2,4-bis(5,5,8,8-tetramethylindeno[2,1-c]thioxanthen-10-yl)pyridine

C53H45NS2 — CID 118081420

IUPAC2,4-bis(5,5,8,8-tetramethylindeno[2,1-c]thioxanthen-10-yl)pyridine
SMILESCC1(C)c2ccccc2Sc2c1ccc1c2-c2ccc(-c3ccnc(-c4ccc5c(c4)C(C)(C)c4ccc6c(c4-5)Sc4ccccc4C6(C)C)c3)cc2C1(C)C
InChIInChI=1S/C53H45NS2/c1-50(2)35-13-9-11-15-44(35)55-48-39(50)23-21-37-46(48)33-19-17-30(27-41(33)52(37,5)6)31-25-26-54-43(29-31)32-18-20-34-42(28-32)53(7,8)38-22-24-40-49(47(34)38)56-45-16-12-10-14-36(45)51(40,3)4/h9-29H,1-8H3
InChIKeyAVGSTPBORZHJAD-UHFFFAOYSA-N
MW760.08 g/mol
LogP14.61
Rot. Bonds2

About 2,4-bis(5,5,8,8-tetramethylindeno[2,1-c]thioxanthen-10-yl)pyridine

2,4-bis(5,5,8,8-tetramethylindeno[2,1-c]thioxanthen-10-yl)pyridine (PubChem CID 118081420) has the molecular formula C53H45NS2 and a molecular weight of 760.08 g/mol. Its IUPAC name is 2,4-bis(5,5,8,8-tetramethylindeno[2,1-c]thioxanthen-10-yl)pyridine.

Molecular Properties

Compound Name2,4-bis(5,5,8,8-tetramethylindeno[2,1-c]thioxanthen-10-yl)pyridine
PubChem CID118081420
Molecular FormulaC53H45NS2
Molecular Weight760.08 g/mol
Exact Mass759.30
IUPAC Name2,4-bis(5,5,8,8-tetramethylindeno[2,1-c]thioxanthen-10-yl)pyridine
SMILESCC1(C)c2ccccc2Sc2c1ccc1c2-c2ccc(-c3ccnc(-c4ccc5c(c4)C(C)(C)c4ccc6c(c4-5)Sc4ccccc4C6(C)C)c3)cc2C1(C)C
InChIInChI=1S/C53H45NS2/c1-50(2)35-13-9-11-15-44(35)55-48-39(50)23-21-37-46(48)33-19-17-30(27-41(33)52(37,5)6)31-25-26-54-43(29-31)32-18-20-34-42(28-32)53(7,8)38-22-24-40-49(47(34)38)56-45-16-12-10-14-36(45)51(40,3)4/h9-29H,1-8H3
InChIKeyAVGSTPBORZHJAD-UHFFFAOYSA-N
XLogP14.61
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.08
LogP ≤ 514.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis(5,5,8,8-tetramethylindeno[2,1-c]thioxanthen-10-yl)pyridine?
The IUPAC name of 2,4-bis(5,5,8,8-tetramethylindeno[2,1-c]thioxanthen-10-yl)pyridine (CID 118081420) is 2,4-bis(5,5,8,8-tetramethylindeno[2,1-c]thioxanthen-10-yl)pyridine.
What is the SMILES notation for 2,4-bis(5,5,8,8-tetramethylindeno[2,1-c]thioxanthen-10-yl)pyridine?
The canonical SMILES for 2,4-bis(5,5,8,8-tetramethylindeno[2,1-c]thioxanthen-10-yl)pyridine is CC1(C)c2ccccc2Sc2c1ccc1c2-c2ccc(-c3ccnc(-c4ccc5c(c4)C(C)(C)c4ccc6c(c4-5)Sc4ccccc4C6(C)C)c3)cc2C1(C)C.
What is the InChIKey of 2,4-bis(5,5,8,8-tetramethylindeno[2,1-c]thioxanthen-10-yl)pyridine?
The InChIKey is AVGSTPBORZHJAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H45NS2/c1-50(2)35-13-9-11-15-44(35)55-48-39(50)23-21-37-46(48)33-19-17-30(27-41(33)52(37,5)6)31-25-26-54-43(29-31)32-18-20-34-42(28-32)53(7,8)38-22-24-40-49(47(34)38)56-45-16-12-10-14-36(45)51(40,3)4/h9-29H,1-8H3.
What are the key properties of 2,4-bis(5,5,8,8-tetramethylindeno[2,1-c]thioxanthen-10-yl)pyridine?
2,4-bis(5,5,8,8-tetramethylindeno[2,1-c]thioxanthen-10-yl)pyridine has a molecular weight of 760.08 g/mol, XLogP of 14.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(5,5,8,8-tetramethylindeno[2,1-c]thioxanthen-10-yl)pyridine is sourced from PubChem (CID 118081420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).