5,10,15,20-tetrathiophen-2-yl-21,23-dihydroporphyrin

C36H22N4S4 — CID 135415698

IUPAC5,10,15,20-tetrathiophen-2-yl-21,23-dihydroporphyrin
SMILESC1=Cc2nc1c(-c1cccs1)c1ccc([nH]1)c(-c1cccs1)c1nc(c(-c3cccs3)c3ccc([nH]3)c2-c2cccs2)C=C1
InChIInChI=1S/C36H22N4S4/c1-5-29(41-17-1)33-21-9-11-23(37-21)34(30-6-2-18-42-30)25-13-15-27(39-25)36(32-8-4-20-44-32)28-16-14-26(40-28)35(31-7-3-19-43-31)24-12-10-22(33)38-24/h1-20,37,40H/b33-21+,33-22+,34-23+,34-25+,35-24+,35-26+,36-27+,36-28+
InChIKeyQTBZIEZZDWDDFD-DVBRDLRJSA-N
MW638.87 g/mol
LogP11.57
Rot. Bonds4

About 5,10,15,20-tetrathiophen-2-yl-21,23-dihydroporphyrin

5,10,15,20-tetrathiophen-2-yl-21,23-dihydroporphyrin (PubChem CID 135415698) has the molecular formula C36H22N4S4 and a molecular weight of 638.87 g/mol. Its IUPAC name is 5,10,15,20-tetrathiophen-2-yl-21,23-dihydroporphyrin.

Molecular Properties

Compound Name5,10,15,20-tetrathiophen-2-yl-21,23-dihydroporphyrin
PubChem CID135415698
Molecular FormulaC36H22N4S4
Molecular Weight638.87 g/mol
Exact Mass638.07
IUPAC Name5,10,15,20-tetrathiophen-2-yl-21,23-dihydroporphyrin
SMILESC1=Cc2nc1c(-c1cccs1)c1ccc([nH]1)c(-c1cccs1)c1nc(c(-c3cccs3)c3ccc([nH]3)c2-c2cccs2)C=C1
InChIInChI=1S/C36H22N4S4/c1-5-29(41-17-1)33-21-9-11-23(37-21)34(30-6-2-18-42-30)25-13-15-27(39-25)36(32-8-4-20-44-32)28-16-14-26(40-28)35(31-7-3-19-43-31)24-12-10-22(33)38-24/h1-20,37,40H/b33-21+,33-22+,34-23+,34-25+,35-24+,35-26+,36-27+,36-28+
InChIKeyQTBZIEZZDWDDFD-DVBRDLRJSA-N
XLogP11.57
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.87
LogP ≤ 511.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5,10,15,20-tetrathiophen-2-yl-21,23-dihydroporphyrin?
The IUPAC name of 5,10,15,20-tetrathiophen-2-yl-21,23-dihydroporphyrin (CID 135415698) is 5,10,15,20-tetrathiophen-2-yl-21,23-dihydroporphyrin.
What is the SMILES notation for 5,10,15,20-tetrathiophen-2-yl-21,23-dihydroporphyrin?
The canonical SMILES for 5,10,15,20-tetrathiophen-2-yl-21,23-dihydroporphyrin is C1=Cc2nc1c(-c1cccs1)c1ccc([nH]1)c(-c1cccs1)c1nc(c(-c3cccs3)c3ccc([nH]3)c2-c2cccs2)C=C1.
What is the InChIKey of 5,10,15,20-tetrathiophen-2-yl-21,23-dihydroporphyrin?
The InChIKey is QTBZIEZZDWDDFD-DVBRDLRJSA-N. The full InChI is InChI=1S/C36H22N4S4/c1-5-29(41-17-1)33-21-9-11-23(37-21)34(30-6-2-18-42-30)25-13-15-27(39-25)36(32-8-4-20-44-32)28-16-14-26(40-28)35(31-7-3-19-43-31)24-12-10-22(33)38-24/h1-20,37,40H/b33-21+,33-22+,34-23+,34-25+,35-24+,35-26+,36-27+,36-28+.
What are the key properties of 5,10,15,20-tetrathiophen-2-yl-21,23-dihydroporphyrin?
5,10,15,20-tetrathiophen-2-yl-21,23-dihydroporphyrin has a molecular weight of 638.87 g/mol, XLogP of 11.57, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10,15,20-tetrathiophen-2-yl-21,23-dihydroporphyrin is sourced from PubChem (CID 135415698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).