2-[3-(5,8-dimethyl-5,8-diphenylindeno[2,1-c]thioxanthen-10-yl)phenyl]pyridine

C45H33NS — CID 118081195

IUPAC2-[3-(5,8-dimethyl-5,8-diphenylindeno[2,1-c]thioxanthen-10-yl)phenyl]pyridine
SMILESCC1(c2ccccc2)c2ccccc2Sc2c1ccc1c2-c2ccc(-c3cccc(-c4ccccn4)c3)cc2C1(C)c1ccccc1
InChIInChI=1S/C45H33NS/c1-44(33-16-5-3-6-17-33)36-20-9-10-22-41(36)47-43-38(44)26-25-37-42(43)35-24-23-31(29-39(35)45(37,2)34-18-7-4-8-19-34)30-14-13-15-32(28-30)40-21-11-12-27-46-40/h3-29H,1-2H3
InChIKeyCWDQMIUWUYNEKO-UHFFFAOYSA-N
MW619.83 g/mol
LogP11.57
Rot. Bonds4

About 2-[3-(5,8-dimethyl-5,8-diphenylindeno[2,1-c]thioxanthen-10-yl)phenyl]pyridine

2-[3-(5,8-dimethyl-5,8-diphenylindeno[2,1-c]thioxanthen-10-yl)phenyl]pyridine (PubChem CID 118081195) has the molecular formula C45H33NS and a molecular weight of 619.83 g/mol. Its IUPAC name is 2-[3-(5,8-dimethyl-5,8-diphenylindeno[2,1-c]thioxanthen-10-yl)phenyl]pyridine.

Molecular Properties

Compound Name2-[3-(5,8-dimethyl-5,8-diphenylindeno[2,1-c]thioxanthen-10-yl)phenyl]pyridine
PubChem CID118081195
Molecular FormulaC45H33NS
Molecular Weight619.83 g/mol
Exact Mass619.23
IUPAC Name2-[3-(5,8-dimethyl-5,8-diphenylindeno[2,1-c]thioxanthen-10-yl)phenyl]pyridine
SMILESCC1(c2ccccc2)c2ccccc2Sc2c1ccc1c2-c2ccc(-c3cccc(-c4ccccn4)c3)cc2C1(C)c1ccccc1
InChIInChI=1S/C45H33NS/c1-44(33-16-5-3-6-17-33)36-20-9-10-22-41(36)47-43-38(44)26-25-37-42(43)35-24-23-31(29-39(35)45(37,2)34-18-7-4-8-19-34)30-14-13-15-32(28-30)40-21-11-12-27-46-40/h3-29H,1-2H3
InChIKeyCWDQMIUWUYNEKO-UHFFFAOYSA-N
XLogP11.57
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.83
LogP ≤ 511.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(5,8-dimethyl-5,8-diphenylindeno[2,1-c]thioxanthen-10-yl)phenyl]pyridine?
The IUPAC name of 2-[3-(5,8-dimethyl-5,8-diphenylindeno[2,1-c]thioxanthen-10-yl)phenyl]pyridine (CID 118081195) is 2-[3-(5,8-dimethyl-5,8-diphenylindeno[2,1-c]thioxanthen-10-yl)phenyl]pyridine.
What is the SMILES notation for 2-[3-(5,8-dimethyl-5,8-diphenylindeno[2,1-c]thioxanthen-10-yl)phenyl]pyridine?
The canonical SMILES for 2-[3-(5,8-dimethyl-5,8-diphenylindeno[2,1-c]thioxanthen-10-yl)phenyl]pyridine is CC1(c2ccccc2)c2ccccc2Sc2c1ccc1c2-c2ccc(-c3cccc(-c4ccccn4)c3)cc2C1(C)c1ccccc1.
What is the InChIKey of 2-[3-(5,8-dimethyl-5,8-diphenylindeno[2,1-c]thioxanthen-10-yl)phenyl]pyridine?
The InChIKey is CWDQMIUWUYNEKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H33NS/c1-44(33-16-5-3-6-17-33)36-20-9-10-22-41(36)47-43-38(44)26-25-37-42(43)35-24-23-31(29-39(35)45(37,2)34-18-7-4-8-19-34)30-14-13-15-32(28-30)40-21-11-12-27-46-40/h3-29H,1-2H3.
What are the key properties of 2-[3-(5,8-dimethyl-5,8-diphenylindeno[2,1-c]thioxanthen-10-yl)phenyl]pyridine?
2-[3-(5,8-dimethyl-5,8-diphenylindeno[2,1-c]thioxanthen-10-yl)phenyl]pyridine has a molecular weight of 619.83 g/mol, XLogP of 11.57, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5,8-dimethyl-5,8-diphenylindeno[2,1-c]thioxanthen-10-yl)phenyl]pyridine is sourced from PubChem (CID 118081195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).