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

C53H30F6N8S2 — CID 101418488

IUPAC2-[4-[4-[3,3,4,4,5,5-hexafluoro-2-[5-[4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)phenyl]-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]-1H-imidazo[4,5-f][1,10]phenanthroline
SMILESCc1sc(-c2ccc(-c3nc4c5cccnc5c5ncccc5c4[nH]3)cc2)cc1C1=C(c2cc(-c3ccc(-c4nc5c6cccnc6c6ncccc6c5[nH]4)cc3)sc2C)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C53H30F6N8S2/c1-25-35(23-37(68-25)27-11-15-29(16-12-27)49-64-45-31-7-3-19-60-41(31)42-32(46(45)65-49)8-4-20-61-42)39-40(52(56,57)53(58,59)51(39,54)55)36-24-38(69-26(36)2)28-13-17-30(18-14-28)50-66-47-33-9-5-21-62-43(33)44-34(48(47)67-50)10-6-22-63-44/h3-24H,1-2H3,(H,64,65)(H,66,67)
InChIKeyXCZLWXCPRNPHSL-UHFFFAOYSA-N
MW957.00 g/mol
LogP14.87
Rot. Bonds6

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

2-[4-[4-[3,3,4,4,5,5-hexafluoro-2-[5-[4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)phenyl]-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]-1H-imidazo[4,5-f][1,10]phenanthroline (PubChem CID 101418488) has the molecular formula C53H30F6N8S2 and a molecular weight of 957.00 g/mol. Its IUPAC name is 2-[4-[4-[3,3,4,4,5,5-hexafluoro-2-[5-[4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)phenyl]-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]-1H-imidazo[4,5-f][1,10]phenanthroline.

Molecular Properties

Compound Name2-[4-[4-[3,3,4,4,5,5-hexafluoro-2-[5-[4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)phenyl]-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]-1H-imidazo[4,5-f][1,10]phenanthroline
PubChem CID101418488
Molecular FormulaC53H30F6N8S2
Molecular Weight957.00 g/mol
Exact Mass956.19
IUPAC Name2-[4-[4-[3,3,4,4,5,5-hexafluoro-2-[5-[4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)phenyl]-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]-1H-imidazo[4,5-f][1,10]phenanthroline
SMILESCc1sc(-c2ccc(-c3nc4c5cccnc5c5ncccc5c4[nH]3)cc2)cc1C1=C(c2cc(-c3ccc(-c4nc5c6cccnc6c6ncccc6c5[nH]4)cc3)sc2C)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C53H30F6N8S2/c1-25-35(23-37(68-25)27-11-15-29(16-12-27)49-64-45-31-7-3-19-60-41(31)42-32(46(45)65-49)8-4-20-61-42)39-40(52(56,57)53(58,59)51(39,54)55)36-24-38(69-26(36)2)28-13-17-30(18-14-28)50-66-47-33-9-5-21-62-43(33)44-34(48(47)67-50)10-6-22-63-44/h3-24H,1-2H3,(H,64,65)(H,66,67)
InChIKeyXCZLWXCPRNPHSL-UHFFFAOYSA-N
XLogP14.87
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500957.00
LogP ≤ 514.87
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-[4-[3,3,4,4,5,5-hexafluoro-2-[5-[4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)phenyl]-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]-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
N-(1H-benzimidazol-2-ylmethyl)-N-[[4-[[[5-[2-methyl-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]methylamino]methyl]phenyl]methyl]-5,6,7,8-tetrahydroquinolin-8-amine
CID 22018696
bis(2-pyridin-2-ylpyridine);ruthenium;2-[2-(trifluoromethyl)phenyl]-1H-imidazo[4,5-f][1,10]phenanthroline
CID 59456371
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
6-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]pyridin-3-yl]-4-[4-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1-methyl-2H-pyrido[2,3-d]pyrimidine
CID 145038723
6-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]pyridin-3-yl]-5-fluoro-1-methyl-4-[4-(5-methylthiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrido[2,3-d]pyrimidine
CID 145039046
5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-3-[4-(5-fluorothiophen-2-yl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridine;3-[4-(5-methylthiophen-2-yl)-1H-benzimidazol-2-yl]-5-pyridin-3-yl-2H-pyrazolo[3,4-b]pyridine
CID 145664888

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[3,3,4,4,5,5-hexafluoro-2-[5-[4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)phenyl]-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]-1H-imidazo[4,5-f][1,10]phenanthroline?
The IUPAC name of 2-[4-[4-[3,3,4,4,5,5-hexafluoro-2-[5-[4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)phenyl]-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]-1H-imidazo[4,5-f][1,10]phenanthroline (CID 101418488) is 2-[4-[4-[3,3,4,4,5,5-hexafluoro-2-[5-[4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)phenyl]-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]-1H-imidazo[4,5-f][1,10]phenanthroline.
What is the SMILES notation for 2-[4-[4-[3,3,4,4,5,5-hexafluoro-2-[5-[4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)phenyl]-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]-1H-imidazo[4,5-f][1,10]phenanthroline?
The canonical SMILES for 2-[4-[4-[3,3,4,4,5,5-hexafluoro-2-[5-[4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)phenyl]-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]-1H-imidazo[4,5-f][1,10]phenanthroline is Cc1sc(-c2ccc(-c3nc4c5cccnc5c5ncccc5c4[nH]3)cc2)cc1C1=C(c2cc(-c3ccc(-c4nc5c6cccnc6c6ncccc6c5[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-[5-[4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)phenyl]-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]-1H-imidazo[4,5-f][1,10]phenanthroline?
The InChIKey is XCZLWXCPRNPHSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H30F6N8S2/c1-25-35(23-37(68-25)27-11-15-29(16-12-27)49-64-45-31-7-3-19-60-41(31)42-32(46(45)65-49)8-4-20-61-42)39-40(52(56,57)53(58,59)51(39,54)55)36-24-38(69-26(36)2)28-13-17-30(18-14-28)50-66-47-33-9-5-21-62-43(33)44-34(48(47)67-50)10-6-22-63-44/h3-24H,1-2H3,(H,64,65)(H,66,67).
What are the key properties of 2-[4-[4-[3,3,4,4,5,5-hexafluoro-2-[5-[4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)phenyl]-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]-1H-imidazo[4,5-f][1,10]phenanthroline?
2-[4-[4-[3,3,4,4,5,5-hexafluoro-2-[5-[4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)phenyl]-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]-1H-imidazo[4,5-f][1,10]phenanthroline has a molecular weight of 957.00 g/mol, XLogP of 14.87, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[3,3,4,4,5,5-hexafluoro-2-[5-[4-(1H-imidazo[4,5-f][1,10]phenanthrolin-2-yl)phenyl]-2-methylthiophen-3-yl]cyclopenten-1-yl]-5-methylthiophen-2-yl]phenyl]-1H-imidazo[4,5-f][1,10]phenanthroline is sourced from PubChem (CID 101418488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).