2-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-1H-imidazo[4,5-f][1,10]phenanthroline

C41H22F6N8S2 — CID 101418489

IUPAC2-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-1H-imidazo[4,5-f][1,10]phenanthroline
SMILESCc1sc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1C1=C(c2cc(-c3nc4c5cccnc5c5ncccc5c4[nH]3)sc2C)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C41H22F6N8S2/c1-17-23(15-25(56-17)37-52-33-19-7-3-11-48-29(19)30-20(34(33)53-37)8-4-12-49-30)27-28(40(44,45)41(46,47)39(27,42)43)24-16-26(57-18(24)2)38-54-35-21-9-5-13-50-31(21)32-22(36(35)55-38)10-6-14-51-32/h3-16H,1-2H3,(H,52,53)(H,54,55)
InChIKeyFPRDASQSJRCYST-UHFFFAOYSA-N
MW804.81 g/mol
LogP11.54
Rot. Bonds4

About 2-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-1H-imidazo[4,5-f][1,10]phenanthroline

2-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-1H-imidazo[4,5-f][1,10]phenanthroline (PubChem CID 101418489) has the molecular formula C41H22F6N8S2 and a molecular weight of 804.81 g/mol. Its IUPAC name is 2-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-1H-imidazo[4,5-f][1,10]phenanthroline.

Molecular Properties

Compound Name2-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-1H-imidazo[4,5-f][1,10]phenanthroline
PubChem CID101418489
Molecular FormulaC41H22F6N8S2
Molecular Weight804.81 g/mol
Exact Mass804.13
IUPAC Name2-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-1H-imidazo[4,5-f][1,10]phenanthroline
SMILESCc1sc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1C1=C(c2cc(-c3nc4c5cccnc5c5ncccc5c4[nH]3)sc2C)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C41H22F6N8S2/c1-17-23(15-25(56-17)37-52-33-19-7-3-11-48-29(19)30-20(34(33)53-37)8-4-12-49-30)27-28(40(44,45)41(46,47)39(27,42)43)24-16-26(57-18(24)2)38-54-35-21-9-5-13-50-31(21)32-22(36(35)55-38)10-6-14-51-32/h3-16H,1-2H3,(H,52,53)(H,54,55)
InChIKeyFPRDASQSJRCYST-UHFFFAOYSA-N
XLogP11.54
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.81
LogP ≤ 511.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-1H-imidazo[4,5-f][1,10]phenanthroline with MolForge

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Related Compounds

Tld-1433
CID 145722627
iron(2+);bis(2-[2-(trifluoromethyl)phenyl]-1H-imidazo[4,5-f][1,10]phenanthroline);diisothiocyanate
CID 139166165
1,4-Bis(imidazo[4,5-f]-1,10-phenanthrolin-2-yl)benzene
CID 15492639
2-(Thiophen-2-yl)-1h-imidazo[4,5-f][1,10]-phenanthroline
CID 46206870
1,3-Bis(imidazo[4,5-f]-1,10-phenanthrolin-2-yl)benzene
CID 85780173
bis(2-pyridin-2-ylpyridine);ruthenium;2-[2-(trifluoromethyl)phenyl]-1H-imidazo[4,5-f][1,10]phenanthroline
CID 59456371
4-(5-fluorothiophen-2-yl)-2-[3-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-7H-pyrrolo[3,4-b]pyridin-5-yl]-1H-benzimidazole
CID 118026851
5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]pyridin-3-yl]-3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridine
CID 136942411
3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-5-[5-[[3-[7-(5-fluorothiophen-2-yl)-2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]piperidin-1-yl]methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridine
CID 137024832
5-[7-[2-[2-[5-[5-(dimethylamino)-3-pyridinyl]-1H-pyrazolo[5,4-b]pyridin-3-yl]-1H-benzimidazol-4-yl]-5-fluorothiophen-3-yl]-3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-1H-pyrazolo[5,4-b]pyridin-7-ium-5-yl]pyridin-3-amine
CID 137108100
4-[5-[2-(4-fluorophenyl)-3H-imidazo[4,5-f][1,10]phenanthrolin-5-yl]-1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl]-N,N-dimethylaniline
CID 139332223
2-[2-[4-[2-[5-[4-(1H-benzimidazol-2-yl)-2-pyridinyl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-4-pyridinyl]-1H-benzimidazole
CID 141046401

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-1H-imidazo[4,5-f][1,10]phenanthroline?
The IUPAC name of 2-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-1H-imidazo[4,5-f][1,10]phenanthroline (CID 101418489) is 2-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-1H-imidazo[4,5-f][1,10]phenanthroline.
What is the SMILES notation for 2-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-1H-imidazo[4,5-f][1,10]phenanthroline?
The canonical SMILES for 2-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-1H-imidazo[4,5-f][1,10]phenanthroline is Cc1sc(-c2nc3c4cccnc4c4ncccc4c3[nH]2)cc1C1=C(c2cc(-c3nc4c5cccnc5c5ncccc5c4[nH]3)sc2C)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of 2-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-1H-imidazo[4,5-f][1,10]phenanthroline?
The InChIKey is FPRDASQSJRCYST-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H22F6N8S2/c1-17-23(15-25(56-17)37-52-33-19-7-3-11-48-29(19)30-20(34(33)53-37)8-4-12-49-30)27-28(40(44,45)41(46,47)39(27,42)43)24-16-26(57-18(24)2)38-54-35-21-9-5-13-50-31(21)32-22(36(35)55-38)10-6-14-51-32/h3-16H,1-2H3,(H,52,53)(H,54,55).
What are the key properties of 2-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-1H-imidazo[4,5-f][1,10]phenanthroline?
2-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-1H-imidazo[4,5-f][1,10]phenanthroline has a molecular weight of 804.81 g/mol, XLogP of 11.54, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3,3,4,4,5,5-hexafluoro-2-[5-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]-1H-imidazo[4,5-f][1,10]phenanthroline is sourced from PubChem (CID 101418489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).