N,2-diphenyl-4-(5-phenyl-9,9'-spirobi[thioxanthene]-3-yl)aniline

C49H33NS2 — CID 118860671

IUPACN,2-diphenyl-4-(5-phenyl-9,9'-spirobi[thioxanthene]-3-yl)aniline
SMILESc1ccc(Nc2ccc(-c3ccc4c(c3)Sc3c(-c5ccccc5)cccc3C43c4ccccc4Sc4ccccc43)cc2-c2ccccc2)cc1
InChIInChI=1S/C49H33NS2/c1-4-15-33(16-5-1)38-21-14-24-43-48(38)52-47-32-36(27-29-42(47)49(43)40-22-10-12-25-45(40)51-46-26-13-11-23-41(46)49)35-28-30-44(50-37-19-8-3-9-20-37)39(31-35)34-17-6-2-7-18-34/h1-32,50H
InChIKeyLZFRBOGTUAIDDS-UHFFFAOYSA-N
MW699.94 g/mol
LogP13.74
Rot. Bonds5

About N,2-diphenyl-4-(5-phenyl-9,9'-spirobi[thioxanthene]-3-yl)aniline

N,2-diphenyl-4-(5-phenyl-9,9'-spirobi[thioxanthene]-3-yl)aniline (PubChem CID 118860671) has the molecular formula C49H33NS2 and a molecular weight of 699.94 g/mol. Its IUPAC name is N,2-diphenyl-4-(5-phenyl-9,9'-spirobi[thioxanthene]-3-yl)aniline.

Molecular Properties

Compound NameN,2-diphenyl-4-(5-phenyl-9,9'-spirobi[thioxanthene]-3-yl)aniline
PubChem CID118860671
Molecular FormulaC49H33NS2
Molecular Weight699.94 g/mol
Exact Mass699.21
IUPAC NameN,2-diphenyl-4-(5-phenyl-9,9'-spirobi[thioxanthene]-3-yl)aniline
SMILESc1ccc(Nc2ccc(-c3ccc4c(c3)Sc3c(-c5ccccc5)cccc3C43c4ccccc4Sc4ccccc43)cc2-c2ccccc2)cc1
InChIInChI=1S/C49H33NS2/c1-4-15-33(16-5-1)38-21-14-24-43-48(38)52-47-32-36(27-29-42(47)49(43)40-22-10-12-25-45(40)51-46-26-13-11-23-41(46)49)35-28-30-44(50-37-19-8-3-9-20-37)39(31-35)34-17-6-2-7-18-34/h1-32,50H
InChIKeyLZFRBOGTUAIDDS-UHFFFAOYSA-N
XLogP13.74
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.94
LogP ≤ 513.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N,2-diphenyl-4-(5-phenyl-9,9'-spirobi[thioxanthene]-3-yl)aniline?
The IUPAC name of N,2-diphenyl-4-(5-phenyl-9,9'-spirobi[thioxanthene]-3-yl)aniline (CID 118860671) is N,2-diphenyl-4-(5-phenyl-9,9'-spirobi[thioxanthene]-3-yl)aniline.
What is the SMILES notation for N,2-diphenyl-4-(5-phenyl-9,9'-spirobi[thioxanthene]-3-yl)aniline?
The canonical SMILES for N,2-diphenyl-4-(5-phenyl-9,9'-spirobi[thioxanthene]-3-yl)aniline is c1ccc(Nc2ccc(-c3ccc4c(c3)Sc3c(-c5ccccc5)cccc3C43c4ccccc4Sc4ccccc43)cc2-c2ccccc2)cc1.
What is the InChIKey of N,2-diphenyl-4-(5-phenyl-9,9'-spirobi[thioxanthene]-3-yl)aniline?
The InChIKey is LZFRBOGTUAIDDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H33NS2/c1-4-15-33(16-5-1)38-21-14-24-43-48(38)52-47-32-36(27-29-42(47)49(43)40-22-10-12-25-45(40)51-46-26-13-11-23-41(46)49)35-28-30-44(50-37-19-8-3-9-20-37)39(31-35)34-17-6-2-7-18-34/h1-32,50H.
What are the key properties of N,2-diphenyl-4-(5-phenyl-9,9'-spirobi[thioxanthene]-3-yl)aniline?
N,2-diphenyl-4-(5-phenyl-9,9'-spirobi[thioxanthene]-3-yl)aniline has a molecular weight of 699.94 g/mol, XLogP of 13.74, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,2-diphenyl-4-(5-phenyl-9,9'-spirobi[thioxanthene]-3-yl)aniline is sourced from PubChem (CID 118860671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).