2-[3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]-1,10-phenanthroline

C35H20F6N2S2 — CID 101334605

IUPAC2-[3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]-1,10-phenanthroline
SMILESCc1sc2ccccc2c1C1=C(c2c(C)sc3cc(-c4ccc5ccc6cccnc6c5n4)ccc23)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C35H20F6N2S2/c1-17-27(22-7-3-4-8-25(22)44-17)29-30(34(38,39)35(40,41)33(29,36)37)28-18(2)45-26-16-21(11-13-23(26)28)24-14-12-20-10-9-19-6-5-15-42-31(19)32(20)43-24/h3-16H,1-2H3
InChIKeyRZZGFIDPQAUBGS-UHFFFAOYSA-N
MW646.68 g/mol
LogP11.33
Rot. Bonds3

About 2-[3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]-1,10-phenanthroline

2-[3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]-1,10-phenanthroline (PubChem CID 101334605) has the molecular formula C35H20F6N2S2 and a molecular weight of 646.68 g/mol. Its IUPAC name is 2-[3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]-1,10-phenanthroline.

Molecular Properties

Compound Name2-[3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]-1,10-phenanthroline
PubChem CID101334605
Molecular FormulaC35H20F6N2S2
Molecular Weight646.68 g/mol
Exact Mass646.10
IUPAC Name2-[3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]-1,10-phenanthroline
SMILESCc1sc2ccccc2c1C1=C(c2c(C)sc3cc(-c4ccc5ccc6cccnc6c5n4)ccc23)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C35H20F6N2S2/c1-17-27(22-7-3-4-8-25(22)44-17)29-30(34(38,39)35(40,41)33(29,36)37)28-18(2)45-26-16-21(11-13-23(26)28)24-14-12-20-10-9-19-6-5-15-42-31(19)32(20)43-24/h3-16H,1-2H3
InChIKeyRZZGFIDPQAUBGS-UHFFFAOYSA-N
XLogP11.33
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.68
LogP ≤ 511.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-[3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]-1,10-phenanthroline with MolForge

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Related Compounds

4-Thiophen-3-yl-2-[4-(trifluoromethyl)phenyl]-1,5-naphthyridine
CID 145950672
Bis(phenanthrolinylthienyl)-hexafluorocyclopentene
CID 129856472
2,5-Bis[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]pyrazine
CID 139179947
4-(4-Thiophen-3-ylphenyl)-2-[4-(trifluoromethyl)phenyl]-1,5-naphthyridine
CID 176424473
Dichloro(dithiophen-2-yl)stannane;1,10-phenanthroline
CID 3957966
5-Phenylsulfanyl-1,10-phenanthroline
CID 20035834
3,8-Bis(3-methylthiophen-2-yl)-1,10-phenanthroline
CID 53343400
5,6-Dithienyl-1,10-phenanthroline
CID 66704234
5,6-Bis(2,5-dimethylthiophen-3-yl)-1,10-phenanthroline
CID 70867567
Dithienobenzoquinoxaline
CID 129856263
2-(1-Benzothiophen-2-yl)quinoxaline
CID 141296827
8-[4-[4-(1-Benzothiophen-3-yl)cyclohexyl]piperazin-1-yl]-6-fluoroquinoline
CID 11155036

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]-1,10-phenanthroline?
The IUPAC name of 2-[3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]-1,10-phenanthroline (CID 101334605) is 2-[3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]-1,10-phenanthroline.
What is the SMILES notation for 2-[3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]-1,10-phenanthroline?
The canonical SMILES for 2-[3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]-1,10-phenanthroline is Cc1sc2ccccc2c1C1=C(c2c(C)sc3cc(-c4ccc5ccc6cccnc6c5n4)ccc23)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of 2-[3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]-1,10-phenanthroline?
The InChIKey is RZZGFIDPQAUBGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H20F6N2S2/c1-17-27(22-7-3-4-8-25(22)44-17)29-30(34(38,39)35(40,41)33(29,36)37)28-18(2)45-26-16-21(11-13-23(26)28)24-14-12-20-10-9-19-6-5-15-42-31(19)32(20)43-24/h3-16H,1-2H3.
What are the key properties of 2-[3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]-1,10-phenanthroline?
2-[3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]-1,10-phenanthroline has a molecular weight of 646.68 g/mol, XLogP of 11.33, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzothiophen-3-yl)cyclopenten-1-yl]-2-methyl-1-benzothiophen-6-yl]-1,10-phenanthroline is sourced from PubChem (CID 101334605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).