80-78-,81-77-,82-78-,87-83-,87-84-,88-85-,88-86-
InChIKeyMNWZNNUKQZIHPE-KFVJVQEPSA-N
MW1287.87 g/mol
LogP24.43
Rot. Bonds40

About 5,15-bis[2-(4-butylphenyl)ethynyl]-10,20-bis(3,5-dioctoxyphenyl)-21,23-dihydroporphyrin

5,15-bis[2-(4-butylphenyl)ethynyl]-10,20-bis(3,5-dioctoxyphenyl)-21,23-dihydroporphyrin (PubChem CID 136746054) has the molecular formula C88H110N4O4 and a molecular weight of 1287.87 g/mol. Its IUPAC name is 5,15-bis[2-(4-butylphenyl)ethynyl]-10,20-bis(3,5-dioctoxyphenyl)-21,23-dihydroporphyrin.

Molecular Properties

Compound Name5,15-bis[2-(4-butylphenyl)ethynyl]-10,20-bis(3,5-dioctoxyphenyl)-21,23-dihydroporphyrin
PubChem CID136746054
Molecular FormulaC88H110N4O4
Molecular Weight1287.87 g/mol
Exact Mass1286.85
IUPAC Name5,15-bis[2-(4-butylphenyl)ethynyl]-10,20-bis(3,5-dioctoxyphenyl)-21,23-dihydroporphyrin
SMILESCCCCCCCCOc1cc(OCCCCCCCC)cc(-c2c3nc(c(C#Cc4ccc(CCCC)cc4)c4ccc([nH]4)c(-c4cc(OCCCCCCCC)cc(OCCCCCCCC)c4)c4nc(c(C#Cc5ccc(CCCC)cc5)c5ccc2[nH]5)C=C4)C=C3)c1
InChIInChI=1S/C88H110N4O4/c1-7-13-19-23-27-31-57-93-73-61-71(62-74(65-73)94-58-32-28-24-20-14-8-2)87-83-53-49-79(89-83)77(47-45-69-41-37-67(38-42-69)35-17-11-5)81-51-55-85(91-81)88(72-63-75(95-59-33-29-25-21-15-9-3)66-76(64-72)96-60-34-30-26-22-16-10-4)86-56-52-82(92-86)78(80-50-54-84(87)90-80)48-46-70-43-39-68(40-44-70)36-18-12-6/h37-44,49-56,61-66,89,92H,7-36,57-60H2,1-6H3/b79-77-,80-78-,81-77-,82-78-,87-83-,87-84-,88-85-,88-86-
InChIKeyMNWZNNUKQZIHPE-KFVJVQEPSA-N
XLogP24.43
TPSA94.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds40
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001287.87
LogP ≤ 524.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5,10,15-tris(3,5-dioctoxyphenyl)-20-phenyl-21,23-dihydroporphyrin
CID 136690948
5,10,15,20-tetrakis(4-octoxyphenyl)-21,22-dihydroporphyrin
CID 11228608
5,15-bis(3,5-dioctoxyphenyl)-10,20-diiodo-21,22-dihydroporphyrin
CID 11083733
2-[10,20-bis(3,4,5-trihexadecoxyphenyl)-15-(2-trimethylsilylethynyl)-21,23-dihydroporphyrin-5-yl]ethynyl-trimethylsilane
CID 142714095
5,10,15-tris(4-octoxyphenyl)-20-phenyl-21,23-dihydroporphyrin
CID 136819984
4-[2-[10,20-bis(3,5-dimethylphenyl)-15-(4-hexyl-N-(4-hexylphenyl)anilino)-21,23-dihydroporphyrin-5-yl]ethynyl]benzoic acid
CID 137274549
5,15-bis(4-octadecoxyphenyl)-10,20-dipyridin-4-yl-21,23-dihydroporphyrin
CID 136754426
5,15-diethynyl-10,20-bis(3,4,5-trioctoxyphenyl)-21,23-dihydroporphyrin
CID 170907192
2-(4-methoxyphenyl)-3-[15-[2-(4-methoxyphenyl)ethynyl]-10,20-bis(3,4,5-tris-decoxyphenyl)-21,23-dihydroporphyrin-5-yl]buta-1,3-diene-1,1,4,4-tetracarbonitrile
CID 136798582
4-[2-[10,20-bis[3,5-bis(3,3-dimethylbutoxy)phenyl]-15-[2-[4-(dimethylamino)phenyl]ethynyl]-21,23-dihydroporphyrin-5-yl]ethynyl]benzaldehyde
CID 136679351
5,15-bis(3,5-dipentoxyphenyl)-21,23-dihydroporphyrin
CID 136760152
3-[4-[10,15-bis[4-[3-(trimethylazaniumyl)propoxy]phenyl]-20-(4-undecoxyphenyl)-21,23-dihydroporphyrin-5-yl]phenoxy]propyl-trimethylazanium triiodide
CID 135469270

