ethane;1-fluorobenzimidazole;1-fluorobenzotriazole;1-fluoroimidazole;bis(1-fluoroindole);bis(1-fluoropyrazole);1-fluoropyrrole;1-fluoro-1,2,4-triazole;nonakis(1,3,3,4,4,6,6-heptafluoro-7-methylnonane);methane

C158H261F72N17 — CID 157436424

IUPACethane;1-fluorobenzimidazole;1-fluorobenzotriazole;1-fluoroimidazole;bis(1-fluoroindole);bis(1-fluoropyrazole);1-fluoropyrrole;1-fluoro-1,2,4-triazole;nonakis(1,3,3,4,4,6,6-heptafluoro-7-methylnonane);methane
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CC.CC.CC.CCC(C)C(F)(F)CC(F)(F)C(F)(F)CCF.CCC(C)C(F)(F)CC(F)(F)C(F)(F)CCF.CCC(C)C(F)(F)CC(F)(F)C(F)(F)CCF.CCC(C)C(F)(F)CC(F)(F)C(F)(F)CCF.CCC(C)C(F)(F)CC(F)(F)C(F)(F)CCF.CCC(C)C(F)(F)CC(F)(F)C(F)(F)CCF.CCC(C)C(F)(F)CC(F)(F)C(F)(F)CCF.CCC(C)C(F)(F)CC(F)(F)C(F)(F)CCF.CCC(C)C(F)(F)CC(F)(F)C(F)(F)CCF.Fn1ccc2ccccc21.Fn1ccc2ccccc21.Fn1cccc1.Fn1cccn1.Fn1cccn1.Fn1ccnc1.Fn1cnc2ccccc21.Fn1cncn1.Fn1nnc2ccccc21
InChIInChI=1S/9C10H15F7.2C8H6FN.C7H5FN2.C6H4FN3.C4H4FN.3C3H3FN2.C2H2FN3.3C2H6.18CH4/c9*1-3-7(2)8(12,13)6-10(16,17)9(14,15)4-5-11;2*9-10-6-5-7-3-1-2-4-8(7)10;8-10-5-9-6-3-1-2-4-7(6)10;7-10-6-4-2-1-3-5(6)8-9-10;5-6-3-1-2-4-6;4-6-2-1-5-3-6;2*4-6-3-1-2-5-6;3-6-2-4-1-5-6;3*1-2;;;;;;;;;;;;;;;;;;/h9*7H,3-6H2,1-2H3;2*1-6H;1-5H;1-4H;1-4H;3*1-3H;1-2H;3*1-2H3;18*1H4
InChIKeyBRDSVWNHDZBQEW-UHFFFAOYSA-N
MW3766.80 g/mol
LogP67.48
Rot. Bonds63

About ethane;1-fluorobenzimidazole;1-fluorobenzotriazole;1-fluoroimidazole;bis(1-fluoroindole);bis(1-fluoropyrazole);1-fluoropyrrole;1-fluoro-1,2,4-triazole;nonakis(1,3,3,4,4,6,6-heptafluoro-7-methylnonane);methane

ethane;1-fluorobenzimidazole;1-fluorobenzotriazole;1-fluoroimidazole;bis(1-fluoroindole);bis(1-fluoropyrazole);1-fluoropyrrole;1-fluoro-1,2,4-triazole;nonakis(1,3,3,4,4,6,6-heptafluoro-7-methylnonane);methane (PubChem CID 157436424) has the molecular formula C158H261F72N17 and a molecular weight of 3766.80 g/mol. Its IUPAC name is ethane;1-fluorobenzimidazole;1-fluorobenzotriazole;1-fluoroimidazole;bis(1-fluoroindole);bis(1-fluoropyrazole);1-fluoropyrrole;1-fluoro-1,2,4-triazole;nonakis(1,3,3,4,4,6,6-heptafluoro-7-methylnonane);methane.

