2-[1-(4-ethylphenyl)ethyl]-9H-thioxanthene;pentakis(2-[1-(4-methylphenyl)ethyl]-9H-thioxanthene)

C133H122S6 — CID 162113114

IUPAC2-[1-(4-ethylphenyl)ethyl]-9H-thioxanthene;pentakis(2-[1-(4-methylphenyl)ethyl]-9H-thioxanthene)
SMILESCCc1ccc(C(C)c2ccc3c(c2)Cc2ccccc2S3)cc1.Cc1ccc(C(C)c2ccc3c(c2)Cc2ccccc2S3)cc1.Cc1ccc(C(C)c2ccc3c(c2)Cc2ccccc2S3)cc1.Cc1ccc(C(C)c2ccc3c(c2)Cc2ccccc2S3)cc1.Cc1ccc(C(C)c2ccc3c(c2)Cc2ccccc2S3)cc1.Cc1ccc(C(C)c2ccc3c(c2)Cc2ccccc2S3)cc1
InChIInChI=1S/C23H22S.5C22H20S/c1-3-17-8-10-18(11-9-17)16(2)19-12-13-23-21(14-19)15-20-6-4-5-7-22(20)24-23;5*1-15-7-9-17(10-8-15)16(2)18-11-12-22-20(13-18)14-19-5-3-4-6-21(19)23-22/h4-14,16H,3,15H2,1-2H3;5*3-13,16H,14H2,1-2H3
InChIKeyZGKISEPRCNOAGM-UHFFFAOYSA-N
MW1912.84 g/mol
LogP37.47
Rot. Bonds13

About 2-[1-(4-ethylphenyl)ethyl]-9H-thioxanthene;pentakis(2-[1-(4-methylphenyl)ethyl]-9H-thioxanthene)

2-[1-(4-ethylphenyl)ethyl]-9H-thioxanthene;pentakis(2-[1-(4-methylphenyl)ethyl]-9H-thioxanthene) (PubChem CID 162113114) has the molecular formula C133H122S6 and a molecular weight of 1912.84 g/mol. Its IUPAC name is 2-[1-(4-ethylphenyl)ethyl]-9H-thioxanthene;pentakis(2-[1-(4-methylphenyl)ethyl]-9H-thioxanthene).

Molecular Properties

Compound Name2-[1-(4-ethylphenyl)ethyl]-9H-thioxanthene;pentakis(2-[1-(4-methylphenyl)ethyl]-9H-thioxanthene)
PubChem CID162113114
Molecular FormulaC133H122S6
Molecular Weight1912.84 g/mol
Exact Mass1910.79
IUPAC Name2-[1-(4-ethylphenyl)ethyl]-9H-thioxanthene;pentakis(2-[1-(4-methylphenyl)ethyl]-9H-thioxanthene)
SMILESCCc1ccc(C(C)c2ccc3c(c2)Cc2ccccc2S3)cc1.Cc1ccc(C(C)c2ccc3c(c2)Cc2ccccc2S3)cc1.Cc1ccc(C(C)c2ccc3c(c2)Cc2ccccc2S3)cc1.Cc1ccc(C(C)c2ccc3c(c2)Cc2ccccc2S3)cc1.Cc1ccc(C(C)c2ccc3c(c2)Cc2ccccc2S3)cc1.Cc1ccc(C(C)c2ccc3c(c2)Cc2ccccc2S3)cc1
InChIInChI=1S/C23H22S.5C22H20S/c1-3-17-8-10-18(11-9-17)16(2)19-12-13-23-21(14-19)15-20-6-4-5-7-22(20)24-23;5*1-15-7-9-17(10-8-15)16(2)18-11-12-22-20(13-18)14-19-5-3-4-6-21(19)23-22/h4-14,16H,3,15H2,1-2H3;5*3-13,16H,14H2,1-2H3
InChIKeyZGKISEPRCNOAGM-UHFFFAOYSA-N
XLogP37.47
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms139
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001912.84
LogP ≤ 537.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-ethylphenyl)ethyl]-9H-thioxanthene;pentakis(2-[1-(4-methylphenyl)ethyl]-9H-thioxanthene)?
The IUPAC name of 2-[1-(4-ethylphenyl)ethyl]-9H-thioxanthene;pentakis(2-[1-(4-methylphenyl)ethyl]-9H-thioxanthene) (CID 162113114) is 2-[1-(4-ethylphenyl)ethyl]-9H-thioxanthene;pentakis(2-[1-(4-methylphenyl)ethyl]-9H-thioxanthene).
What is the SMILES notation for 2-[1-(4-ethylphenyl)ethyl]-9H-thioxanthene;pentakis(2-[1-(4-methylphenyl)ethyl]-9H-thioxanthene)?
The canonical SMILES for 2-[1-(4-ethylphenyl)ethyl]-9H-thioxanthene;pentakis(2-[1-(4-methylphenyl)ethyl]-9H-thioxanthene) is CCc1ccc(C(C)c2ccc3c(c2)Cc2ccccc2S3)cc1.Cc1ccc(C(C)c2ccc3c(c2)Cc2ccccc2S3)cc1.Cc1ccc(C(C)c2ccc3c(c2)Cc2ccccc2S3)cc1.Cc1ccc(C(C)c2ccc3c(c2)Cc2ccccc2S3)cc1.Cc1ccc(C(C)c2ccc3c(c2)Cc2ccccc2S3)cc1.Cc1ccc(C(C)c2ccc3c(c2)Cc2ccccc2S3)cc1.
What is the InChIKey of 2-[1-(4-ethylphenyl)ethyl]-9H-thioxanthene;pentakis(2-[1-(4-methylphenyl)ethyl]-9H-thioxanthene)?
The InChIKey is ZGKISEPRCNOAGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22S.5C22H20S/c1-3-17-8-10-18(11-9-17)16(2)19-12-13-23-21(14-19)15-20-6-4-5-7-22(20)24-23;5*1-15-7-9-17(10-8-15)16(2)18-11-12-22-20(13-18)14-19-5-3-4-6-21(19)23-22/h4-14,16H,3,15H2,1-2H3;5*3-13,16H,14H2,1-2H3.
What are the key properties of 2-[1-(4-ethylphenyl)ethyl]-9H-thioxanthene;pentakis(2-[1-(4-methylphenyl)ethyl]-9H-thioxanthene)?
2-[1-(4-ethylphenyl)ethyl]-9H-thioxanthene;pentakis(2-[1-(4-methylphenyl)ethyl]-9H-thioxanthene) has a molecular weight of 1912.84 g/mol, XLogP of 37.47, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-ethylphenyl)ethyl]-9H-thioxanthene;pentakis(2-[1-(4-methylphenyl)ethyl]-9H-thioxanthene) is sourced from PubChem (CID 162113114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).