2-(4-bromophenyl)acetonitrile;(Z)-2-(4-bromophenyl)-3-[4-(2-phenylethynyl)phenyl]prop-2-enenitrile;(Z)-2-[4-(1-ethylpyridin-1-ium-4-yl)phenyl]-3-[4-(2-phenylethynyl)phenyl]prop-2-enenitrile;iodoethane;4-(2-phenylethynyl)benzaldehyde;(Z)-3-[4-(2-phenylethynyl)phenyl]-2-(4-pyridin-4-ylphenyl)prop-2-enenitrile;pyridin-4-ylboronic acid;hexafluorophosphate

C111H82BBr2F6IN7O3P — CID 157252510

IUPAC2-(4-bromophenyl)acetonitrile;(Z)-2-(4-bromophenyl)-3-[4-(2-phenylethynyl)phenyl]prop-2-enenitrile;(Z)-2-[4-(1-ethylpyridin-1-ium-4-yl)phenyl]-3-[4-(2-phenylethynyl)phenyl]prop-2-enenitrile;iodoethane;4-(2-phenylethynyl)benzaldehyde;(Z)-3-[4-(2-phenylethynyl)phenyl]-2-(4-pyridin-4-ylphenyl)prop-2-enenitrile;pyridin-4-ylboronic acid;hexafluorophosphate
SMILESCCI.CC[n+]1ccc(-c2ccc(/C(C#N)=C/c3ccc(C#Cc4ccccc4)cc3)cc2)cc1.F[P-](F)(F)(F)(F)F.N#C/C(=C\c1ccc(C#Cc2ccccc2)cc1)c1ccc(-c2ccncc2)cc1.N#C/C(=C\c1ccc(C#Cc2ccccc2)cc1)c1ccc(Br)cc1.N#CCc1ccc(Br)cc1.O=Cc1ccc(C#Cc2ccccc2)cc1.OB(O)c1ccncc1
InChIInChI=1S/C30H23N2.C28H18N2.C23H14BrN.C15H10O.C8H6BrN.C5H6BNO2.C2H5I.F6P/c1-2-32-20-18-29(19-21-32)27-14-16-28(17-15-27)30(23-31)22-26-12-10-25(11-13-26)9-8-24-6-4-3-5-7-24;29-21-28(26-14-12-25(13-15-26)27-16-18-30-19-17-27)20-24-10-8-23(9-11-24)7-6-22-4-2-1-3-5-22;24-23-14-12-21(13-15-23)22(17-25)16-20-10-8-19(9-11-20)7-6-18-4-2-1-3-5-18;16-12-15-10-8-14(9-11-15)7-6-13-4-2-1-3-5-13;9-8-3-1-7(2-4-8)5-6-10;8-6(9)5-1-3-7-4-2-5;1-2-3;1-7(2,3,4,5)6/h3-7,10-22H,2H2,1H3;1-5,8-20H;1-5,8-16H;1-5,8-12H;1-4H,5H2;1-4,8-9H;2H2,1H3;/q+1;;;;;;;-1/b30-22+;28-20+;22-16+;;;;;
InChIKeyFUSAUWHGGIYXJA-FIWBAUOVSA-N
MW2004.41 g/mol
LogP27.25
Rot. Bonds12

About 2-(4-bromophenyl)acetonitrile;(Z)-2-(4-bromophenyl)-3-[4-(2-phenylethynyl)phenyl]prop-2-enenitrile;(Z)-2-[4-(1-ethylpyridin-1-ium-4-yl)phenyl]-3-[4-(2-phenylethynyl)phenyl]prop-2-enenitrile;iodoethane;4-(2-phenylethynyl)benzaldehyde;(Z)-3-[4-(2-phenylethynyl)phenyl]-2-(4-pyridin-4-ylphenyl)prop-2-enenitrile;pyridin-4-ylboronic acid;hexafluorophosphate

