N-(9,9-dimethylxanthen-4-yl)-N-phenoxathiin-1-ylquinolin-8-amine

C36H26N2O2S — CID 118134043

IUPACN-(9,9-dimethylxanthen-4-yl)-N-phenoxathiin-1-ylquinolin-8-amine
SMILESCC1(C)c2ccccc2Oc2c(N(c3cccc4c3Sc3ccccc3O4)c3cccc4cccnc34)cccc21
InChIInChI=1S/C36H26N2O2S/c1-36(2)24-13-3-4-18-29(24)40-34-25(36)14-8-16-27(34)38(26-15-7-11-23-12-10-22-37-33(23)26)28-17-9-20-31-35(28)41-32-21-6-5-19-30(32)39-31/h3-22H,1-2H3
InChIKeyJSEPIRTWIIUHJR-UHFFFAOYSA-N
MW550.68 g/mol
LogP10.39
Rot. Bonds3

About N-(9,9-dimethylxanthen-4-yl)-N-phenoxathiin-1-ylquinolin-8-amine

N-(9,9-dimethylxanthen-4-yl)-N-phenoxathiin-1-ylquinolin-8-amine (PubChem CID 118134043) has the molecular formula C36H26N2O2S and a molecular weight of 550.68 g/mol. Its IUPAC name is N-(9,9-dimethylxanthen-4-yl)-N-phenoxathiin-1-ylquinolin-8-amine.

Molecular Properties

Compound NameN-(9,9-dimethylxanthen-4-yl)-N-phenoxathiin-1-ylquinolin-8-amine
PubChem CID118134043
Molecular FormulaC36H26N2O2S
Molecular Weight550.68 g/mol
Exact Mass550.17
IUPAC NameN-(9,9-dimethylxanthen-4-yl)-N-phenoxathiin-1-ylquinolin-8-amine
SMILESCC1(C)c2ccccc2Oc2c(N(c3cccc4c3Sc3ccccc3O4)c3cccc4cccnc34)cccc21
InChIInChI=1S/C36H26N2O2S/c1-36(2)24-13-3-4-18-29(24)40-34-25(36)14-8-16-27(34)38(26-15-7-11-23-12-10-22-37-33(23)26)28-17-9-20-31-35(28)41-32-21-6-5-19-30(32)39-31/h3-22H,1-2H3
InChIKeyJSEPIRTWIIUHJR-UHFFFAOYSA-N
XLogP10.39
TPSA34.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.68
LogP ≤ 510.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(9,9-dimethylxanthen-4-yl)-N-phenoxathiin-1-ylquinolin-8-amine?
The IUPAC name of N-(9,9-dimethylxanthen-4-yl)-N-phenoxathiin-1-ylquinolin-8-amine (CID 118134043) is N-(9,9-dimethylxanthen-4-yl)-N-phenoxathiin-1-ylquinolin-8-amine.
What is the SMILES notation for N-(9,9-dimethylxanthen-4-yl)-N-phenoxathiin-1-ylquinolin-8-amine?
The canonical SMILES for N-(9,9-dimethylxanthen-4-yl)-N-phenoxathiin-1-ylquinolin-8-amine is CC1(C)c2ccccc2Oc2c(N(c3cccc4c3Sc3ccccc3O4)c3cccc4cccnc34)cccc21.
What is the InChIKey of N-(9,9-dimethylxanthen-4-yl)-N-phenoxathiin-1-ylquinolin-8-amine?
The InChIKey is JSEPIRTWIIUHJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H26N2O2S/c1-36(2)24-13-3-4-18-29(24)40-34-25(36)14-8-16-27(34)38(26-15-7-11-23-12-10-22-37-33(23)26)28-17-9-20-31-35(28)41-32-21-6-5-19-30(32)39-31/h3-22H,1-2H3.
What are the key properties of N-(9,9-dimethylxanthen-4-yl)-N-phenoxathiin-1-ylquinolin-8-amine?
N-(9,9-dimethylxanthen-4-yl)-N-phenoxathiin-1-ylquinolin-8-amine has a molecular weight of 550.68 g/mol, XLogP of 10.39, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9,9-dimethylxanthen-4-yl)-N-phenoxathiin-1-ylquinolin-8-amine is sourced from PubChem (CID 118134043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).