3-[4-(10,15,20-tripyridin-4-yl-21,22-dihydroporphyrin-5-yl)phenoxy]propan-1-ol

C44H33N7O2 — CID 10394898

IUPAC3-[4-(10,15,20-tripyridin-4-yl-21,22-dihydroporphyrin-5-yl)phenoxy]propan-1-ol
SMILESOCCCOc1ccc(-c2c3ccc([nH]3)c(-c3ccncc3)c3nc(c(-c4ccncc4)c4nc(c(-c5ccncc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C44H33N7O2/c52-26-1-27-53-32-4-2-28(3-5-32)41-33-6-8-35(48-33)42(29-14-20-45-21-15-29)37-10-12-39(50-37)44(31-18-24-47-25-19-31)40-13-11-38(51-40)43(30-16-22-46-23-17-30)36-9-7-34(41)49-36/h2-25,48-49,52H,1,26-27H2/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-
InChIKeyYPXFNLRGLNVVJP-LWQDQPMZSA-N
MW691.80 g/mol
LogP9.27
Rot. Bonds8

About 3-[4-(10,15,20-tripyridin-4-yl-21,22-dihydroporphyrin-5-yl)phenoxy]propan-1-ol

3-[4-(10,15,20-tripyridin-4-yl-21,22-dihydroporphyrin-5-yl)phenoxy]propan-1-ol (PubChem CID 10394898) has the molecular formula C44H33N7O2 and a molecular weight of 691.80 g/mol. Its IUPAC name is 3-[4-(10,15,20-tripyridin-4-yl-21,22-dihydroporphyrin-5-yl)phenoxy]propan-1-ol.

Molecular Properties

Compound Name3-[4-(10,15,20-tripyridin-4-yl-21,22-dihydroporphyrin-5-yl)phenoxy]propan-1-ol
PubChem CID10394898
Molecular FormulaC44H33N7O2
Molecular Weight691.80 g/mol
Exact Mass691.27
IUPAC Name3-[4-(10,15,20-tripyridin-4-yl-21,22-dihydroporphyrin-5-yl)phenoxy]propan-1-ol
SMILESOCCCOc1ccc(-c2c3ccc([nH]3)c(-c3ccncc3)c3nc(c(-c4ccncc4)c4nc(c(-c5ccncc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C44H33N7O2/c52-26-1-27-53-32-4-2-28(3-5-32)41-33-6-8-35(48-33)42(29-14-20-45-21-15-29)37-10-12-39(50-37)44(31-18-24-47-25-19-31)40-13-11-38(51-40)43(30-16-22-46-23-17-30)36-9-7-34(41)49-36/h2-25,48-49,52H,1,26-27H2/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-
InChIKeyYPXFNLRGLNVVJP-LWQDQPMZSA-N
XLogP9.27
TPSA125.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.80
LogP ≤ 59.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[4-(10,15,20-tripyridin-4-yl-21,22-dihydroporphyrin-5-yl)phenoxy]propan-1-ol with MolForge

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Related Compounds

3-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]propan-1-ol
CID 136693994
5,15-bis(4-octadecoxyphenyl)-10,20-dipyridin-4-yl-21,23-dihydroporphyrin
CID 136754426
5-[4-[15-[4-(5-hydroxypentoxy)phenyl]-10,20-diphenyl-21,23-dihydroporphyrin-5-yl]phenoxy]pentan-1-ol
CID 136753079
5,10,15,20-tetrakis(4-octoxyphenyl)-21,22-dihydroporphyrin
CID 11228608
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
2-[2-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]ethoxy]ethanol
CID 137254418
5-(4-iodophenyl)-15-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-10,20-dipyridin-4-yl-21,23-dihydroporphyrin
CID 137274124
copper trimethyl-[3-[4-[10,15,20-tris[4-[3-(trimethylazaniumyl)propoxy]phenyl]-21,22-dihydroporphyrin-5-yl]phenoxy]propyl]azanium
CID 10011498
tetrapotassium;4-[4-[10,15,20-tris[4-(3-carboxylatopropoxy)phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]butanoate
CID 136832974
5,10,15,20-tetrakis[4-(10-pyrazin-2-yldecoxy)phenyl]-21,23-dihydroporphyrin
CID 101476899
trimethyl-[4-[4-[10,15,20-tris[4-[4-(trimethylazaniumyl)butoxy]phenyl]-21,23-dihydroporphyrin-5-yl]phenoxy]butyl]azanium
CID 136707614
5,15-bis(4-ethynylphenyl)-10,20-dipyridin-4-yl-21,23-dihydroporphyrin
CID 137274122

Frequently Asked Questions

What is the IUPAC name of 3-[4-(10,15,20-tripyridin-4-yl-21,22-dihydroporphyrin-5-yl)phenoxy]propan-1-ol?
The IUPAC name of 3-[4-(10,15,20-tripyridin-4-yl-21,22-dihydroporphyrin-5-yl)phenoxy]propan-1-ol (CID 10394898) is 3-[4-(10,15,20-tripyridin-4-yl-21,22-dihydroporphyrin-5-yl)phenoxy]propan-1-ol.
What is the SMILES notation for 3-[4-(10,15,20-tripyridin-4-yl-21,22-dihydroporphyrin-5-yl)phenoxy]propan-1-ol?
The canonical SMILES for 3-[4-(10,15,20-tripyridin-4-yl-21,22-dihydroporphyrin-5-yl)phenoxy]propan-1-ol is OCCCOc1ccc(-c2c3ccc([nH]3)c(-c3ccncc3)c3nc(c(-c4ccncc4)c4nc(c(-c5ccncc5)c5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of 3-[4-(10,15,20-tripyridin-4-yl-21,22-dihydroporphyrin-5-yl)phenoxy]propan-1-ol?
The InChIKey is YPXFNLRGLNVVJP-LWQDQPMZSA-N. The full InChI is InChI=1S/C44H33N7O2/c52-26-1-27-53-32-4-2-28(3-5-32)41-33-6-8-35(48-33)42(29-14-20-45-21-15-29)37-10-12-39(50-37)44(31-18-24-47-25-19-31)40-13-11-38(51-40)43(30-16-22-46-23-17-30)36-9-7-34(41)49-36/h2-25,48-49,52H,1,26-27H2/b41-33-,41-34-,42-35-,42-37-,43-36-,43-38-,44-39-,44-40-.
What are the key properties of 3-[4-(10,15,20-tripyridin-4-yl-21,22-dihydroporphyrin-5-yl)phenoxy]propan-1-ol?
3-[4-(10,15,20-tripyridin-4-yl-21,22-dihydroporphyrin-5-yl)phenoxy]propan-1-ol has a molecular weight of 691.80 g/mol, XLogP of 9.27, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(10,15,20-tripyridin-4-yl-21,22-dihydroporphyrin-5-yl)phenoxy]propan-1-ol is sourced from PubChem (CID 10394898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).