acetylene;1,2-difluorobenzene;bis(2-(2-fluorophenyl)bicyclo[2.2.1]heptane-2-carbonitrile)

C36H34F4N2 — CID 159789998

IUPACacetylene;1,2-difluorobenzene;bis(2-(2-fluorophenyl)bicyclo[2.2.1]heptane-2-carbonitrile)
SMILESC#C.Fc1ccccc1F.N#CC1(c2ccccc2F)CC2CCC1C2.N#CC1(c2ccccc2F)CC2CCC1C2
InChIInChI=1S/2C14H14FN.C6H4F2.C2H2/c2*15-13-4-2-1-3-12(13)14(9-16)8-10-5-6-11(14)7-10;7-5-3-1-2-4-6(5)8;1-2/h2*1-4,10-11H,5-8H2;1-4H;1-2H
InChIKeyNILAPNVXTGTNSY-UHFFFAOYSA-N
MW570.67 g/mol
LogP9.03
Rot. Bonds2

About acetylene;1,2-difluorobenzene;bis(2-(2-fluorophenyl)bicyclo[2.2.1]heptane-2-carbonitrile)

acetylene;1,2-difluorobenzene;bis(2-(2-fluorophenyl)bicyclo[2.2.1]heptane-2-carbonitrile) (PubChem CID 159789998) has the molecular formula C36H34F4N2 and a molecular weight of 570.67 g/mol. Its IUPAC name is acetylene;1,2-difluorobenzene;bis(2-(2-fluorophenyl)bicyclo[2.2.1]heptane-2-carbonitrile).

Molecular Properties

Compound Nameacetylene;1,2-difluorobenzene;bis(2-(2-fluorophenyl)bicyclo[2.2.1]heptane-2-carbonitrile)
PubChem CID159789998
Molecular FormulaC36H34F4N2
Molecular Weight570.67 g/mol
Exact Mass570.27
IUPAC Nameacetylene;1,2-difluorobenzene;bis(2-(2-fluorophenyl)bicyclo[2.2.1]heptane-2-carbonitrile)
SMILESC#C.Fc1ccccc1F.N#CC1(c2ccccc2F)CC2CCC1C2.N#CC1(c2ccccc2F)CC2CCC1C2
InChIInChI=1S/2C14H14FN.C6H4F2.C2H2/c2*15-13-4-2-1-3-12(13)14(9-16)8-10-5-6-11(14)7-10;7-5-3-1-2-4-6(5)8;1-2/h2*1-4,10-11H,5-8H2;1-4H;1-2H
InChIKeyNILAPNVXTGTNSY-UHFFFAOYSA-N
XLogP9.03
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.67
LogP ≤ 59.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3,4-thiadiazol-2-yl)bicyclo[2.2.1]heptane-2-carbonitrile
CID 130544487
(1S,4R)-2-(2-phenylethynyl)bicyclo[2.2.1]heptan-2-ol
CID 102212474
acetylene;cyclohexane-1,4-diol;1,2-difluorobenzene
CID 144811099
(1R,2S,4R)-2-phenylbicyclo[2.2.1]heptan-2-ol
CID 98544518
3-(2-fluorophenyl)-8-prop-2-ynyl-8-azabicyclo[3.2.1]octan-3-ol
CID 3836304
3-(2-fluorophenyl)-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-ol
CID 171965109
(1R)-2-cyclohexyl-2-(2-fluorophenyl)cyclopropan-1-amine
CID 105493410
2-(2-aminophenyl)adamantane-2-carbonitrile
CID 4658712
1-oxidospiro[1H-indol-1-ium-3,2'-bicyclo[2.2.1]heptane]-2-one
CID 175765351
[2-[(2,3-difluorophenyl)methyl]-2-bicyclo[2.2.1]heptanyl]methanamine
CID 62740993
2-(2-aminophenyl)bicyclo[2.2.1]heptan-2-ol;ethane
CID 90802702
9-ethyl-9-[[2-[(9-ethylfluoren-9-yl)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]fluorene
CID 123442423

Frequently Asked Questions

What is the IUPAC name of acetylene;1,2-difluorobenzene;bis(2-(2-fluorophenyl)bicyclo[2.2.1]heptane-2-carbonitrile)?
The IUPAC name of acetylene;1,2-difluorobenzene;bis(2-(2-fluorophenyl)bicyclo[2.2.1]heptane-2-carbonitrile) (CID 159789998) is acetylene;1,2-difluorobenzene;bis(2-(2-fluorophenyl)bicyclo[2.2.1]heptane-2-carbonitrile).
What is the SMILES notation for acetylene;1,2-difluorobenzene;bis(2-(2-fluorophenyl)bicyclo[2.2.1]heptane-2-carbonitrile)?
The canonical SMILES for acetylene;1,2-difluorobenzene;bis(2-(2-fluorophenyl)bicyclo[2.2.1]heptane-2-carbonitrile) is C#C.Fc1ccccc1F.N#CC1(c2ccccc2F)CC2CCC1C2.N#CC1(c2ccccc2F)CC2CCC1C2.
What is the InChIKey of acetylene;1,2-difluorobenzene;bis(2-(2-fluorophenyl)bicyclo[2.2.1]heptane-2-carbonitrile)?
The InChIKey is NILAPNVXTGTNSY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H14FN.C6H4F2.C2H2/c2*15-13-4-2-1-3-12(13)14(9-16)8-10-5-6-11(14)7-10;7-5-3-1-2-4-6(5)8;1-2/h2*1-4,10-11H,5-8H2;1-4H;1-2H.
What are the key properties of acetylene;1,2-difluorobenzene;bis(2-(2-fluorophenyl)bicyclo[2.2.1]heptane-2-carbonitrile)?
acetylene;1,2-difluorobenzene;bis(2-(2-fluorophenyl)bicyclo[2.2.1]heptane-2-carbonitrile) has a molecular weight of 570.67 g/mol, XLogP of 9.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;1,2-difluorobenzene;bis(2-(2-fluorophenyl)bicyclo[2.2.1]heptane-2-carbonitrile) is sourced from PubChem (CID 159789998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).