5,15-diethynyl-10,20-bis(3,4,5-trioctoxyphenyl)-21,23-dihydroporphyrin

C84H118N4O6 — CID 170907192

IUPAC5,15-diethynyl-10,20-bis(3,4,5-trioctoxyphenyl)-21,23-dihydroporphyrin
SMILESC#Cc1c2nc(c(-c3cc(OCCCCCCCC)c(OCCCCCCCC)c(OCCCCCCCC)c3)c3ccc([nH]3)c(C#C)c3nc(c(-c4cc(OCCCCCCCC)c(OCCCCCCCC)c(OCCCCCCCC)c4)c4ccc1[nH]4)C=C3)C=C2
InChIInChI=1S/C84H118N4O6/c1-9-17-23-29-35-41-55-89-77-61-65(62-78(90-56-42-36-30-24-18-10-2)83(77)93-59-45-39-33-27-21-13-5)81-73-51-47-69(85-73)67(15-7)71-49-53-75(87-71)82(76-54-50-72(88-76)68(16-8)70-48-52-74(81)86-70)66-63-79(91-57-43-37-31-25-19-11-3)84(94-60-46-40-34-28-22-14-6)80(64-66)92-58-44-38-32-26-20-12-4/h7-8,47-54,61-64,85,88H,9-14,17-46,55-60H2,1-6H3/b69-67-,70-68-,71-67-,72-68-,81-73-,81-74-,82-75-,82-76-
InChIKeyBYHXKAXCOMDIFT-TZLPNLLRSA-N
MW1279.89 g/mol
LogP24.39
Rot. Bonds50

About 5,15-diethynyl-10,20-bis(3,4,5-trioctoxyphenyl)-21,23-dihydroporphyrin

5,15-diethynyl-10,20-bis(3,4,5-trioctoxyphenyl)-21,23-dihydroporphyrin (PubChem CID 170907192) has the molecular formula C84H118N4O6 and a molecular weight of 1279.89 g/mol. Its IUPAC name is 5,15-diethynyl-10,20-bis(3,4,5-trioctoxyphenyl)-21,23-dihydroporphyrin.

Molecular Properties

Compound Name5,15-diethynyl-10,20-bis(3,4,5-trioctoxyphenyl)-21,23-dihydroporphyrin
PubChem CID170907192
Molecular FormulaC84H118N4O6
Molecular Weight1279.89 g/mol
Exact Mass1278.91
IUPAC Name5,15-diethynyl-10,20-bis(3,4,5-trioctoxyphenyl)-21,23-dihydroporphyrin
SMILESC#Cc1c2nc(c(-c3cc(OCCCCCCCC)c(OCCCCCCCC)c(OCCCCCCCC)c3)c3ccc([nH]3)c(C#C)c3nc(c(-c4cc(OCCCCCCCC)c(OCCCCCCCC)c(OCCCCCCCC)c4)c4ccc1[nH]4)C=C3)C=C2
InChIInChI=1S/C84H118N4O6/c1-9-17-23-29-35-41-55-89-77-61-65(62-78(90-56-42-36-30-24-18-10-2)83(77)93-59-45-39-33-27-21-13-5)81-73-51-47-69(85-73)67(15-7)71-49-53-75(87-71)82(76-54-50-72(88-76)68(16-8)70-48-52-74(81)86-70)66-63-79(91-57-43-37-31-25-19-11-3)84(94-60-46-40-34-28-22-14-6)80(64-66)92-58-44-38-32-26-20-12-4/h7-8,47-54,61-64,85,88H,9-14,17-46,55-60H2,1-6H3/b69-67-,70-68-,71-67-,72-68-,81-73-,81-74-,82-75-,82-76-
InChIKeyBYHXKAXCOMDIFT-TZLPNLLRSA-N
XLogP24.39
TPSA112.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds50
Heavy Atoms94
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001279.89
LogP ≤ 524.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

