2,3,7,8-tetraphenyl-1,6-dioxa-4,9-dithiaspiro[4.4]nona-2,7-diene

C29H20O2S2 — CID 135058714

IUPAC2,3,7,8-tetraphenyl-1,6-dioxa-4,9-dithiaspiro[4.4]nona-2,7-diene
SMILESc1ccc(C2=C(c3ccccc3)SC3(O2)OC(c2ccccc2)=C(c2ccccc2)S3)cc1
InChIInChI=1S/C29H20O2S2/c1-5-13-21(14-6-1)25-27(23-17-9-3-10-18-23)32-29(30-25)31-26(22-15-7-2-8-16-22)28(33-29)24-19-11-4-12-20-24/h1-20H
InChIKeyUGXDKLWJLDWQPU-UHFFFAOYSA-N
MW464.61 g/mol
LogP8.18
Rot. Bonds4

About 2,3,7,8-tetraphenyl-1,6-dioxa-4,9-dithiaspiro[4.4]nona-2,7-diene

2,3,7,8-tetraphenyl-1,6-dioxa-4,9-dithiaspiro[4.4]nona-2,7-diene (PubChem CID 135058714) has the molecular formula C29H20O2S2 and a molecular weight of 464.61 g/mol. Its IUPAC name is 2,3,7,8-tetraphenyl-1,6-dioxa-4,9-dithiaspiro[4.4]nona-2,7-diene.

Molecular Properties

Compound Name2,3,7,8-tetraphenyl-1,6-dioxa-4,9-dithiaspiro[4.4]nona-2,7-diene
PubChem CID135058714
Molecular FormulaC29H20O2S2
Molecular Weight464.61 g/mol
Exact Mass464.09
IUPAC Name2,3,7,8-tetraphenyl-1,6-dioxa-4,9-dithiaspiro[4.4]nona-2,7-diene
SMILESc1ccc(C2=C(c3ccccc3)SC3(O2)OC(c2ccccc2)=C(c2ccccc2)S3)cc1
InChIInChI=1S/C29H20O2S2/c1-5-13-21(14-6-1)25-27(23-17-9-3-10-18-23)32-29(30-25)31-26(22-15-7-2-8-16-22)28(33-29)24-19-11-4-12-20-24/h1-20H
InChIKeyUGXDKLWJLDWQPU-UHFFFAOYSA-N
XLogP8.18
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.61
LogP ≤ 58.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3,7,8-tetraphenyl-1,6-dioxa-4,9-dithiaspiro[4.4]nona-2,7-diene?
The IUPAC name of 2,3,7,8-tetraphenyl-1,6-dioxa-4,9-dithiaspiro[4.4]nona-2,7-diene (CID 135058714) is 2,3,7,8-tetraphenyl-1,6-dioxa-4,9-dithiaspiro[4.4]nona-2,7-diene.
What is the SMILES notation for 2,3,7,8-tetraphenyl-1,6-dioxa-4,9-dithiaspiro[4.4]nona-2,7-diene?
The canonical SMILES for 2,3,7,8-tetraphenyl-1,6-dioxa-4,9-dithiaspiro[4.4]nona-2,7-diene is c1ccc(C2=C(c3ccccc3)SC3(O2)OC(c2ccccc2)=C(c2ccccc2)S3)cc1.
What is the InChIKey of 2,3,7,8-tetraphenyl-1,6-dioxa-4,9-dithiaspiro[4.4]nona-2,7-diene?
The InChIKey is UGXDKLWJLDWQPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20O2S2/c1-5-13-21(14-6-1)25-27(23-17-9-3-10-18-23)32-29(30-25)31-26(22-15-7-2-8-16-22)28(33-29)24-19-11-4-12-20-24/h1-20H.
What are the key properties of 2,3,7,8-tetraphenyl-1,6-dioxa-4,9-dithiaspiro[4.4]nona-2,7-diene?
2,3,7,8-tetraphenyl-1,6-dioxa-4,9-dithiaspiro[4.4]nona-2,7-diene has a molecular weight of 464.61 g/mol, XLogP of 8.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,7,8-tetraphenyl-1,6-dioxa-4,9-dithiaspiro[4.4]nona-2,7-diene is sourced from PubChem (CID 135058714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).