Frequently Asked Questions

What is the IUPAC name of 5,15-bis[2-(4-butylphenyl)ethynyl]-10,20-bis(3,5-dioctoxyphenyl)-21,23-dihydroporphyrin?
The IUPAC name of 5,15-bis[2-(4-butylphenyl)ethynyl]-10,20-bis(3,5-dioctoxyphenyl)-21,23-dihydroporphyrin (CID 136746054) is 5,15-bis[2-(4-butylphenyl)ethynyl]-10,20-bis(3,5-dioctoxyphenyl)-21,23-dihydroporphyrin.
What is the SMILES notation for 5,15-bis[2-(4-butylphenyl)ethynyl]-10,20-bis(3,5-dioctoxyphenyl)-21,23-dihydroporphyrin?
The canonical SMILES for 5,15-bis[2-(4-butylphenyl)ethynyl]-10,20-bis(3,5-dioctoxyphenyl)-21,23-dihydroporphyrin is CCCCCCCCOc1cc(OCCCCCCCC)cc(-c2c3nc(c(C#Cc4ccc(CCCC)cc4)c4ccc([nH]4)c(-c4cc(OCCCCCCCC)cc(OCCCCCCCC)c4)c4nc(c(C#Cc5ccc(CCCC)cc5)c5ccc2[nH]5)C=C4)C=C3)c1.
What is the InChIKey of 5,15-bis[2-(4-butylphenyl)ethynyl]-10,20-bis(3,5-dioctoxyphenyl)-21,23-dihydroporphyrin?
The InChIKey is MNWZNNUKQZIHPE-KFVJVQEPSA-N. The full InChI is InChI=1S/C88H110N4O4/c1-7-13-19-23-27-31-57-93-73-61-71(62-74(65-73)94-58-32-28-24-20-14-8-2)87-83-53-49-79(89-83)77(47-45-69-41-37-67(38-42-69)35-17-11-5)81-51-55-85(91-81)88(72-63-75(95-59-33-29-25-21-15-9-3)66-76(64-72)96-60-34-30-26-22-16-10-4)86-56-52-82(92-86)78(80-50-54-84(87)90-80)48-46-70-43-39-68(40-44-70)36-18-12-6/h37-44,49-56,61-66,89,92H,7-36,57-60H2,1-6H3/b79-77-,80-78-,81-77-,82-78-,87-83-,87-84-,88-85-,88-86-.
What are the key properties of 5,15-bis[2-(4-butylphenyl)ethynyl]-10,20-bis(3,5-dioctoxyphenyl)-21,23-dihydroporphyrin?
5,15-bis[2-(4-butylphenyl)ethynyl]-10,20-bis(3,5-dioctoxyphenyl)-21,23-dihydroporphyrin has a molecular weight of 1287.87 g/mol, XLogP of 24.43, 40 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,15-bis[2-(4-butylphenyl)ethynyl]-10,20-bis(3,5-dioctoxyphenyl)-21,23-dihydroporphyrin is sourced from PubChem (CID 136746054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).