7-[(E)-2-(2,5-dithiophen-2-ylthiophen-3-yl)ethenyl]-5,10,15,20-tetraphenyl-21,23-dihydroporphyrin

C58H38N4S3 — CID 23250040

IUPAC7-[(E)-2-(2,5-dithiophen-2-ylthiophen-3-yl)ethenyl]-5,10,15,20-tetraphenyl-21,23-dihydroporphyrin
SMILESC1=Cc2nc1c(-c1ccccc1)c1ccc([nH]1)c(-c1ccccc1)c1nc(c(-c3ccccc3)c3ccc([nH]3)c2-c2ccccc2)C(/C=C/c2cc(-c3cccs3)sc2-c2cccs2)=C1
InChIInChI=1S/C58H38N4S3/c1-5-15-37(16-6-1)53-43-27-28-44(59-43)54(38-17-7-2-8-18-38)46-31-32-48(61-46)56(40-21-11-4-12-22-40)57-41(35-49(62-57)55(39-19-9-3-10-20-39)47-30-29-45(53)60-47)25-26-42-36-52(50-23-13-33-63-50)65-58(42)51-24-14-34-64-51/h1-36,60-61H/b26-25+,53-43-,53-45-,54-44-,54-46-,55-47-,55-49-,56-48-,57-56-
InChIKeyAADNELGSHLAPCF-OIUUUOBTSA-N
MW887.17 g/mol
LogP16.93
Rot. Bonds8

About 7-[(E)-2-(2,5-dithiophen-2-ylthiophen-3-yl)ethenyl]-5,10,15,20-tetraphenyl-21,23-dihydroporphyrin

7-[(E)-2-(2,5-dithiophen-2-ylthiophen-3-yl)ethenyl]-5,10,15,20-tetraphenyl-21,23-dihydroporphyrin (PubChem CID 23250040) has the molecular formula C58H38N4S3 and a molecular weight of 887.17 g/mol. Its IUPAC name is 7-[(E)-2-(2,5-dithiophen-2-ylthiophen-3-yl)ethenyl]-5,10,15,20-tetraphenyl-21,23-dihydroporphyrin.

Molecular Properties

Compound Name7-[(E)-2-(2,5-dithiophen-2-ylthiophen-3-yl)ethenyl]-5,10,15,20-tetraphenyl-21,23-dihydroporphyrin
PubChem CID23250040
Molecular FormulaC58H38N4S3
Molecular Weight887.17 g/mol
Exact Mass886.23
IUPAC Name7-[(E)-2-(2,5-dithiophen-2-ylthiophen-3-yl)ethenyl]-5,10,15,20-tetraphenyl-21,23-dihydroporphyrin
SMILESC1=Cc2nc1c(-c1ccccc1)c1ccc([nH]1)c(-c1ccccc1)c1nc(c(-c3ccccc3)c3ccc([nH]3)c2-c2ccccc2)C(/C=C/c2cc(-c3cccs3)sc2-c2cccs2)=C1
InChIInChI=1S/C58H38N4S3/c1-5-15-37(16-6-1)53-43-27-28-44(59-43)54(38-17-7-2-8-18-38)46-31-32-48(61-46)56(40-21-11-4-12-22-40)57-41(35-49(62-57)55(39-19-9-3-10-20-39)47-30-29-45(53)60-47)25-26-42-36-52(50-23-13-33-63-50)65-58(42)51-24-14-34-64-51/h1-36,60-61H/b26-25+,53-43-,53-45-,54-44-,54-46-,55-47-,55-49-,56-48-,57-56-
InChIKeyAADNELGSHLAPCF-OIUUUOBTSA-N
XLogP16.93
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500887.17
LogP ≤ 516.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5,10-diphenyl-15,20-dithiophen-2-yl-21,22-dihydroporphyrin
CID 10371773
7-bromo-5,10,15,20-tetraphenyl-21,23-dihydroporphyrin
CID 135414314
4-(10,15,20-trithiophen-2-yl-21,23-dihydroporphyrin-5-yl)aniline
CID 135847921
5,10,15,20-tetraphenyl-7-(4-pyridin-4-ylpyridin-1-ium-1-yl)-21,23-dihydroporphyrin perchlorate
CID 135450913
copper 5,10,15,20-tetraphenyl-21,22-dihydroporphyrin
CID 57348333
4-(10,15,20-trithiophen-2-yl-21,23-dihydroporphyrin-5-yl)benzoic acid
CID 136868448
5,10,15-triphenyl-20-pyridin-4-yl-21,23-dihydroporphyrin
CID 135403354
5-[(E)-2-iodoethenyl]-10,15,20-triphenyl-21,23-dihydroporphyrin
CID 136863679
manganese(3+);5,10,15,20-tetraphenyl-21,22-dihydroporphyrin;trichloride
CID 11657844
15-[(E)-2-bromoethenyl]-10,20-diphenyl-21,22-dihydroporphyrin
CID 10769334
5-[3,5-dimethyl-6-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)pyrazin-2-yl]-10,15,20-triphenyl-21,23-dihydroporphyrin
CID 101445463
5,10,15,20-tetraphenyl-2-[(E)-2-thiophen-3-ylethenyl]-21,23-dihydroporphyrin
CID 135458064

