1,9-dimethyl-5,5-diphenylthianthrene

C26H22S2 — CID 167295153

IUPAC1,9-dimethyl-5,5-diphenylthianthrene
SMILESCc1cccc2c1Sc1c(C)cccc1S2(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H22S2/c1-19-11-9-17-23-25(19)27-26-20(2)12-10-18-24(26)28(23,21-13-5-3-6-14-21)22-15-7-4-8-16-22/h3-18H,1-2H3
InChIKeyLCRJIFHVDZMCBV-UHFFFAOYSA-N
MW398.60 g/mol
LogP8.11
Rot. Bonds2

About 1,9-dimethyl-5,5-diphenylthianthrene

1,9-dimethyl-5,5-diphenylthianthrene (PubChem CID 167295153) has the molecular formula C26H22S2 and a molecular weight of 398.60 g/mol. Its IUPAC name is 1,9-dimethyl-5,5-diphenylthianthrene.

Molecular Properties

Compound Name1,9-dimethyl-5,5-diphenylthianthrene
PubChem CID167295153
Molecular FormulaC26H22S2
Molecular Weight398.60 g/mol
Exact Mass398.12
IUPAC Name1,9-dimethyl-5,5-diphenylthianthrene
SMILESCc1cccc2c1Sc1c(C)cccc1S2(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H22S2/c1-19-11-9-17-23-25(19)27-26-20(2)12-10-18-24(26)28(23,21-13-5-3-6-14-21)22-15-7-4-8-16-22/h3-18H,1-2H3
InChIKeyLCRJIFHVDZMCBV-UHFFFAOYSA-N
XLogP8.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.60
LogP ≤ 58.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,9-dimethyl-5,5-diphenylthianthrene?
The IUPAC name of 1,9-dimethyl-5,5-diphenylthianthrene (CID 167295153) is 1,9-dimethyl-5,5-diphenylthianthrene.
What is the SMILES notation for 1,9-dimethyl-5,5-diphenylthianthrene?
The canonical SMILES for 1,9-dimethyl-5,5-diphenylthianthrene is Cc1cccc2c1Sc1c(C)cccc1S2(c1ccccc1)c1ccccc1.
What is the InChIKey of 1,9-dimethyl-5,5-diphenylthianthrene?
The InChIKey is LCRJIFHVDZMCBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22S2/c1-19-11-9-17-23-25(19)27-26-20(2)12-10-18-24(26)28(23,21-13-5-3-6-14-21)22-15-7-4-8-16-22/h3-18H,1-2H3.
What are the key properties of 1,9-dimethyl-5,5-diphenylthianthrene?
1,9-dimethyl-5,5-diphenylthianthrene has a molecular weight of 398.60 g/mol, XLogP of 8.11, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,9-dimethyl-5,5-diphenylthianthrene is sourced from PubChem (CID 167295153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).