4,10,19,25-tetrathiatricyclo[26.2.2.213,16]tetratriaconta-1(31),13,15,28(32),29,33-hexaen-2,11,17,26-tetrayne

C30H28S4 — CID 102589937

IUPAC4,10,19,25-tetrathiatricyclo[26.2.2.213,16]tetratriaconta-1(31),13,15,28(32),29,33-hexaen-2,11,17,26-tetrayne
SMILESC1#Cc2ccc(cc2)C#CSCCCCCSC#Cc2ccc(cc2)C#CSCCCCCS1
InChIInChI=1S/C30H28S4/c1-3-19-31-23-15-27-7-11-29(12-8-27)17-25-33-21-5-2-6-22-34-26-18-30-13-9-28(10-14-30)16-24-32-20-4-1/h7-14H,1-6,19-22H2
InChIKeySWPSSIGRMGSLOC-UHFFFAOYSA-N
MW516.82 g/mol
LogP7.91
Rot. Bonds

About 4,10,19,25-tetrathiatricyclo[26.2.2.213,16]tetratriaconta-1(31),13,15,28(32),29,33-hexaen-2,11,17,26-tetrayne

4,10,19,25-tetrathiatricyclo[26.2.2.213,16]tetratriaconta-1(31),13,15,28(32),29,33-hexaen-2,11,17,26-tetrayne (PubChem CID 102589937) has the molecular formula C30H28S4 and a molecular weight of 516.82 g/mol. Its IUPAC name is 4,10,19,25-tetrathiatricyclo[26.2.2.213,16]tetratriaconta-1(31),13,15,28(32),29,33-hexaen-2,11,17,26-tetrayne.

Molecular Properties

Compound Name4,10,19,25-tetrathiatricyclo[26.2.2.213,16]tetratriaconta-1(31),13,15,28(32),29,33-hexaen-2,11,17,26-tetrayne
PubChem CID102589937
Molecular FormulaC30H28S4
Molecular Weight516.82 g/mol
Exact Mass516.11
IUPAC Name4,10,19,25-tetrathiatricyclo[26.2.2.213,16]tetratriaconta-1(31),13,15,28(32),29,33-hexaen-2,11,17,26-tetrayne
SMILESC1#Cc2ccc(cc2)C#CSCCCCCSC#Cc2ccc(cc2)C#CSCCCCCS1
InChIInChI=1S/C30H28S4/c1-3-19-31-23-15-27-7-11-29(12-8-27)17-25-33-21-5-2-6-22-34-26-18-30-13-9-28(10-14-30)16-24-32-20-4-1/h7-14H,1-6,19-22H2
InChIKeySWPSSIGRMGSLOC-UHFFFAOYSA-N
XLogP7.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.82
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4,10,19,25-tetrathiatricyclo[26.2.2.213,16]tetratriaconta-1(31),13,15,28(32),29,33-hexaen-2,11,17,26-tetrayne with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,10,19,25-tetrathiatricyclo[26.2.2.213,16]tetratriaconta-1(31),13,15,28(32),29,33-hexaen-2,11,17,26-tetrayne?
The IUPAC name of 4,10,19,25-tetrathiatricyclo[26.2.2.213,16]tetratriaconta-1(31),13,15,28(32),29,33-hexaen-2,11,17,26-tetrayne (CID 102589937) is 4,10,19,25-tetrathiatricyclo[26.2.2.213,16]tetratriaconta-1(31),13,15,28(32),29,33-hexaen-2,11,17,26-tetrayne.
What is the SMILES notation for 4,10,19,25-tetrathiatricyclo[26.2.2.213,16]tetratriaconta-1(31),13,15,28(32),29,33-hexaen-2,11,17,26-tetrayne?
The canonical SMILES for 4,10,19,25-tetrathiatricyclo[26.2.2.213,16]tetratriaconta-1(31),13,15,28(32),29,33-hexaen-2,11,17,26-tetrayne is C1#Cc2ccc(cc2)C#CSCCCCCSC#Cc2ccc(cc2)C#CSCCCCCS1.
What is the InChIKey of 4,10,19,25-tetrathiatricyclo[26.2.2.213,16]tetratriaconta-1(31),13,15,28(32),29,33-hexaen-2,11,17,26-tetrayne?
The InChIKey is SWPSSIGRMGSLOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28S4/c1-3-19-31-23-15-27-7-11-29(12-8-27)17-25-33-21-5-2-6-22-34-26-18-30-13-9-28(10-14-30)16-24-32-20-4-1/h7-14H,1-6,19-22H2.
What are the key properties of 4,10,19,25-tetrathiatricyclo[26.2.2.213,16]tetratriaconta-1(31),13,15,28(32),29,33-hexaen-2,11,17,26-tetrayne?
4,10,19,25-tetrathiatricyclo[26.2.2.213,16]tetratriaconta-1(31),13,15,28(32),29,33-hexaen-2,11,17,26-tetrayne has a molecular weight of 516.82 g/mol, XLogP of 7.91, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,10,19,25-tetrathiatricyclo[26.2.2.213,16]tetratriaconta-1(31),13,15,28(32),29,33-hexaen-2,11,17,26-tetrayne is sourced from PubChem (CID 102589937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).