N-(9,9-dimethylthioxanthen-4-yl)-N-phenoxathiin-4-yl-5-phenylpyrazin-2-amine

C37H27N3OS2 — CID 118134069

IUPACN-(9,9-dimethylthioxanthen-4-yl)-N-phenoxathiin-4-yl-5-phenylpyrazin-2-amine
SMILESCC1(C)c2ccccc2Sc2c(N(c3cnc(-c4ccccc4)cn3)c3cccc4c3Oc3ccccc3S4)cccc21
InChIInChI=1S/C37H27N3OS2/c1-37(2)25-14-6-8-19-31(25)43-36-26(37)15-10-17-29(36)40(34-23-38-27(22-39-34)24-12-4-3-5-13-24)28-16-11-21-33-35(28)41-30-18-7-9-20-32(30)42-33/h3-23H,1-2H3
InChIKeyQCGDJKBYOPMBDT-UHFFFAOYSA-N
MW593.78 g/mol
LogP10.66
Rot. Bonds4

About N-(9,9-dimethylthioxanthen-4-yl)-N-phenoxathiin-4-yl-5-phenylpyrazin-2-amine

N-(9,9-dimethylthioxanthen-4-yl)-N-phenoxathiin-4-yl-5-phenylpyrazin-2-amine (PubChem CID 118134069) has the molecular formula C37H27N3OS2 and a molecular weight of 593.78 g/mol. Its IUPAC name is N-(9,9-dimethylthioxanthen-4-yl)-N-phenoxathiin-4-yl-5-phenylpyrazin-2-amine.

Molecular Properties

Compound NameN-(9,9-dimethylthioxanthen-4-yl)-N-phenoxathiin-4-yl-5-phenylpyrazin-2-amine
PubChem CID118134069
Molecular FormulaC37H27N3OS2
Molecular Weight593.78 g/mol
Exact Mass593.16
IUPAC NameN-(9,9-dimethylthioxanthen-4-yl)-N-phenoxathiin-4-yl-5-phenylpyrazin-2-amine
SMILESCC1(C)c2ccccc2Sc2c(N(c3cnc(-c4ccccc4)cn3)c3cccc4c3Oc3ccccc3S4)cccc21
InChIInChI=1S/C37H27N3OS2/c1-37(2)25-14-6-8-19-31(25)43-36-26(37)15-10-17-29(36)40(34-23-38-27(22-39-34)24-12-4-3-5-13-24)28-16-11-21-33-35(28)41-30-18-7-9-20-32(30)42-33/h3-23H,1-2H3
InChIKeyQCGDJKBYOPMBDT-UHFFFAOYSA-N
XLogP10.66
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.78
LogP ≤ 510.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-(9,9-dimethylxanthen-4-yl)-N-(4-phenylphenyl)phenoxathiin-4-amine
CID 118133993
N-(4-dibenzo-p-dioxin-1-ylphenyl)-9,9-dimethyl-N-naphthalen-1-ylthioxanthen-4-amine
CID 118134091
N-(10,10-dimethylbenzo[b][1,4]benzothiasilin-4-yl)-9,9-dimethyl-N-thianthren-1-ylxanthen-4-amine
CID 123364850
9,9-dimethyl-N-naphthalen-1-yl-N-(4-phenylphenyl)thioxanthen-4-amine
CID 118134144
N-(9,9-dimethylthioxanthen-4-yl)-10,10-dimethyl-N-thianthren-1-ylbenzo[b][1,4]benzothiasilin-4-amine
CID 123390215
N-(10,10-dimethylbenzo[b][1,4]benzoxasilin-4-yl)-N-(9,9-dimethylxanthen-4-yl)phenoxathiin-1-amine
CID 123542124
4-dibenzo-p-dioxin-1-yl-N,N-bis[4-(9,9-dimethylthioxanthen-4-yl)phenyl]aniline;4-(9,9-dimethylthioxanthen-4-yl)-N-[4-(9,9-dimethylthioxanthen-4-yl)phenyl]-N-(4-thianthren-1-ylphenyl)aniline;4-(9,9-dimethylxanthen-4-yl)-N-[4-(9,9-dimethylxanthen-4-yl)phenyl]-N-(4-phenoxathiin-1-ylphenyl)aniline
CID 159730276
4-(10,10-dimethylbenzo[b][1,4]benzoxasilin-4-yl)-N-[4-(9,9-dimethylthioxanthen-4-yl)phenyl]-N-(4-phenoxathiin-1-ylphenyl)aniline
CID 123864613
5,5-dimethyl-3-phenylchromeno[2,3-c]pyridine
CID 158580057
10-[3-(8,8-dimethylindeno[2,1-c]phenoxathiin-10-yl)phenyl]-8,8-diphenylindeno[2,1-c]phenoxathiine
CID 118081416
5,5,8,8-tetramethyl-N-(5,5,8,8-tetramethylindeno[2,1-c]thioxanthen-10-yl)-N-(5,5,8,8-tetramethylindeno[2,1-c]xanthen-10-yl)indeno[2,1-c]xanthen-10-amine
CID 118081312
4-(9,9-dimethylthioxanthen-4-yl)-N-[4-(9,9-dimethylthioxanthen-4-yl)phenyl]-N-(4-thianthren-1-ylphenyl)aniline
CID 118133987

Frequently Asked Questions

What is the IUPAC name of N-(9,9-dimethylthioxanthen-4-yl)-N-phenoxathiin-4-yl-5-phenylpyrazin-2-amine?
The IUPAC name of N-(9,9-dimethylthioxanthen-4-yl)-N-phenoxathiin-4-yl-5-phenylpyrazin-2-amine (CID 118134069) is N-(9,9-dimethylthioxanthen-4-yl)-N-phenoxathiin-4-yl-5-phenylpyrazin-2-amine.
What is the SMILES notation for N-(9,9-dimethylthioxanthen-4-yl)-N-phenoxathiin-4-yl-5-phenylpyrazin-2-amine?
The canonical SMILES for N-(9,9-dimethylthioxanthen-4-yl)-N-phenoxathiin-4-yl-5-phenylpyrazin-2-amine is CC1(C)c2ccccc2Sc2c(N(c3cnc(-c4ccccc4)cn3)c3cccc4c3Oc3ccccc3S4)cccc21.
What is the InChIKey of N-(9,9-dimethylthioxanthen-4-yl)-N-phenoxathiin-4-yl-5-phenylpyrazin-2-amine?
The InChIKey is QCGDJKBYOPMBDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H27N3OS2/c1-37(2)25-14-6-8-19-31(25)43-36-26(37)15-10-17-29(36)40(34-23-38-27(22-39-34)24-12-4-3-5-13-24)28-16-11-21-33-35(28)41-30-18-7-9-20-32(30)42-33/h3-23H,1-2H3.
What are the key properties of N-(9,9-dimethylthioxanthen-4-yl)-N-phenoxathiin-4-yl-5-phenylpyrazin-2-amine?
N-(9,9-dimethylthioxanthen-4-yl)-N-phenoxathiin-4-yl-5-phenylpyrazin-2-amine has a molecular weight of 593.78 g/mol, XLogP of 10.66, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(9,9-dimethylthioxanthen-4-yl)-N-phenoxathiin-4-yl-5-phenylpyrazin-2-amine is sourced from PubChem (CID 118134069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).