1,3,7,9-tetrachloro-2,8-diphenylphenoxathiine

C24H12Cl4OS — CID 19906716

IUPAC1,3,7,9-tetrachloro-2,8-diphenylphenoxathiine
SMILESClc1cc2c(c(Cl)c1-c1ccccc1)Sc1c(cc(Cl)c(-c3ccccc3)c1Cl)O2
InChIInChI=1S/C24H12Cl4OS/c25-15-11-17-23(21(27)19(15)13-7-3-1-4-8-13)30-24-18(29-17)12-16(26)20(22(24)28)14-9-5-2-6-10-14/h1-12H
InChIKeyBXVAQSRWJXDFSR-UHFFFAOYSA-N
MW490.24 g/mol
LogP9.89
Rot. Bonds2

About 1,3,7,9-tetrachloro-2,8-diphenylphenoxathiine

1,3,7,9-tetrachloro-2,8-diphenylphenoxathiine (PubChem CID 19906716) has the molecular formula C24H12Cl4OS and a molecular weight of 490.24 g/mol. Its IUPAC name is 1,3,7,9-tetrachloro-2,8-diphenylphenoxathiine.

Molecular Properties

Compound Name1,3,7,9-tetrachloro-2,8-diphenylphenoxathiine
PubChem CID19906716
Molecular FormulaC24H12Cl4OS
Molecular Weight490.24 g/mol
Exact Mass487.94
IUPAC Name1,3,7,9-tetrachloro-2,8-diphenylphenoxathiine
SMILESClc1cc2c(c(Cl)c1-c1ccccc1)Sc1c(cc(Cl)c(-c3ccccc3)c1Cl)O2
InChIInChI=1S/C24H12Cl4OS/c25-15-11-17-23(21(27)19(15)13-7-3-1-4-8-13)30-24-18(29-17)12-16(26)20(22(24)28)14-9-5-2-6-10-14/h1-12H
InChIKeyBXVAQSRWJXDFSR-UHFFFAOYSA-N
XLogP9.89
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.24
LogP ≤ 59.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,3,7,9-tetrachloro-2,8-diphenylphenoxathiine?
The IUPAC name of 1,3,7,9-tetrachloro-2,8-diphenylphenoxathiine (CID 19906716) is 1,3,7,9-tetrachloro-2,8-diphenylphenoxathiine.
What is the SMILES notation for 1,3,7,9-tetrachloro-2,8-diphenylphenoxathiine?
The canonical SMILES for 1,3,7,9-tetrachloro-2,8-diphenylphenoxathiine is Clc1cc2c(c(Cl)c1-c1ccccc1)Sc1c(cc(Cl)c(-c3ccccc3)c1Cl)O2.
What is the InChIKey of 1,3,7,9-tetrachloro-2,8-diphenylphenoxathiine?
The InChIKey is BXVAQSRWJXDFSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H12Cl4OS/c25-15-11-17-23(21(27)19(15)13-7-3-1-4-8-13)30-24-18(29-17)12-16(26)20(22(24)28)14-9-5-2-6-10-14/h1-12H.
What are the key properties of 1,3,7,9-tetrachloro-2,8-diphenylphenoxathiine?
1,3,7,9-tetrachloro-2,8-diphenylphenoxathiine has a molecular weight of 490.24 g/mol, XLogP of 9.89, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,7,9-tetrachloro-2,8-diphenylphenoxathiine is sourced from PubChem (CID 19906716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).