Frequently Asked Questions

What is the IUPAC name of 7-[(E)-2-(2,5-dithiophen-2-ylthiophen-3-yl)ethenyl]-5,10,15,20-tetraphenyl-21,23-dihydroporphyrin?
The IUPAC name of 7-[(E)-2-(2,5-dithiophen-2-ylthiophen-3-yl)ethenyl]-5,10,15,20-tetraphenyl-21,23-dihydroporphyrin (CID 23250040) is 7-[(E)-2-(2,5-dithiophen-2-ylthiophen-3-yl)ethenyl]-5,10,15,20-tetraphenyl-21,23-dihydroporphyrin.
What is the SMILES notation for 7-[(E)-2-(2,5-dithiophen-2-ylthiophen-3-yl)ethenyl]-5,10,15,20-tetraphenyl-21,23-dihydroporphyrin?
The canonical SMILES for 7-[(E)-2-(2,5-dithiophen-2-ylthiophen-3-yl)ethenyl]-5,10,15,20-tetraphenyl-21,23-dihydroporphyrin is C1=Cc2nc1c(-c1ccccc1)c1ccc([nH]1)c(-c1ccccc1)c1nc(c(-c3ccccc3)c3ccc([nH]3)c2-c2ccccc2)C(/C=C/c2cc(-c3cccs3)sc2-c2cccs2)=C1.
What is the InChIKey of 7-[(E)-2-(2,5-dithiophen-2-ylthiophen-3-yl)ethenyl]-5,10,15,20-tetraphenyl-21,23-dihydroporphyrin?
The InChIKey is AADNELGSHLAPCF-OIUUUOBTSA-N. The full InChI is InChI=1S/C58H38N4S3/c1-5-15-37(16-6-1)53-43-27-28-44(59-43)54(38-17-7-2-8-18-38)46-31-32-48(61-46)56(40-21-11-4-12-22-40)57-41(35-49(62-57)55(39-19-9-3-10-20-39)47-30-29-45(53)60-47)25-26-42-36-52(50-23-13-33-63-50)65-58(42)51-24-14-34-64-51/h1-36,60-61H/b26-25+,53-43-,53-45-,54-44-,54-46-,55-47-,55-49-,56-48-,57-56-.
What are the key properties of 7-[(E)-2-(2,5-dithiophen-2-ylthiophen-3-yl)ethenyl]-5,10,15,20-tetraphenyl-21,23-dihydroporphyrin?
7-[(E)-2-(2,5-dithiophen-2-ylthiophen-3-yl)ethenyl]-5,10,15,20-tetraphenyl-21,23-dihydroporphyrin has a molecular weight of 887.17 g/mol, XLogP of 16.93, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(E)-2-(2,5-dithiophen-2-ylthiophen-3-yl)ethenyl]-5,10,15,20-tetraphenyl-21,23-dihydroporphyrin is sourced from PubChem (CID 23250040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).