2-(4-bromophenyl)acetonitrile;(Z)-2-(4-bromophenyl)-3-[4-(2-phenylethynyl)phenyl]prop-2-enenitrile;(Z)-2-[4-(1-ethylpyridin-1-ium-4-yl)phenyl]-3-[4-(2-phenylethynyl)phenyl]prop-2-enenitrile;iodoethane;4-(2-phenylethynyl)benzaldehyde;(Z)-3-[4-(2-phenylethynyl)phenyl]-2-(4-pyridin-4-ylphenyl)prop-2-enenitrile;pyridin-4-ylboronic acid;hexafluorophosphate (PubChem CID 157252510) has the molecular formula C111H82BBr2F6IN7O3P and a molecular weight of 2004.41 g/mol. Its IUPAC name is 2-(4-bromophenyl)acetonitrile;(Z)-2-(4-bromophenyl)-3-[4-(2-phenylethynyl)phenyl]prop-2-enenitrile;(Z)-2-[4-(1-ethylpyridin-1-ium-4-yl)phenyl]-3-[4-(2-phenylethynyl)phenyl]prop-2-enenitrile;iodoethane;4-(2-phenylethynyl)benzaldehyde;(Z)-3-[4-(2-phenylethynyl)phenyl]-2-(4-pyridin-4-ylphenyl)prop-2-enenitrile;pyridin-4-ylboronic acid;hexafluorophosphate.

