3-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]propan-1-ol

C47H36N4O2 — CID 136693994

IUPAC3-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]propan-1-ol
SMILESOCCCOc1ccc(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C47H36N4O2/c52-29-10-30-53-35-19-17-34(18-20-35)47-42-27-25-40(50-42)45(32-13-6-2-7-14-32)38-23-21-36(48-38)44(31-11-4-1-5-12-31)37-22-24-39(49-37)46(33-15-8-3-9-16-33)41-26-28-43(47)51-41/h1-9,11-28,48,51-52H,10,29-30H2/b44-36-,44-37-,45-38-,45-40-,46-39-,46-41-,47-42-,47-43-
InChIKeyNVKKPMCTNPBWJB-ZQANTMHOSA-N
MW688.83 g/mol
LogP11.08
Rot. Bonds8

About 3-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]propan-1-ol

3-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]propan-1-ol (PubChem CID 136693994) has the molecular formula C47H36N4O2 and a molecular weight of 688.83 g/mol. Its IUPAC name is 3-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]propan-1-ol.

Molecular Properties

Compound Name3-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]propan-1-ol
PubChem CID136693994
Molecular FormulaC47H36N4O2
Molecular Weight688.83 g/mol
Exact Mass688.28
IUPAC Name3-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]propan-1-ol
SMILESOCCCOc1ccc(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C47H36N4O2/c52-29-10-30-53-35-19-17-34(18-20-35)47-42-27-25-40(50-42)45(32-13-6-2-7-14-32)38-23-21-36(48-38)44(31-11-4-1-5-12-31)37-22-24-39(49-37)46(33-15-8-3-9-16-33)41-26-28-43(47)51-41/h1-9,11-28,48,51-52H,10,29-30H2/b44-36-,44-37-,45-38-,45-40-,46-39-,46-41-,47-42-,47-43-
InChIKeyNVKKPMCTNPBWJB-ZQANTMHOSA-N
XLogP11.08
TPSA86.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.83
LogP ≤ 511.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[4-[15-[4-(5-hydroxypentoxy)phenyl]-10,20-diphenyl-21,23-dihydroporphyrin-5-yl]phenoxy]pentan-1-ol
CID 136753079
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
3-[4-(10,15,20-tripyridin-4-yl-21,22-dihydroporphyrin-5-yl)phenoxy]propan-1-ol
CID 10394898
5,10,15-tris(4-octoxyphenyl)-20-phenyl-21,23-dihydroporphyrin
CID 136819984
5,10,15-triphenyl-20-(4-undec-10-enoxyphenyl)-21,23-dihydroporphyrin
CID 136883755
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-triphenyl-20-(4-prop-2-enoxyphenyl)-21,23-dihydroporphyrin
CID 136732211
4-[[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]methyl]benzenethiol
CID 136912126
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
4-[10,15,20-tris(4-octadecoxyphenyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 136916252

Frequently Asked Questions

What is the IUPAC name of 3-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]propan-1-ol?
The IUPAC name of 3-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]propan-1-ol (CID 136693994) is 3-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]propan-1-ol.
What is the SMILES notation for 3-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]propan-1-ol?
The canonical SMILES for 3-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]propan-1-ol is OCCCOc1ccc(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1.
What is the InChIKey of 3-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]propan-1-ol?
The InChIKey is NVKKPMCTNPBWJB-ZQANTMHOSA-N. The full InChI is InChI=1S/C47H36N4O2/c52-29-10-30-53-35-19-17-34(18-20-35)47-42-27-25-40(50-42)45(32-13-6-2-7-14-32)38-23-21-36(48-38)44(31-11-4-1-5-12-31)37-22-24-39(49-37)46(33-15-8-3-9-16-33)41-26-28-43(47)51-41/h1-9,11-28,48,51-52H,10,29-30H2/b44-36-,44-37-,45-38-,45-40-,46-39-,46-41-,47-42-,47-43-.
What are the key properties of 3-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]propan-1-ol?
3-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]propan-1-ol has a molecular weight of 688.83 g/mol, XLogP of 11.08, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]propan-1-ol is sourced from PubChem (CID 136693994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).