5,10,15-triphenyl-20-(4-undec-10-enoxyphenyl)-21,23-dihydroporphyrin

C55H50N4O — CID 136883755

IUPAC5,10,15-triphenyl-20-(4-undec-10-enoxyphenyl)-21,23-dihydroporphyrin
SMILESC=CCCCCCCCCCOc1ccc(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C55H50N4O/c1-2-3-4-5-6-7-8-9-19-38-60-43-28-26-42(27-29-43)55-50-36-34-48(58-50)53(40-22-15-11-16-23-40)46-32-30-44(56-46)52(39-20-13-10-14-21-39)45-31-33-47(57-45)54(41-24-17-12-18-25-41)49-35-37-51(55)59-49/h2,10-18,20-37,56,59H,1,3-9,19,38H2/b52-44-,52-45-,53-46-,53-48-,54-47-,54-49-,55-50-,55-51-
InChIKeyYRZAUVAVKLPFLI-DHSWGDOPSA-N
MW783.03 g/mol
LogP15.01
Rot. Bonds15

About 5,10,15-triphenyl-20-(4-undec-10-enoxyphenyl)-21,23-dihydroporphyrin

5,10,15-triphenyl-20-(4-undec-10-enoxyphenyl)-21,23-dihydroporphyrin (PubChem CID 136883755) has the molecular formula C55H50N4O and a molecular weight of 783.03 g/mol. Its IUPAC name is 5,10,15-triphenyl-20-(4-undec-10-enoxyphenyl)-21,23-dihydroporphyrin.

Molecular Properties

Compound Name5,10,15-triphenyl-20-(4-undec-10-enoxyphenyl)-21,23-dihydroporphyrin
PubChem CID136883755
Molecular FormulaC55H50N4O
Molecular Weight783.03 g/mol
Exact Mass782.40
IUPAC Name5,10,15-triphenyl-20-(4-undec-10-enoxyphenyl)-21,23-dihydroporphyrin
SMILESC=CCCCCCCCCCOc1ccc(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C55H50N4O/c1-2-3-4-5-6-7-8-9-19-38-60-43-28-26-42(27-29-43)55-50-36-34-48(58-50)53(40-22-15-11-16-23-40)46-32-30-44(56-46)52(39-20-13-10-14-21-39)45-31-33-47(57-45)54(41-24-17-12-18-25-41)49-35-37-51(55)59-49/h2,10-18,20-37,56,59H,1,3-9,19,38H2/b52-44-,52-45-,53-46-,53-48-,54-47-,54-49-,55-50-,55-51-
InChIKeyYRZAUVAVKLPFLI-DHSWGDOPSA-N
XLogP15.01
TPSA66.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.03
LogP ≤ 515.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5,10,15-triphenyl-20-[4-[6-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]hexoxy]phenyl]-21,23-dihydroporphyrin
CID 101169177
5,10,15-triphenyl-20-(4-prop-2-enoxyphenyl)-21,23-dihydroporphyrin
CID 136732211
5-[4-[15-[4-(5-hydroxypentoxy)phenyl]-10,20-diphenyl-21,23-dihydroporphyrin-5-yl]phenoxy]pentan-1-ol
CID 136753079
5,10,15-tris(4-octoxyphenyl)-20-phenyl-21,23-dihydroporphyrin
CID 136819984
3-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]propan-1-ol
CID 136693994
5,10,15-tris(2,3,4,5,6-pentafluorophenyl)-20-[4-[2-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]ethoxy]phenyl]-21,23-dihydroporphyrin
CID 100914019
5,10,15,20-tetrakis(4-octoxyphenyl)-21,22-dihydroporphyrin
CID 11228608
5,10,15-tris(3,5-dioctoxyphenyl)-20-phenyl-21,23-dihydroporphyrin
CID 136690948
2-[2-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]ethoxy]ethanol
CID 137254418
1-[8-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]octyl]pyrrolidine-2,5-dione
CID 136707596
trimethyl-[4-[4-[10,15,20-tris[4-[4-(trimethylazaniumyl)butoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]butyl]azanium
CID 136707614
5,10,15,20-tetrakis(1-hex-5-enylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin
CID 135837143

Frequently Asked Questions

What is the IUPAC name of 5,10,15-triphenyl-20-(4-undec-10-enoxyphenyl)-21,23-dihydroporphyrin?
The IUPAC name of 5,10,15-triphenyl-20-(4-undec-10-enoxyphenyl)-21,23-dihydroporphyrin (CID 136883755) is 5,10,15-triphenyl-20-(4-undec-10-enoxyphenyl)-21,23-dihydroporphyrin.
What is the SMILES notation for 5,10,15-triphenyl-20-(4-undec-10-enoxyphenyl)-21,23-dihydroporphyrin?
The canonical SMILES for 5,10,15-triphenyl-20-(4-undec-10-enoxyphenyl)-21,23-dihydroporphyrin is C=CCCCCCCCCCOc1ccc(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of 5,10,15-triphenyl-20-(4-undec-10-enoxyphenyl)-21,23-dihydroporphyrin?
The InChIKey is YRZAUVAVKLPFLI-DHSWGDOPSA-N. The full InChI is InChI=1S/C55H50N4O/c1-2-3-4-5-6-7-8-9-19-38-60-43-28-26-42(27-29-43)55-50-36-34-48(58-50)53(40-22-15-11-16-23-40)46-32-30-44(56-46)52(39-20-13-10-14-21-39)45-31-33-47(57-45)54(41-24-17-12-18-25-41)49-35-37-51(55)59-49/h2,10-18,20-37,56,59H,1,3-9,19,38H2/b52-44-,52-45-,53-46-,53-48-,54-47-,54-49-,55-50-,55-51-.
What are the key properties of 5,10,15-triphenyl-20-(4-undec-10-enoxyphenyl)-21,23-dihydroporphyrin?
5,10,15-triphenyl-20-(4-undec-10-enoxyphenyl)-21,23-dihydroporphyrin has a molecular weight of 783.03 g/mol, XLogP of 15.01, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10,15-triphenyl-20-(4-undec-10-enoxyphenyl)-21,23-dihydroporphyrin is sourced from PubChem (CID 136883755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).