2-[4-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzofuran-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]-1H-imidazo[4,5-f][1,10]phenanthroline-3,7,8-triium

C38H25F6N4OS+3 — CID 139244343

IUPAC2-[4-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzofuran-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]-1H-imidazo[4,5-f][1,10]phenanthroline-3,7,8-triium
SMILESCc1oc2ccccc2c1C1=C(c2cc(-c3ccc(-c4[nH]c5c6ccc[nH+]c6c6[nH+]cccc6c5[nH+]4)cc3)sc2C)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C38H22F6N4OS/c1-18-28(22-7-3-4-10-26(22)49-18)30-29(36(39,40)38(43,44)37(30,41)42)25-17-27(50-19(25)2)20-11-13-21(14-12-20)35-47-33-23-8-5-15-45-31(23)32-24(34(33)48-35)9-6-16-46-32/h3-17H,1-2H3,(H,47,48)/p+3
InChIKeyCDJNFGHMXKCGAA-UHFFFAOYSA-Q
MW699.70 g/mol
LogP9.51
Rot. Bonds4

About 2-[4-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzofuran-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]-1H-imidazo[4,5-f][1,10]phenanthroline-3,7,8-triium

2-[4-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzofuran-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]-1H-imidazo[4,5-f][1,10]phenanthroline-3,7,8-triium (PubChem CID 139244343) has the molecular formula C38H25F6N4OS+3 and a molecular weight of 699.70 g/mol. Its IUPAC name is 2-[4-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzofuran-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]-1H-imidazo[4,5-f][1,10]phenanthroline-3,7,8-triium.

Molecular Properties

Compound Name2-[4-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzofuran-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]-1H-imidazo[4,5-f][1,10]phenanthroline-3,7,8-triium
PubChem CID139244343
Molecular FormulaC38H25F6N4OS+3
Molecular Weight699.70 g/mol
Exact Mass699.16
IUPAC Name2-[4-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzofuran-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]-1H-imidazo[4,5-f][1,10]phenanthroline-3,7,8-triium
SMILESCc1oc2ccccc2c1C1=C(c2cc(-c3ccc(-c4[nH]c5c6ccc[nH+]c6c6[nH+]cccc6c5[nH+]4)cc3)sc2C)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C38H22F6N4OS/c1-18-28(22-7-3-4-10-26(22)49-18)30-29(36(39,40)38(43,44)37(30,41)42)25-17-27(50-19(25)2)20-11-13-21(14-12-20)35-47-33-23-8-5-15-45-31(23)32-24(34(33)48-35)9-6-16-46-32/h3-17H,1-2H3,(H,47,48)/p+3
InChIKeyCDJNFGHMXKCGAA-UHFFFAOYSA-Q
XLogP9.51
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.70
LogP ≤ 59.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[4-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzofuran-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]-1H-imidazo[4,5-f][1,10]phenanthroline-3,7,8-triium with MolForge

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Related Compounds

2-[4-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzofuran-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]-1H-imidazo[4,5-f][1,10]phenanthroline
CID 139244342
2-[4-(8,8,9,9,10,10-hexafluoro-1,2-dimethyl-19-oxa-3-thiapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-4,6,11,13,15,17-hexaen-4-yl)phenyl]-1H-imidazo[4,5-f][1,10]phenanthroline
CID 139244344
2-[4-(8,8,9,9,10,10-hexafluoro-1,2-dimethyl-19-oxa-3-thiapentacyclo[10.7.0.02,6.07,11.013,18]nonadeca-4,6,11,13,15,17-hexaen-4-yl)phenyl]-1H-imidazo[4,5-f][1,10]phenanthroline-3,7,8-triium
CID 139244345
6-(1-benzofuran-2-yl)-N-[2-(7-fluoro-2,4-dimethyl-1H-indol-3-yl)ethyl]thieno[3,2-d]pyrimidin-4-amine
CID 57440207
5-(2-fluoro-4-pyridinyl)-N-[1-[2-(2-methoxyphenyl)ethyl]-5-(phenacylamino)benzimidazol-2-yl]thiophene-2-carboxamide
CID 90969181
5-[5-(3-Butylimidazo[4,5-f][1,10]phenanthrolin-2-yl)thiophen-2-yl]furan-2-carbaldehyde
CID 139199582
2-(Dibenzo[b,d]furan-3-yl)-1h-imidazo[4,5-f][1,10]phenanthroline
CID 168008199
6-(1-benzofuran-2-yl)-N-(1H-indol-5-yl)thieno[3,2-d]pyrimidin-4-amine
CID 18382810
1-benzofuran;1-benzothiophene;1H-indazole;7H-purine;quinoline
CID 68641188
15-(4-Phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-3-oxa-12,15-diazahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1,4,6,8,10,12,14(22),16,18,20,23-undecaene
CID 118506508
2-[2-(1-benzofuran-2-yl)-7-(1H-imidazol-2-yl)-4-pyrazin-2-yl-6-pyridin-2-yl-5-pyrimidin-2-yl-1-benzothiophen-3-yl]-1H-indole
CID 141050962
7-(1-benzofuran-2-yl)-2-(1-benzothiophen-2-yl)-6-(1H-indol-2-yl)-5-pyrazin-2-yl-4-pyrimidin-2-yl-1H-benzimidazole
CID 141050966

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzofuran-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]-1H-imidazo[4,5-f][1,10]phenanthroline-3,7,8-triium?
The IUPAC name of 2-[4-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzofuran-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]-1H-imidazo[4,5-f][1,10]phenanthroline-3,7,8-triium (CID 139244343) is 2-[4-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzofuran-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]-1H-imidazo[4,5-f][1,10]phenanthroline-3,7,8-triium.
What is the SMILES notation for 2-[4-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzofuran-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]-1H-imidazo[4,5-f][1,10]phenanthroline-3,7,8-triium?
The canonical SMILES for 2-[4-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzofuran-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]-1H-imidazo[4,5-f][1,10]phenanthroline-3,7,8-triium is Cc1oc2ccccc2c1C1=C(c2cc(-c3ccc(-c4[nH]c5c6ccc[nH+]c6c6[nH+]cccc6c5[nH+]4)cc3)sc2C)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of 2-[4-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzofuran-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]-1H-imidazo[4,5-f][1,10]phenanthroline-3,7,8-triium?
The InChIKey is CDJNFGHMXKCGAA-UHFFFAOYSA-Q. The full InChI is InChI=1S/C38H22F6N4OS/c1-18-28(22-7-3-4-10-26(22)49-18)30-29(36(39,40)38(43,44)37(30,41)42)25-17-27(50-19(25)2)20-11-13-21(14-12-20)35-47-33-23-8-5-15-45-31(23)32-24(34(33)48-35)9-6-16-46-32/h3-17H,1-2H3,(H,47,48)/p+3.
What are the key properties of 2-[4-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzofuran-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]-1H-imidazo[4,5-f][1,10]phenanthroline-3,7,8-triium?
2-[4-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzofuran-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]-1H-imidazo[4,5-f][1,10]phenanthroline-3,7,8-triium has a molecular weight of 699.70 g/mol, XLogP of 9.51, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[3,3,4,4,5,5-hexafluoro-2-(2-methyl-1-benzofuran-3-yl)cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]-1H-imidazo[4,5-f][1,10]phenanthroline-3,7,8-triium is sourced from PubChem (CID 139244343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).