5,10,15,20-tetrakis(3,4,5-trioctadecoxyphenyl)-21,23-dihydroporphyrin
CID 139249949
2-[10,20-bis(3,4,5-trihexadecoxyphenyl)-15-(2-trimethylsilylethynyl)-21,23-dihydroporphyrin-5-yl]ethynyl-trimethylsilane
CID 142714095
5,10,15,20-tetrakis[4-hexoxy-3,5-di(propan-2-yl)phenyl]-21,23-dihydroporphyrin
CID 136711243
5,10,15,20-tetrakis(4-octoxyphenyl)-21,22-dihydroporphyrin
CID 11228608
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-[10,20-bis(4-butoxy-3,5-dimethoxyphenyl)-15-(4-cyanophenyl)-21,23-dihydroporphyrin-5-yl]benzonitrile
CID 137247156
tributyl-[6-[2-tert-butyl-5-[10,15,20-tris[4-tert-butyl-3-[6-(tributylazaniumyl)hexoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]hexyl]azanium
CID 136677878
5,10,15-tris(3,5-dioctoxyphenyl)-20-phenyl-21,23-dihydroporphyrin
CID 136690948
5,10,15-tris(4-octoxyphenyl)-20-phenyl-21,23-dihydroporphyrin
CID 136819984
5,15-bis[2-(4-butylphenyl)ethynyl]-10,20-bis(3,5-dioctoxyphenyl)-21,23-dihydroporphyrin
CID 136746054
4-[15-octadecoxy-10,20-bis(4-sulfophenyl)-21,23-dihydroporphyrin-5-yl]benzenesulfonic acid
CID 136825861
5,15-bis(3,4-dihexadecoxyphenyl)-21,23-dihydroporphyrin
CID 136740509

Frequently Asked Questions

What is the IUPAC name of 5,15-diethynyl-10,20-bis(3,4,5-trioctoxyphenyl)-21,23-dihydroporphyrin?
The IUPAC name of 5,15-diethynyl-10,20-bis(3,4,5-trioctoxyphenyl)-21,23-dihydroporphyrin (CID 170907192) is 5,15-diethynyl-10,20-bis(3,4,5-trioctoxyphenyl)-21,23-dihydroporphyrin.
What is the SMILES notation for 5,15-diethynyl-10,20-bis(3,4,5-trioctoxyphenyl)-21,23-dihydroporphyrin?
The canonical SMILES for 5,15-diethynyl-10,20-bis(3,4,5-trioctoxyphenyl)-21,23-dihydroporphyrin is C#Cc1c2nc(c(-c3cc(OCCCCCCCC)c(OCCCCCCCC)c(OCCCCCCCC)c3)c3ccc([nH]3)c(C#C)c3nc(c(-c4cc(OCCCCCCCC)c(OCCCCCCCC)c(OCCCCCCCC)c4)c4ccc1[nH]4)C=C3)C=C2.
What is the InChIKey of 5,15-diethynyl-10,20-bis(3,4,5-trioctoxyphenyl)-21,23-dihydroporphyrin?
The InChIKey is BYHXKAXCOMDIFT-TZLPNLLRSA-N. The full InChI is InChI=1S/C84H118N4O6/c1-9-17-23-29-35-41-55-89-77-61-65(62-78(90-56-42-36-30-24-18-10-2)83(77)93-59-45-39-33-27-21-13-5)81-73-51-47-69(85-73)67(15-7)71-49-53-75(87-71)82(76-54-50-72(88-76)68(16-8)70-48-52-74(81)86-70)66-63-79(91-57-43-37-31-25-19-11-3)84(94-60-46-40-34-28-22-14-6)80(64-66)92-58-44-38-32-26-20-12-4/h7-8,47-54,61-64,85,88H,9-14,17-46,55-60H2,1-6H3/b69-67-,70-68-,71-67-,72-68-,81-73-,81-74-,82-75-,82-76-.
What are the key properties of 5,15-diethynyl-10,20-bis(3,4,5-trioctoxyphenyl)-21,23-dihydroporphyrin?
5,15-diethynyl-10,20-bis(3,4,5-trioctoxyphenyl)-21,23-dihydroporphyrin has a molecular weight of 1279.89 g/mol, XLogP of 24.39, 50 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,15-diethynyl-10,20-bis(3,4,5-trioctoxyphenyl)-21,23-dihydroporphyrin is sourced from PubChem (CID 170907192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).