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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Related Compounds

6,19-Difluoro-5-(4-methylphenyl)-18-phenyl-9,22-dithiaheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1,3,5,7,10,12,14(28),15(27),16,18,20,23,25-tridecaene
CID 57564833
2,7-diiodo-10-(4-methylphenyl)-9H-thioxanthen-10-ium;2,7-diiodo-10-(4-propan-2-ylphenyl)-9H-thioxanthen-10-ium;1,2-diiodo-10-[4-(trifluoromethyl)phenyl]-9H-thioxanthen-10-ium;10-(4-ethylphenyl)-2,7-diiodo-9H-thioxanthen-10-ium
CID 165053640
(9Z)-9-(2,3-dihydrobenzo[f]thiochromen-1-ylidene)-2-(2,6-dimethylphenyl)thioxanthene
CID 10553399
4,6,10,12,16,18,22,24,25,26,27,28-Dodecamethyl-5,17-bis(4-methylsulfanylphenyl)pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene
CID 11735370
Tris(thioxanthen-9-ylidene)cyclopropane
CID 85558532
CID 85796506
CID 85796506
8,19-Dibutyl-11,22-bis(2,4,6-trimethylphenyl)-4,15-dithia-11,22-diborapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1,3(12),5(10),6,8,13,16(21),17,19-nonaene
CID 101401200
9-[[1-[2-(Thioxanthen-9-ylidenemethyl)naphthalen-1-yl]naphthalen-2-yl]methylidene]thioxanthene
CID 101459423
1,3,6,8-Tetramethylthiopyrene
CID 101493038
(2,7-Di-tert-butyl-9,9-dimethyl-9H-thioxanthen-4-yl)diphenylphosphine
CID 101572431
9-[2-[2,3-Dibenzhydrylidene-4-(2-thioxanthen-9-ylideneethenylidene)cyclobutylidene]ethenylidene]thioxanthene
CID 101751968
2,17-Dipropyl-6,13,21,28-tetrathiaheptacyclo[16.12.0.03,16.05,14.07,12.020,29.022,27]triaconta-1,3,5(14),7,9,11,15,17,19,22,24,26,29-tridecaene
CID 102136906

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).