8,8-dimethyl-1-(5,5,8,8-tetramethylindeno[2,1-c]thioxanthen-1-yl)indeno[2,1-c]phenoxathiine

C45H36OS2 — CID 118081392

IUPAC8,8-dimethyl-1-(5,5,8,8-tetramethylindeno[2,1-c]thioxanthen-1-yl)indeno[2,1-c]phenoxathiine
SMILESCC1(C)c2cccc(-c3cccc4c3Oc3c(ccc5c3-c3ccccc3C5(C)C)S4)c2Sc2c1ccc1c2-c2ccccc2C1(C)C
InChIInChI=1S/C45H36OS2/c1-43(2)29-17-9-7-13-27(29)37-31(43)23-24-36-40(37)46-39-25(15-12-20-35(39)47-36)26-16-11-19-33-41(26)48-42-34(45(33,5)6)22-21-32-38(42)28-14-8-10-18-30(28)44(32,3)4/h7-24H,1-6H3
InChIKeyLOXVDDQQSFFFPA-UHFFFAOYSA-N
MW656.92 g/mol
LogP13.01
Rot. Bonds1

About 8,8-dimethyl-1-(5,5,8,8-tetramethylindeno[2,1-c]thioxanthen-1-yl)indeno[2,1-c]phenoxathiine

8,8-dimethyl-1-(5,5,8,8-tetramethylindeno[2,1-c]thioxanthen-1-yl)indeno[2,1-c]phenoxathiine (PubChem CID 118081392) has the molecular formula C45H36OS2 and a molecular weight of 656.92 g/mol. Its IUPAC name is 8,8-dimethyl-1-(5,5,8,8-tetramethylindeno[2,1-c]thioxanthen-1-yl)indeno[2,1-c]phenoxathiine.

Molecular Properties

Compound Name8,8-dimethyl-1-(5,5,8,8-tetramethylindeno[2,1-c]thioxanthen-1-yl)indeno[2,1-c]phenoxathiine
PubChem CID118081392
Molecular FormulaC45H36OS2
Molecular Weight656.92 g/mol
Exact Mass656.22
IUPAC Name8,8-dimethyl-1-(5,5,8,8-tetramethylindeno[2,1-c]thioxanthen-1-yl)indeno[2,1-c]phenoxathiine
SMILESCC1(C)c2cccc(-c3cccc4c3Oc3c(ccc5c3-c3ccccc3C5(C)C)S4)c2Sc2c1ccc1c2-c2ccccc2C1(C)C
InChIInChI=1S/C45H36OS2/c1-43(2)29-17-9-7-13-27(29)37-31(43)23-24-36-40(37)46-39-25(15-12-20-35(39)47-36)26-16-11-19-33-41(26)48-42-34(45(33,5)6)22-21-32-38(42)28-14-8-10-18-30(28)44(32,3)4/h7-24H,1-6H3
InChIKeyLOXVDDQQSFFFPA-UHFFFAOYSA-N
XLogP13.01
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.92
LogP ≤ 513.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8,8-dimethyl-1-(5,5,8,8-tetramethylindeno[2,1-c]thioxanthen-1-yl)indeno[2,1-c]phenoxathiine?
The IUPAC name of 8,8-dimethyl-1-(5,5,8,8-tetramethylindeno[2,1-c]thioxanthen-1-yl)indeno[2,1-c]phenoxathiine (CID 118081392) is 8,8-dimethyl-1-(5,5,8,8-tetramethylindeno[2,1-c]thioxanthen-1-yl)indeno[2,1-c]phenoxathiine.
What is the SMILES notation for 8,8-dimethyl-1-(5,5,8,8-tetramethylindeno[2,1-c]thioxanthen-1-yl)indeno[2,1-c]phenoxathiine?
The canonical SMILES for 8,8-dimethyl-1-(5,5,8,8-tetramethylindeno[2,1-c]thioxanthen-1-yl)indeno[2,1-c]phenoxathiine is CC1(C)c2cccc(-c3cccc4c3Oc3c(ccc5c3-c3ccccc3C5(C)C)S4)c2Sc2c1ccc1c2-c2ccccc2C1(C)C.
What is the InChIKey of 8,8-dimethyl-1-(5,5,8,8-tetramethylindeno[2,1-c]thioxanthen-1-yl)indeno[2,1-c]phenoxathiine?
The InChIKey is LOXVDDQQSFFFPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H36OS2/c1-43(2)29-17-9-7-13-27(29)37-31(43)23-24-36-40(37)46-39-25(15-12-20-35(39)47-36)26-16-11-19-33-41(26)48-42-34(45(33,5)6)22-21-32-38(42)28-14-8-10-18-30(28)44(32,3)4/h7-24H,1-6H3.
What are the key properties of 8,8-dimethyl-1-(5,5,8,8-tetramethylindeno[2,1-c]thioxanthen-1-yl)indeno[2,1-c]phenoxathiine?
8,8-dimethyl-1-(5,5,8,8-tetramethylindeno[2,1-c]thioxanthen-1-yl)indeno[2,1-c]phenoxathiine has a molecular weight of 656.92 g/mol, XLogP of 13.01, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-dimethyl-1-(5,5,8,8-tetramethylindeno[2,1-c]thioxanthen-1-yl)indeno[2,1-c]phenoxathiine is sourced from PubChem (CID 118081392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).