5,5-diphenylspiro[1,3-dithiolane-4,9'-xanthene]

C27H20OS2 — CID 12872914

IUPAC5,5-diphenylspiro[1,3-dithiolane-4,9'-xanthene]
SMILESc1ccc(C2(c3ccccc3)SCSC23c2ccccc2Oc2ccccc23)cc1
InChIInChI=1S/C27H20OS2/c1-3-11-20(12-4-1)26(21-13-5-2-6-14-21)27(30-19-29-26)22-15-7-9-17-24(22)28-25-18-10-8-16-23(25)27/h1-18H,19H2
InChIKeyGUKAUDCPGYEPAK-UHFFFAOYSA-N
MW424.59 g/mol
LogP7.42
Rot. Bonds2

About 5,5-diphenylspiro[1,3-dithiolane-4,9'-xanthene]

5,5-diphenylspiro[1,3-dithiolane-4,9'-xanthene] (PubChem CID 12872914) has the molecular formula C27H20OS2 and a molecular weight of 424.59 g/mol. Its IUPAC name is 5,5-diphenylspiro[1,3-dithiolane-4,9'-xanthene].

Molecular Properties

Compound Name5,5-diphenylspiro[1,3-dithiolane-4,9'-xanthene]
PubChem CID12872914
Molecular FormulaC27H20OS2
Molecular Weight424.59 g/mol
Exact Mass424.10
IUPAC Name5,5-diphenylspiro[1,3-dithiolane-4,9'-xanthene]
SMILESc1ccc(C2(c3ccccc3)SCSC23c2ccccc2Oc2ccccc23)cc1
InChIInChI=1S/C27H20OS2/c1-3-11-20(12-4-1)26(21-13-5-2-6-14-21)27(30-19-29-26)22-15-7-9-17-24(22)28-25-18-10-8-16-23(25)27/h1-18H,19H2
InChIKeyGUKAUDCPGYEPAK-UHFFFAOYSA-N
XLogP7.42
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.59
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5,5-diphenylspiro[1,3-dithiolane-4,9'-xanthene]?
The IUPAC name of 5,5-diphenylspiro[1,3-dithiolane-4,9'-xanthene] (CID 12872914) is 5,5-diphenylspiro[1,3-dithiolane-4,9'-xanthene].
What is the SMILES notation for 5,5-diphenylspiro[1,3-dithiolane-4,9'-xanthene]?
The canonical SMILES for 5,5-diphenylspiro[1,3-dithiolane-4,9'-xanthene] is c1ccc(C2(c3ccccc3)SCSC23c2ccccc2Oc2ccccc23)cc1.
What is the InChIKey of 5,5-diphenylspiro[1,3-dithiolane-4,9'-xanthene]?
The InChIKey is GUKAUDCPGYEPAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20OS2/c1-3-11-20(12-4-1)26(21-13-5-2-6-14-21)27(30-19-29-26)22-15-7-9-17-24(22)28-25-18-10-8-16-23(25)27/h1-18H,19H2.
What are the key properties of 5,5-diphenylspiro[1,3-dithiolane-4,9'-xanthene]?
5,5-diphenylspiro[1,3-dithiolane-4,9'-xanthene] has a molecular weight of 424.59 g/mol, XLogP of 7.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-diphenylspiro[1,3-dithiolane-4,9'-xanthene] is sourced from PubChem (CID 12872914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).