Molecular Properties

Compound Nameethane;1-fluorobenzimidazole;1-fluorobenzotriazole;1-fluoroimidazole;bis(1-fluoroindole);bis(1-fluoropyrazole);1-fluoropyrrole;1-fluoro-1,2,4-triazole;nonakis(1,3,3,4,4,6,6-heptafluoro-7-methylnonane);methane
PubChem CID157436424
Molecular FormulaC158H261F72N17
Molecular Weight3766.80 g/mol
Exact Mass3764.98
IUPAC Nameethane;1-fluorobenzimidazole;1-fluorobenzotriazole;1-fluoroimidazole;bis(1-fluoroindole);bis(1-fluoropyrazole);1-fluoropyrrole;1-fluoro-1,2,4-triazole;nonakis(1,3,3,4,4,6,6-heptafluoro-7-methylnonane);methane
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CC.CC.CC.CCC(C)C(F)(F)CC(F)(F)C(F)(F)CCF.CCC(C)C(F)(F)CC(F)(F)C(F)(F)CCF.CCC(C)C(F)(F)CC(F)(F)C(F)(F)CCF.CCC(C)C(F)(F)CC(F)(F)C(F)(F)CCF.CCC(C)C(F)(F)CC(F)(F)C(F)(F)CCF.CCC(C)C(F)(F)CC(F)(F)C(F)(F)CCF.CCC(C)C(F)(F)CC(F)(F)C(F)(F)CCF.CCC(C)C(F)(F)CC(F)(F)C(F)(F)CCF.CCC(C)C(F)(F)CC(F)(F)C(F)(F)CCF.Fn1ccc2ccccc21.Fn1ccc2ccccc21.Fn1cccc1.Fn1cccn1.Fn1cccn1.Fn1ccnc1.Fn1cnc2ccccc21.Fn1cncn1.Fn1nnc2ccccc21
InChIInChI=1S/9C10H15F7.2C8H6FN.C7H5FN2.C6H4FN3.C4H4FN.3C3H3FN2.C2H2FN3.3C2H6.18CH4/c9*1-3-7(2)8(12,13)6-10(16,17)9(14,15)4-5-11;2*9-10-6-5-7-3-1-2-4-8(7)10;8-10-5-9-6-3-1-2-4-7(6)10;7-10-6-4-2-1-3-5(6)8-9-10;5-6-3-1-2-4-6;4-6-2-1-5-3-6;2*4-6-3-1-2-5-6;3-6-2-4-1-5-6;3*1-2;;;;;;;;;;;;;;;;;;/h9*7H,3-6H2,1-2H3;2*1-6H;1-5H;1-4H;1-4H;3*1-3H;1-2H;3*1-2H3;18*1H4
InChIKeyBRDSVWNHDZBQEW-UHFFFAOYSA-N
XLogP67.48
TPSA147.49 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds63
Heavy Atoms247
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003766.80
LogP ≤ 567.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze ethane;1-fluorobenzimidazole;1-fluorobenzotriazole;1-fluoroimidazole;bis(1-fluoroindole);bis(1-fluoropyrazole);1-fluoropyrrole;1-fluoro-1,2,4-triazole;nonakis(1,3,3,4,4,6,6-heptafluoro-7-methylnonane);methane with MolForge

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Related Compounds

2-propyl-5-(1-propylbenzimidazol-2-yl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrazolo[1,5-a]pyridine
CID 76321525
2-(4-Fluorophenyl)-4-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]pyrimido[1,2-a]benzimidazole
CID 155547576
4-[3-Methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]-2-phenylpyrimido[1,2-a]benzimidazole
CID 155554292
2-(4-Fluorophenyl)-4-(5-imidazol-1-yl-3-methyl-1-phenylpyrazol-4-yl)pyrimido[1,2-a]benzimidazole
CID 177654752
4-(5-Imidazol-1-yl-3-methyl-1-phenylpyrazol-4-yl)-2-(4-methylphenyl)pyrimido[1,2-a]benzimidazole
CID 177657068
5-(2-Benzyl-2H-indazol-6-yl)-7-[4-(3,3-difluoro-pyrrolidin-1-ylmethyl)-phenyl]-pyrrolo[2,1-f][1,2,4]triazin-4-ylamine
CID 58529747
4-[4-[1,1,1,3,3,3-Hexafluoro-2-(4-pyrazolo[1,5-a]benzimidazol-4-ylphenyl)propan-2-yl]phenyl]pyrazolo[1,5-a]benzimidazole
CID 59500326
1-[2-(4-Fluorophenyl)-2-imidazol-1-yl-1-indol-1-ylethyl]benzotriazole
CID 69873339
5-tert-Butyl-7-(3,3-difluoro-pyrrolidin-1-yl)-3-(3-trifluoromethyl-1-trityl-1H-pyrazol-4-ylmethyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidine
CID 86683333
1,2-Bis[1-(2-pyrrolidin-1-ylethyl)pyrazol-4-yl]-1,2-bis[8-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]hydrazine
CID 87577660
5-tert-Butyl-7-(3,3-difluoro-pyrrolidin-1-yl)-2-(3-trifluoromethyl-1-trityl-1H-pyrazol-4-ylmethyl)-2H-[1,2,3]triazolo[4,5-d]pyrimidine
CID 89586309
2-Methyl-1-[2-[2-[6-phenyl-2-(2-phenylphenyl)-3-pyridinyl]phenyl]phenyl]benzimidazole;3-[2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-2-[3-[2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-2-pyridinyl]pyridine
CID 91366751

