3-[3,3,4,4,5,5-hexafluoro-2-(2-hexyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-hexyl-1-benzothiophene

C33H34F6S2 — CID 101397460

IUPAC3-[3,3,4,4,5,5-hexafluoro-2-(2-hexyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-hexyl-1-benzothiophene
SMILESCCCCCCc1sc2ccccc2c1C1=C(c2c(CCCCCC)sc3ccccc23)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C33H34F6S2/c1-3-5-7-9-19-25-27(21-15-11-13-17-23(21)40-25)29-30(32(36,37)33(38,39)31(29,34)35)28-22-16-12-14-18-24(22)41-26(28)20-10-8-6-4-2/h11-18H,3-10,19-20H2,1-2H3
InChIKeyKGHRURCIDABMRQ-UHFFFAOYSA-N
MW608.76 g/mol
LogP12.19
Rot. Bonds12

About 3-[3,3,4,4,5,5-hexafluoro-2-(2-hexyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-hexyl-1-benzothiophene

3-[3,3,4,4,5,5-hexafluoro-2-(2-hexyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-hexyl-1-benzothiophene (PubChem CID 101397460) has the molecular formula C33H34F6S2 and a molecular weight of 608.76 g/mol. Its IUPAC name is 3-[3,3,4,4,5,5-hexafluoro-2-(2-hexyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-hexyl-1-benzothiophene.

Molecular Properties

Compound Name3-[3,3,4,4,5,5-hexafluoro-2-(2-hexyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-hexyl-1-benzothiophene
PubChem CID101397460
Molecular FormulaC33H34F6S2
Molecular Weight608.76 g/mol
Exact Mass608.20
IUPAC Name3-[3,3,4,4,5,5-hexafluoro-2-(2-hexyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-hexyl-1-benzothiophene
SMILESCCCCCCc1sc2ccccc2c1C1=C(c2c(CCCCCC)sc3ccccc23)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C33H34F6S2/c1-3-5-7-9-19-25-27(21-15-11-13-17-23(21)40-25)29-30(32(36,37)33(38,39)31(29,34)35)28-22-16-12-14-18-24(22)41-26(28)20-10-8-6-4-2/h11-18H,3-10,19-20H2,1-2H3
InChIKeyKGHRURCIDABMRQ-UHFFFAOYSA-N
XLogP12.19
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.76
LogP ≤ 512.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

3-[2-[5-(1,3-dithiolan-2-yl)-2-pentylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-2-ethyl-1-benzothiophene
CID 101467302
1-butyl-3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methylindole
CID 129295391
anthracene;dibenzothiophene;nonadecane
CID 87963246
2-hexylthiochromen-4-one
CID 102347360
2-butyl-1-benzothiophene-3-sulfonamide
CID 18331900
3-[3,3,4,4,5,5-hexafluoro-2-[2-(2-phenylethynyl)-1-benzothiophen-3-yl]cyclopenten-1-yl]-2-(2-phenylethynyl)-1-benzothiophene
CID 102354489
2-tridecyl-[1]benzothiolo[3,2-b][1]benzothiole
CID 67980792
5-[3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methylindol-1-yl]pentyl N-propylmethanimidate
CID 90687353
1-decylthioxanthen-9-one
CID 69239065
3-(dodecoxymethoxy)-2-[[3-(dodecoxymethoxy)-1-benzothiophen-2-yl]methyl]-1-benzothiophene
CID 59946730
3,17-bis(4-hexylphenyl)-11,14,25,28-tetrathia-3,17-diazaoctacyclo[13.13.0.02,13.04,12.05,10.016,27.018,26.019,24]octacosa-1(15),2(13),4(12),5,7,9,16(27),18(26),19,21,23-undecaene
CID 58339805
3-pentyl-1-benzothiophene-2-carboxylic acid
CID 82364876

Frequently Asked Questions

What is the IUPAC name of 3-[3,3,4,4,5,5-hexafluoro-2-(2-hexyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-hexyl-1-benzothiophene?
The IUPAC name of 3-[3,3,4,4,5,5-hexafluoro-2-(2-hexyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-hexyl-1-benzothiophene (CID 101397460) is 3-[3,3,4,4,5,5-hexafluoro-2-(2-hexyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-hexyl-1-benzothiophene.
What is the SMILES notation for 3-[3,3,4,4,5,5-hexafluoro-2-(2-hexyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-hexyl-1-benzothiophene?
The canonical SMILES for 3-[3,3,4,4,5,5-hexafluoro-2-(2-hexyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-hexyl-1-benzothiophene is CCCCCCc1sc2ccccc2c1C1=C(c2c(CCCCCC)sc3ccccc23)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of 3-[3,3,4,4,5,5-hexafluoro-2-(2-hexyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-hexyl-1-benzothiophene?
The InChIKey is KGHRURCIDABMRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F6S2/c1-3-5-7-9-19-25-27(21-15-11-13-17-23(21)40-25)29-30(32(36,37)33(38,39)31(29,34)35)28-22-16-12-14-18-24(22)41-26(28)20-10-8-6-4-2/h11-18H,3-10,19-20H2,1-2H3.
What are the key properties of 3-[3,3,4,4,5,5-hexafluoro-2-(2-hexyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-hexyl-1-benzothiophene?
3-[3,3,4,4,5,5-hexafluoro-2-(2-hexyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-hexyl-1-benzothiophene has a molecular weight of 608.76 g/mol, XLogP of 12.19, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,3,4,4,5,5-hexafluoro-2-(2-hexyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-hexyl-1-benzothiophene is sourced from PubChem (CID 101397460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).