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

C39H24F6N6S2 — CID 141046401

IUPAC2-[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
SMILESCc1sc(-c2cc(-c3nc4ccccc4[nH]3)ccn2)cc1C1=C(c2cc(-c3cc(-c4nc5ccccc5[nH]4)ccn3)sc2C)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C39H24F6N6S2/c1-19-23(17-31(52-19)29-15-21(11-13-46-29)35-48-25-7-3-4-8-26(25)49-35)33-34(38(42,43)39(44,45)37(33,40)41)24-18-32(53-20(24)2)30-16-22(12-14-47-30)36-50-27-9-5-6-10-28(27)51-36/h3-18H,1-2H3,(H,48,49)(H,50,51)
InChIKeyYDKGXAHZSCZOSD-UHFFFAOYSA-N
MW754.79 g/mol
LogP11.47
Rot. Bonds6

About 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

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 (PubChem CID 141046401) has the molecular formula C39H24F6N6S2 and a molecular weight of 754.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID141046401
Molecular FormulaC39H24F6N6S2
Molecular Weight754.79 g/mol
Exact Mass754.14
IUPAC Name2-[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
SMILESCc1sc(-c2cc(-c3nc4ccccc4[nH]3)ccn2)cc1C1=C(c2cc(-c3cc(-c4nc5ccccc5[nH]4)ccn3)sc2C)C(F)(F)C(F)(F)C1(F)F
InChIInChI=1S/C39H24F6N6S2/c1-19-23(17-31(52-19)29-15-21(11-13-46-29)35-48-25-7-3-4-8-26(25)49-35)33-34(38(42,43)39(44,45)37(33,40)41)24-18-32(53-20(24)2)30-16-22(12-14-47-30)36-50-27-9-5-6-10-28(27)51-36/h3-18H,1-2H3,(H,48,49)(H,50,51)
InChIKeyYDKGXAHZSCZOSD-UHFFFAOYSA-N
XLogP11.47
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.79
LogP ≤ 511.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

12-(5-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl)-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-4-carbonitrile
CID 44546167
N-(4-(6-(trifluoromethyl)-3H-imidazo[4,5-b]pyridin-2-ylamino)phenethyl)thieno[3,2-d]pyrimidin-4-amine
CID 46883180
4-thiophen-2-yl-6-(trifluoromethyl)-2-(4-(3-(trifluoromethyl)-pyridin-2-yl)piperazin-1-yl)-1H-benzo[d]imidazole
CID 11498144
4-benzo[b]thiophen-2-yl-6-(trifluoromethyl)-2-(4-(3-(trifluoromethyl)pyridin-2-yl)piperazin-1-yl)-1H-benzo[d]imidazole
CID 11656831
2-[[1-[4,4-Bis(4-fluorophenyl)butyl]piperidin-4-yl]methyl]-3-(thiophen-2-ylmethyl)imidazo[4,5-b]pyridine
CID 14013470
Benzo[b]thiophen-2-ylmethyl-{4-[4-(4-fluoro-phenyl)-2-methylsulfanyl-1H-imidazol-5-yl]-pyridin-2-yl}-amine
CID 24905809
N-[[2-(aminomethyl)-3-thienyl]methyl]-N-(1H-benzimidazol-2-ylmethyl)-5,6,7,8-tetrahydroquinolin-8-amine
CID 53319240
N-[4-fluoro-3-(6-thiophen-2-yl-1H-imidazo[4,5-b]pyridin-2-yl)phenyl]pyrrolidine-1-carboxamide
CID 76325177
5-[3-[4-(5-methylthiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]pyridin-3-amine
CID 137088569
3-pyridin-3-yl-N-[3-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]thiophen-2-yl]phenyl]propanamide
CID 44523592
1-[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]-N-[(5-pyridin-2-ylthiophen-2-yl)methyl]methanamine;2,2,2-trifluoroacetic acid
CID 44524240
2-[5-[4-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]phenyl]thiophen-2-yl]-6-(trifluoromethyl)-1H-benzimidazole;2,2,2-trifluoroacetic acid
CID 44524441

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1sc(-c2cc(-c3nc4ccccc4[nH]3)ccn2)cc1C1=C(c2cc(-c3cc(-c4nc5ccccc5[nH]4)ccn3)sc2C)C(F)(F)C(F)(F)C1(F)F.
What is the InChIKey of 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?
The InChIKey is YDKGXAHZSCZOSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H24F6N6S2/c1-19-23(17-31(52-19)29-15-21(11-13-46-29)35-48-25-7-3-4-8-26(25)49-35)33-34(38(42,43)39(44,45)37(33,40)41)24-18-32(53-20(24)2)30-16-22(12-14-47-30)36-50-27-9-5-6-10-28(27)51-36/h3-18H,1-2H3,(H,48,49)(H,50,51).
What are the key properties of 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?
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 has a molecular weight of 754.79 g/mol, XLogP of 11.47, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 141046401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).