Frequently Asked Questions

What is the IUPAC name of ethane;1-fluorobenzimidazole;1-fluorobenzotriazole;1-fluoroimidazole;bis(1-fluoroindole);bis(1-fluoropyrazole);1-fluoropyrrole;1-fluoro-1,2,4-triazole;nonakis(1,3,3,4,4,6,6-heptafluoro-7-methylnonane);methane?
The IUPAC name of ethane;1-fluorobenzimidazole;1-fluorobenzotriazole;1-fluoroimidazole;bis(1-fluoroindole);bis(1-fluoropyrazole);1-fluoropyrrole;1-fluoro-1,2,4-triazole;nonakis(1,3,3,4,4,6,6-heptafluoro-7-methylnonane);methane (CID 157436424) is ethane;1-fluorobenzimidazole;1-fluorobenzotriazole;1-fluoroimidazole;bis(1-fluoroindole);bis(1-fluoropyrazole);1-fluoropyrrole;1-fluoro-1,2,4-triazole;nonakis(1,3,3,4,4,6,6-heptafluoro-7-methylnonane);methane.
What is the SMILES notation for ethane;1-fluorobenzimidazole;1-fluorobenzotriazole;1-fluoroimidazole;bis(1-fluoroindole);bis(1-fluoropyrazole);1-fluoropyrrole;1-fluoro-1,2,4-triazole;nonakis(1,3,3,4,4,6,6-heptafluoro-7-methylnonane);methane?
The canonical SMILES for ethane;1-fluorobenzimidazole;1-fluorobenzotriazole;1-fluoroimidazole;bis(1-fluoroindole);bis(1-fluoropyrazole);1-fluoropyrrole;1-fluoro-1,2,4-triazole;nonakis(1,3,3,4,4,6,6-heptafluoro-7-methylnonane);methane is C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.C.CC.CC.CC.CCC(C)C(F)(F)CC(F)(F)C(F)(F)CCF.CCC(C)C(F)(F)CC(F)(F)C(F)(F)CCF.CCC(C)C(F)(F)CC(F)(F)C(F)(F)CCF.CCC(C)C(F)(F)CC(F)(F)C(F)(F)CCF.CCC(C)C(F)(F)CC(F)(F)C(F)(F)CCF.CCC(C)C(F)(F)CC(F)(F)C(F)(F)CCF.CCC(C)C(F)(F)CC(F)(F)C(F)(F)CCF.CCC(C)C(F)(F)CC(F)(F)C(F)(F)CCF.CCC(C)C(F)(F)CC(F)(F)C(F)(F)CCF.Fn1ccc2ccccc21.Fn1ccc2ccccc21.Fn1cccc1.Fn1cccn1.Fn1cccn1.Fn1ccnc1.Fn1cnc2ccccc21.Fn1cncn1.Fn1nnc2ccccc21.
What is the InChIKey of ethane;1-fluorobenzimidazole;1-fluorobenzotriazole;1-fluoroimidazole;bis(1-fluoroindole);bis(1-fluoropyrazole);1-fluoropyrrole;1-fluoro-1,2,4-triazole;nonakis(1,3,3,4,4,6,6-heptafluoro-7-methylnonane);methane?
The InChIKey is BRDSVWNHDZBQEW-UHFFFAOYSA-N. The full InChI is InChI=1S/9C10H15F7.2C8H6FN.C7H5FN2.C6H4FN3.C4H4FN.3C3H3FN2.C2H2FN3.3C2H6.18CH4/c9*1-3-7(2)8(12,13)6-10(16,17)9(14,15)4-5-11;2*9-10-6-5-7-3-1-2-4-8(7)10;8-10-5-9-6-3-1-2-4-7(6)10;7-10-6-4-2-1-3-5(6)8-9-10;5-6-3-1-2-4-6;4-6-2-1-5-3-6;2*4-6-3-1-2-5-6;3-6-2-4-1-5-6;3*1-2;;;;;;;;;;;;;;;;;;/h9*7H,3-6H2,1-2H3;2*1-6H;1-5H;1-4H;1-4H;3*1-3H;1-2H;3*1-2H3;18*1H4.
What are the key properties of ethane;1-fluorobenzimidazole;1-fluorobenzotriazole;1-fluoroimidazole;bis(1-fluoroindole);bis(1-fluoropyrazole);1-fluoropyrrole;1-fluoro-1,2,4-triazole;nonakis(1,3,3,4,4,6,6-heptafluoro-7-methylnonane);methane?
ethane;1-fluorobenzimidazole;1-fluorobenzotriazole;1-fluoroimidazole;bis(1-fluoroindole);bis(1-fluoropyrazole);1-fluoropyrrole;1-fluoro-1,2,4-triazole;nonakis(1,3,3,4,4,6,6-heptafluoro-7-methylnonane);methane has a molecular weight of 3766.80 g/mol, XLogP of 67.48, 63 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-fluorobenzimidazole;1-fluorobenzotriazole;1-fluoroimidazole;bis(1-fluoroindole);bis(1-fluoropyrazole);1-fluoropyrrole;1-fluoro-1,2,4-triazole;nonakis(1,3,3,4,4,6,6-heptafluoro-7-methylnonane);methane is sourced from PubChem (CID 157436424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).