4-[5-(3-thiatricyclo[5.2.2.02,6]undeca-2(6),4-dien-4-yl)thiophen-2-yl]-3-thiatricyclo[5.2.2.02,6]undeca-2(6),4-diene

C24H24S3 — CID 101376358

IUPAC4-[5-(3-thiatricyclo[5.2.2.02,6]undeca-2(6),4-dien-4-yl)thiophen-2-yl]-3-thiatricyclo[5.2.2.02,6]undeca-2(6),4-diene
SMILESc1cc(-c2cc3c(s2)C2CCC3CC2)sc1-c1cc2c(s1)C1CCC2CC1
InChIInChI=1S/C24H24S3/c1-5-15-6-2-13(1)17-11-21(26-23(15)17)19-9-10-20(25-19)22-12-18-14-3-7-16(8-4-14)24(18)27-22/h9-16H,1-8H2
InChIKeyFJNRXCAKWSBZDW-UHFFFAOYSA-N
MW408.66 g/mol
LogP8.71
Rot. Bonds2

About 4-[5-(3-thiatricyclo[5.2.2.02,6]undeca-2(6),4-dien-4-yl)thiophen-2-yl]-3-thiatricyclo[5.2.2.02,6]undeca-2(6),4-diene

4-[5-(3-thiatricyclo[5.2.2.02,6]undeca-2(6),4-dien-4-yl)thiophen-2-yl]-3-thiatricyclo[5.2.2.02,6]undeca-2(6),4-diene (PubChem CID 101376358) has the molecular formula C24H24S3 and a molecular weight of 408.66 g/mol. Its IUPAC name is 4-[5-(3-thiatricyclo[5.2.2.02,6]undeca-2(6),4-dien-4-yl)thiophen-2-yl]-3-thiatricyclo[5.2.2.02,6]undeca-2(6),4-diene.

Molecular Properties

Compound Name4-[5-(3-thiatricyclo[5.2.2.02,6]undeca-2(6),4-dien-4-yl)thiophen-2-yl]-3-thiatricyclo[5.2.2.02,6]undeca-2(6),4-diene
PubChem CID101376358
Molecular FormulaC24H24S3
Molecular Weight408.66 g/mol
Exact Mass408.10
IUPAC Name4-[5-(3-thiatricyclo[5.2.2.02,6]undeca-2(6),4-dien-4-yl)thiophen-2-yl]-3-thiatricyclo[5.2.2.02,6]undeca-2(6),4-diene
SMILESc1cc(-c2cc3c(s2)C2CCC3CC2)sc1-c1cc2c(s1)C1CCC2CC1
InChIInChI=1S/C24H24S3/c1-5-15-6-2-13(1)17-11-21(26-23(15)17)19-9-10-20(25-19)22-12-18-14-3-7-16(8-4-14)24(18)27-22/h9-16H,1-8H2
InChIKeyFJNRXCAKWSBZDW-UHFFFAOYSA-N
XLogP8.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.66
LogP ≤ 58.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-[5-(3-thiatricyclo[5.2.2.02,6]undeca-2(6),4-dien-4-yl)thiophen-2-yl]-3-thiatricyclo[5.2.2.02,6]undeca-2(6),4-diene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-thiatricyclo[5.2.2.02,6]undeca-2(6),4-dien-4-yl)thiophen-2-yl]-3-thiatricyclo[5.2.2.02,6]undeca-2(6),4-diene?
The IUPAC name of 4-[5-(3-thiatricyclo[5.2.2.02,6]undeca-2(6),4-dien-4-yl)thiophen-2-yl]-3-thiatricyclo[5.2.2.02,6]undeca-2(6),4-diene (CID 101376358) is 4-[5-(3-thiatricyclo[5.2.2.02,6]undeca-2(6),4-dien-4-yl)thiophen-2-yl]-3-thiatricyclo[5.2.2.02,6]undeca-2(6),4-diene.
What is the SMILES notation for 4-[5-(3-thiatricyclo[5.2.2.02,6]undeca-2(6),4-dien-4-yl)thiophen-2-yl]-3-thiatricyclo[5.2.2.02,6]undeca-2(6),4-diene?
The canonical SMILES for 4-[5-(3-thiatricyclo[5.2.2.02,6]undeca-2(6),4-dien-4-yl)thiophen-2-yl]-3-thiatricyclo[5.2.2.02,6]undeca-2(6),4-diene is c1cc(-c2cc3c(s2)C2CCC3CC2)sc1-c1cc2c(s1)C1CCC2CC1.
What is the InChIKey of 4-[5-(3-thiatricyclo[5.2.2.02,6]undeca-2(6),4-dien-4-yl)thiophen-2-yl]-3-thiatricyclo[5.2.2.02,6]undeca-2(6),4-diene?
The InChIKey is FJNRXCAKWSBZDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24S3/c1-5-15-6-2-13(1)17-11-21(26-23(15)17)19-9-10-20(25-19)22-12-18-14-3-7-16(8-4-14)24(18)27-22/h9-16H,1-8H2.
What are the key properties of 4-[5-(3-thiatricyclo[5.2.2.02,6]undeca-2(6),4-dien-4-yl)thiophen-2-yl]-3-thiatricyclo[5.2.2.02,6]undeca-2(6),4-diene?
4-[5-(3-thiatricyclo[5.2.2.02,6]undeca-2(6),4-dien-4-yl)thiophen-2-yl]-3-thiatricyclo[5.2.2.02,6]undeca-2(6),4-diene has a molecular weight of 408.66 g/mol, XLogP of 8.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-thiatricyclo[5.2.2.02,6]undeca-2(6),4-dien-4-yl)thiophen-2-yl]-3-thiatricyclo[5.2.2.02,6]undeca-2(6),4-diene is sourced from PubChem (CID 101376358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).