5,10,15-triphenyl-20-(4-prop-2-enoxyphenyl)-21,23-dihydroporphyrin

C47H34N4O — CID 136732211

IUPAC5,10,15-triphenyl-20-(4-prop-2-enoxyphenyl)-21,23-dihydroporphyrin
SMILESC=CCOc1ccc(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C47H34N4O/c1-2-30-52-35-20-18-34(19-21-35)47-42-28-26-40(50-42)45(32-14-8-4-9-15-32)38-24-22-36(48-38)44(31-12-6-3-7-13-31)37-23-25-39(49-37)46(33-16-10-5-11-17-33)41-27-29-43(47)51-41/h2-29,48,51H,1,30H2/b44-36-,44-37-,45-38-,45-40-,46-39-,46-41-,47-42-,47-43-
InChIKeyWWQKQIZLTYNGFX-ZQANTMHOSA-N
MW670.82 g/mol
LogP11.89
Rot. Bonds7

About 5,10,15-triphenyl-20-(4-prop-2-enoxyphenyl)-21,23-dihydroporphyrin

5,10,15-triphenyl-20-(4-prop-2-enoxyphenyl)-21,23-dihydroporphyrin (PubChem CID 136732211) has the molecular formula C47H34N4O and a molecular weight of 670.82 g/mol. Its IUPAC name is 5,10,15-triphenyl-20-(4-prop-2-enoxyphenyl)-21,23-dihydroporphyrin.

Molecular Properties

Compound Name5,10,15-triphenyl-20-(4-prop-2-enoxyphenyl)-21,23-dihydroporphyrin
PubChem CID136732211
Molecular FormulaC47H34N4O
Molecular Weight670.82 g/mol
Exact Mass670.27
IUPAC Name5,10,15-triphenyl-20-(4-prop-2-enoxyphenyl)-21,23-dihydroporphyrin
SMILESC=CCOc1ccc(-c2c3nc(c(-c4ccccc4)c4ccc([nH]4)c(-c4ccccc4)c4nc(c(-c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIInChI=1S/C47H34N4O/c1-2-30-52-35-20-18-34(19-21-35)47-42-28-26-40(50-42)45(32-14-8-4-9-15-32)38-24-22-36(48-38)44(31-12-6-3-7-13-31)37-23-25-39(49-37)46(33-16-10-5-11-17-33)41-27-29-43(47)51-41/h2-29,48,51H,1,30H2/b44-36-,44-37-,45-38-,45-40-,46-39-,46-41-,47-42-,47-43-
InChIKeyWWQKQIZLTYNGFX-ZQANTMHOSA-N
XLogP11.89
TPSA66.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.82
LogP ≤ 511.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5,10,15-triphenyl-20-(4-undec-10-enoxyphenyl)-21,23-dihydroporphyrin
CID 136883755
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
3-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]propan-1-ol
CID 136693994
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
bis[4-[[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]methoxy]phenyl]diazene
CID 101391246
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
2-[2-[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]ethoxy]ethanol
CID 137254418
4-[[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]methyl]benzenethiol
CID 136912126
copper 5,10,15,20-tetraphenyl-21,22-dihydroporphyrin
CID 57348333
5,10,15-triphenyl-20-[4-[[4-(1-propylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methoxy]phenyl]-21,23-dihydroporphyrin
CID 140635987
15-(4-methoxyphenyl)-10,20-bis(4-methylphenyl)-5-phenyl-21,22-dihydroporphyrin
CID 57355028

Frequently Asked Questions

What is the IUPAC name of 5,10,15-triphenyl-20-(4-prop-2-enoxyphenyl)-21,23-dihydroporphyrin?
The IUPAC name of 5,10,15-triphenyl-20-(4-prop-2-enoxyphenyl)-21,23-dihydroporphyrin (CID 136732211) is 5,10,15-triphenyl-20-(4-prop-2-enoxyphenyl)-21,23-dihydroporphyrin.
What is the SMILES notation for 5,10,15-triphenyl-20-(4-prop-2-enoxyphenyl)-21,23-dihydroporphyrin?
The canonical SMILES for 5,10,15-triphenyl-20-(4-prop-2-enoxyphenyl)-21,23-dihydroporphyrin is C=CCOc1ccc(-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-prop-2-enoxyphenyl)-21,23-dihydroporphyrin?
The InChIKey is WWQKQIZLTYNGFX-ZQANTMHOSA-N. The full InChI is InChI=1S/C47H34N4O/c1-2-30-52-35-20-18-34(19-21-35)47-42-28-26-40(50-42)45(32-14-8-4-9-15-32)38-24-22-36(48-38)44(31-12-6-3-7-13-31)37-23-25-39(49-37)46(33-16-10-5-11-17-33)41-27-29-43(47)51-41/h2-29,48,51H,1,30H2/b44-36-,44-37-,45-38-,45-40-,46-39-,46-41-,47-42-,47-43-.
What are the key properties of 5,10,15-triphenyl-20-(4-prop-2-enoxyphenyl)-21,23-dihydroporphyrin?
5,10,15-triphenyl-20-(4-prop-2-enoxyphenyl)-21,23-dihydroporphyrin has a molecular weight of 670.82 g/mol, XLogP of 11.89, 7 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-prop-2-enoxyphenyl)-21,23-dihydroporphyrin is sourced from PubChem (CID 136732211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).