4-[[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]methyl]benzenethiol

C51H36N4OS — CID 136912126

IUPAC4-[[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]methyl]benzenethiol
SMILESSc1ccc(COc2ccc(-c3c4nc(c(-c5ccccc5)c5ccc([nH]5)c(-c5ccccc5)c5nc(c(-c6ccccc6)c6ccc3[nH]6)C=C5)C=C4)cc2)cc1
InChIInChI=1S/C51H36N4OS/c57-39-22-16-33(17-23-39)32-56-38-20-18-37(19-21-38)51-46-30-28-44(54-46)49(35-12-6-2-7-13-35)42-26-24-40(52-42)48(34-10-4-1-5-11-34)41-25-27-43(53-41)50(36-14-8-3-9-15-36)45-29-31-47(51)55-45/h1-31,52,55,57H,32H2/b48-40-,48-41-,49-42-,49-44-,50-43-,50-45-,51-46-,51-47-
InChIKeyNIBYMSZYYAWFTG-PRWUXVGQSA-N
MW752.94 g/mol
LogP13.19
Rot. Bonds7

About 4-[[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]methyl]benzenethiol

4-[[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]methyl]benzenethiol (PubChem CID 136912126) has the molecular formula C51H36N4OS and a molecular weight of 752.94 g/mol. Its IUPAC name is 4-[[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]methyl]benzenethiol.

Molecular Properties

Compound Name4-[[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]methyl]benzenethiol
PubChem CID136912126
Molecular FormulaC51H36N4OS
Molecular Weight752.94 g/mol
Exact Mass752.26
IUPAC Name4-[[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]methyl]benzenethiol
SMILESSc1ccc(COc2ccc(-c3c4nc(c(-c5ccccc5)c5ccc([nH]5)c(-c5ccccc5)c5nc(c(-c6ccccc6)c6ccc3[nH]6)C=C5)C=C4)cc2)cc1
InChIInChI=1S/C51H36N4OS/c57-39-22-16-33(17-23-39)32-56-38-20-18-37(19-21-38)51-46-30-28-44(54-46)49(35-12-6-2-7-13-35)42-26-24-40(52-42)48(34-10-4-1-5-11-34)41-25-27-43(53-41)50(36-14-8-3-9-15-36)45-29-31-47(51)55-45/h1-31,52,55,57H,32H2/b48-40-,48-41-,49-42-,49-44-,50-43-,50-45-,51-46-,51-47-
InChIKeyNIBYMSZYYAWFTG-PRWUXVGQSA-N
XLogP13.19
TPSA66.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.94
LogP ≤ 513.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

bis[4-[[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenyl]methoxy]phenyl]diazene
CID 101391246
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
5,10,15-triphenyl-20-(4-prop-2-enoxyphenyl)-21,23-dihydroporphyrin
CID 136732211
zinc 5-[4-(ethoxymethyl)phenyl]-10,15,20-triphenyl-21,23-dihydroporphyrin
CID 135782729
5,10,15,20-tetrakis[4-(naphthalen-1-ylmethoxy)phenyl]-21,23-dihydroporphyrin
CID 101494518
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
5,10,15,20-tetrakis[4-[[3,5-bis(prop-2-ynoxy)phenyl]methoxy]phenyl]-21,23-dihydroporphyrin
CID 132526208
5,10,15-triphenyl-20-(4-undec-10-enoxyphenyl)-21,23-dihydroporphyrin
CID 136883755
copper 5,10,15,20-tetraphenyl-21,22-dihydroporphyrin
CID 57348333
15-(4-methoxyphenyl)-10,20-bis(4-methylphenyl)-5-phenyl-21,22-dihydroporphyrin
CID 57355028

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]methyl]benzenethiol?
The IUPAC name of 4-[[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]methyl]benzenethiol (CID 136912126) is 4-[[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]methyl]benzenethiol.
What is the SMILES notation for 4-[[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]methyl]benzenethiol?
The canonical SMILES for 4-[[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]methyl]benzenethiol is Sc1ccc(COc2ccc(-c3c4nc(c(-c5ccccc5)c5ccc([nH]5)c(-c5ccccc5)c5nc(c(-c6ccccc6)c6ccc3[nH]6)C=C5)C=C4)cc2)cc1.
What is the InChIKey of 4-[[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]methyl]benzenethiol?
The InChIKey is NIBYMSZYYAWFTG-PRWUXVGQSA-N. The full InChI is InChI=1S/C51H36N4OS/c57-39-22-16-33(17-23-39)32-56-38-20-18-37(19-21-38)51-46-30-28-44(54-46)49(35-12-6-2-7-13-35)42-26-24-40(52-42)48(34-10-4-1-5-11-34)41-25-27-43(53-41)50(36-14-8-3-9-15-36)45-29-31-47(51)55-45/h1-31,52,55,57H,32H2/b48-40-,48-41-,49-42-,49-44-,50-43-,50-45-,51-46-,51-47-.
What are the key properties of 4-[[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]methyl]benzenethiol?
4-[[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]methyl]benzenethiol has a molecular weight of 752.94 g/mol, XLogP of 13.19, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)phenoxy]methyl]benzenethiol is sourced from PubChem (CID 136912126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).