(1S,4R,9R,11S,14R,16S,19R)-5,10,15,20-tetrakis(thiolan-3-yl)-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24-tetracosahydroporphyrin

C36H60N4S4 — CID 59999859

IUPAC(1S,4R,9R,11S,14R,16S,19R)-5,10,15,20-tetrakis(thiolan-3-yl)-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24-tetracosahydroporphyrin
SMILESC1CC(C2C3CC[C@@H](N3)C(C3CCSC3)[C@@H]3CC[C@@H](N3)C(C3CCSC3)[C@@H]3CC[C@@H](N3)C(C3CCSC3)[C@@H]3CC[C@H]2N3)CS1
InChIInChI=1S/C36H60N4S4/c1-2-26-34(22-10-14-42-18-22)28-5-6-30(39-28)36(24-12-16-44-20-24)32-8-7-31(40-32)35(23-11-15-43-19-23)29-4-3-27(38-29)33(25(1)37-26)21-9-13-41-17-21/h21-40H,1-20H2/t21?,22?,23?,24?,25-,26+,27+,28-,29-,30+,31+,32?,33?,34?,35?,36?/m0/s1
InChIKeyQZHQCYJPJCGJCL-WHXBRZNCSA-N
MW677.17 g/mol
LogP5.96
Rot. Bonds4

About (1S,4R,9R,11S,14R,16S,19R)-5,10,15,20-tetrakis(thiolan-3-yl)-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24-tetracosahydroporphyrin

(1S,4R,9R,11S,14R,16S,19R)-5,10,15,20-tetrakis(thiolan-3-yl)-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24-tetracosahydroporphyrin (PubChem CID 59999859) has the molecular formula C36H60N4S4 and a molecular weight of 677.17 g/mol. Its IUPAC name is (1S,4R,9R,11S,14R,16S,19R)-5,10,15,20-tetrakis(thiolan-3-yl)-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24-tetracosahydroporphyrin.

Molecular Properties

Compound Name(1S,4R,9R,11S,14R,16S,19R)-5,10,15,20-tetrakis(thiolan-3-yl)-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24-tetracosahydroporphyrin
PubChem CID59999859
Molecular FormulaC36H60N4S4
Molecular Weight677.17 g/mol
Exact Mass676.37
IUPAC Name(1S,4R,9R,11S,14R,16S,19R)-5,10,15,20-tetrakis(thiolan-3-yl)-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24-tetracosahydroporphyrin
SMILESC1CC(C2C3CC[C@@H](N3)C(C3CCSC3)[C@@H]3CC[C@@H](N3)C(C3CCSC3)[C@@H]3CC[C@@H](N3)C(C3CCSC3)[C@@H]3CC[C@H]2N3)CS1
InChIInChI=1S/C36H60N4S4/c1-2-26-34(22-10-14-42-18-22)28-5-6-30(39-28)36(24-12-16-44-20-24)32-8-7-31(40-32)35(23-11-15-43-19-23)29-4-3-27(38-29)33(25(1)37-26)21-9-13-41-17-21/h21-40H,1-20H2/t21?,22?,23?,24?,25-,26+,27+,28-,29-,30+,31+,32?,33?,34?,35?,36?/m0/s1
InChIKeyQZHQCYJPJCGJCL-WHXBRZNCSA-N
XLogP5.96
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.17
LogP ≤ 55.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (1S,4R,9R,11S,14R,16S,19R)-5,10,15,20-tetrakis(thiolan-3-yl)-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24-tetracosahydroporphyrin with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,9R,11S,14R,16S,19R)-5,10,15,20-tetrakis(thiolan-3-yl)-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24-tetracosahydroporphyrin?
The IUPAC name of (1S,4R,9R,11S,14R,16S,19R)-5,10,15,20-tetrakis(thiolan-3-yl)-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24-tetracosahydroporphyrin (CID 59999859) is (1S,4R,9R,11S,14R,16S,19R)-5,10,15,20-tetrakis(thiolan-3-yl)-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24-tetracosahydroporphyrin.
What is the SMILES notation for (1S,4R,9R,11S,14R,16S,19R)-5,10,15,20-tetrakis(thiolan-3-yl)-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24-tetracosahydroporphyrin?
The canonical SMILES for (1S,4R,9R,11S,14R,16S,19R)-5,10,15,20-tetrakis(thiolan-3-yl)-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24-tetracosahydroporphyrin is C1CC(C2C3CC[C@@H](N3)C(C3CCSC3)[C@@H]3CC[C@@H](N3)C(C3CCSC3)[C@@H]3CC[C@@H](N3)C(C3CCSC3)[C@@H]3CC[C@H]2N3)CS1.
What is the InChIKey of (1S,4R,9R,11S,14R,16S,19R)-5,10,15,20-tetrakis(thiolan-3-yl)-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24-tetracosahydroporphyrin?
The InChIKey is QZHQCYJPJCGJCL-WHXBRZNCSA-N. The full InChI is InChI=1S/C36H60N4S4/c1-2-26-34(22-10-14-42-18-22)28-5-6-30(39-28)36(24-12-16-44-20-24)32-8-7-31(40-32)35(23-11-15-43-19-23)29-4-3-27(38-29)33(25(1)37-26)21-9-13-41-17-21/h21-40H,1-20H2/t21?,22?,23?,24?,25-,26+,27+,28-,29-,30+,31+,32?,33?,34?,35?,36?/m0/s1.
What are the key properties of (1S,4R,9R,11S,14R,16S,19R)-5,10,15,20-tetrakis(thiolan-3-yl)-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24-tetracosahydroporphyrin?
(1S,4R,9R,11S,14R,16S,19R)-5,10,15,20-tetrakis(thiolan-3-yl)-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24-tetracosahydroporphyrin has a molecular weight of 677.17 g/mol, XLogP of 5.96, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,9R,11S,14R,16S,19R)-5,10,15,20-tetrakis(thiolan-3-yl)-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24-tetracosahydroporphyrin is sourced from PubChem (CID 59999859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).