Molecular Properties

Compound Name2-(4-bromophenyl)acetonitrile;(Z)-2-(4-bromophenyl)-3-[4-(2-phenylethynyl)phenyl]prop-2-enenitrile;(Z)-2-[4-(1-ethylpyridin-1-ium-4-yl)phenyl]-3-[4-(2-phenylethynyl)phenyl]prop-2-enenitrile;iodoethane;4-(2-phenylethynyl)benzaldehyde;(Z)-3-[4-(2-phenylethynyl)phenyl]-2-(4-pyridin-4-ylphenyl)prop-2-enenitrile;pyridin-4-ylboronic acid;hexafluorophosphate
PubChem CID157252510
Molecular FormulaC111H82BBr2F6IN7O3P
Molecular Weight2004.41 g/mol
Exact Mass2001.36
IUPAC Name2-(4-bromophenyl)acetonitrile;(Z)-2-(4-bromophenyl)-3-[4-(2-phenylethynyl)phenyl]prop-2-enenitrile;(Z)-2-[4-(1-ethylpyridin-1-ium-4-yl)phenyl]-3-[4-(2-phenylethynyl)phenyl]prop-2-enenitrile;iodoethane;4-(2-phenylethynyl)benzaldehyde;(Z)-3-[4-(2-phenylethynyl)phenyl]-2-(4-pyridin-4-ylphenyl)prop-2-enenitrile;pyridin-4-ylboronic acid;hexafluorophosphate
SMILESCCI.CC[n+]1ccc(-c2ccc(/C(C#N)=C/c3ccc(C#Cc4ccccc4)cc3)cc2)cc1.F[P-](F)(F)(F)(F)F.N#C/C(=C\c1ccc(C#Cc2ccccc2)cc1)c1ccc(-c2ccncc2)cc1.N#C/C(=C\c1ccc(C#Cc2ccccc2)cc1)c1ccc(Br)cc1.N#CCc1ccc(Br)cc1.O=Cc1ccc(C#Cc2ccccc2)cc1.OB(O)c1ccncc1
InChIInChI=1S/C30H23N2.C28H18N2.C23H14BrN.C15H10O.C8H6BrN.C5H6BNO2.C2H5I.F6P/c1-2-32-20-18-29(19-21-32)27-14-16-28(17-15-27)30(23-31)22-26-12-10-25(11-13-26)9-8-24-6-4-3-5-7-24;29-21-28(26-14-12-25(13-15-26)27-16-18-30-19-17-27)20-24-10-8-23(9-11-24)7-6-22-4-2-1-3-5-22;24-23-14-12-21(13-15-23)22(17-25)16-20-10-8-19(9-11-20)7-6-18-4-2-1-3-5-18;16-12-15-10-8-14(9-11-15)7-6-13-4-2-1-3-5-13;9-8-3-1-7(2-4-8)5-6-10;8-6(9)5-1-3-7-4-2-5;1-2-3;1-7(2,3,4,5)6/h3-7,10-22H,2H2,1H3;1-5,8-20H;1-5,8-16H;1-5,8-12H;1-4H,5H2;1-4,8-9H;2H2,1H3;/q+1;;;;;;;-1/b30-22+;28-20+;22-16+;;;;;
InChIKeyFUSAUWHGGIYXJA-FIWBAUOVSA-N
XLogP27.25
TPSA182.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms132
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002004.41
LogP ≤ 527.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 2-(4-bromophenyl)acetonitrile;(Z)-2-(4-bromophenyl)-3-[4-(2-phenylethynyl)phenyl]prop-2-enenitrile;(Z)-2-[4-(1-ethylpyridin-1-ium-4-yl)phenyl]-3-[4-(2-phenylethynyl)phenyl]prop-2-enenitrile;iodoethane;4-(2-phenylethynyl)benzaldehyde;(Z)-3-[4-(2-phenylethynyl)phenyl]-2-(4-pyridin-4-ylphenyl)prop-2-enenitrile;pyridin-4-ylboronic acid;hexafluorophosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)acetonitrile;(Z)-2-(4-bromophenyl)-3-[4-(2-phenylethynyl)phenyl]prop-2-enenitrile;(Z)-2-[4-(1-ethylpyridin-1-ium-4-yl)phenyl]-3-[4-(2-phenylethynyl)phenyl]prop-2-enenitrile;iodoethane;4-(2-phenylethynyl)benzaldehyde;(Z)-3-[4-(2-phenylethynyl)phenyl]-2-(4-pyridin-4-ylphenyl)prop-2-enenitrile;pyridin-4-ylboronic acid;hexafluorophosphate?
The IUPAC name of 2-(4-bromophenyl)acetonitrile;(Z)-2-(4-bromophenyl)-3-[4-(2-phenylethynyl)phenyl]prop-2-enenitrile;(Z)-2-[4-(1-ethylpyridin-1-ium-4-yl)phenyl]-3-[4-(2-phenylethynyl)phenyl]prop-2-enenitrile;iodoethane;4-(2-phenylethynyl)benzaldehyde;(Z)-3-[4-(2-phenylethynyl)phenyl]-2-(4-pyridin-4-ylphenyl)prop-2-enenitrile;pyridin-4-ylboronic acid;hexafluorophosphate (CID 157252510) is 2-(4-bromophenyl)acetonitrile;(Z)-2-(4-bromophenyl)-3-[4-(2-phenylethynyl)phenyl]prop-2-enenitrile;(Z)-2-[4-(1-ethylpyridin-1-ium-4-yl)phenyl]-3-[4-(2-phenylethynyl)phenyl]prop-2-enenitrile;iodoethane;4-(2-phenylethynyl)benzaldehyde;(Z)-3-[4-(2-phenylethynyl)phenyl]-2-(4-pyridin-4-ylphenyl)prop-2-enenitrile;pyridin-4-ylboronic acid;hexafluorophosphate.
What is the SMILES notation for 2-(4-bromophenyl)acetonitrile;(Z)-2-(4-bromophenyl)-3-[4-(2-phenylethynyl)phenyl]prop-2-enenitrile;(Z)-2-[4-(1-ethylpyridin-1-ium-4-yl)phenyl]-3-[4-(2-phenylethynyl)phenyl]prop-2-enenitrile;iodoethane;4-(2-phenylethynyl)benzaldehyde;(Z)-3-[4-(2-phenylethynyl)phenyl]-2-(4-pyridin-4-ylphenyl)prop-2-enenitrile;pyridin-4-ylboronic acid;hexafluorophosphate?
The canonical SMILES for 2-(4-bromophenyl)acetonitrile;(Z)-2-(4-bromophenyl)-3-[4-(2-phenylethynyl)phenyl]prop-2-enenitrile;(Z)-2-[4-(1-ethylpyridin-1-ium-4-yl)phenyl]-3-[4-(2-phenylethynyl)phenyl]prop-2-enenitrile;iodoethane;4-(2-phenylethynyl)benzaldehyde;(Z)-3-[4-(2-phenylethynyl)phenyl]-2-(4-pyridin-4-ylphenyl)prop-2-enenitrile;pyridin-4-ylboronic acid;hexafluorophosphate is CCI.CC[n+]1ccc(-c2ccc(/C(C#N)=C/c3ccc(C#Cc4ccccc4)cc3)cc2)cc1.F[P-](F)(F)(F)(F)F.N#C/C(=C\c1ccc(C#Cc2ccccc2)cc1)c1ccc(-c2ccncc2)cc1.N#C/C(=C\c1ccc(C#Cc2ccccc2)cc1)c1ccc(Br)cc1.N#CCc1ccc(Br)cc1.O=Cc1ccc(C#Cc2ccccc2)cc1.OB(O)c1ccncc1.
What is the InChIKey of 2-(4-bromophenyl)acetonitrile;(Z)-2-(4-bromophenyl)-3-[4-(2-phenylethynyl)phenyl]prop-2-enenitrile;(Z)-2-[4-(1-ethylpyridin-1-ium-4-yl)phenyl]-3-[4-(2-phenylethynyl)phenyl]prop-2-enenitrile;iodoethane;4-(2-phenylethynyl)benzaldehyde;(Z)-3-[4-(2-phenylethynyl)phenyl]-2-(4-pyridin-4-ylphenyl)prop-2-enenitrile;pyridin-4-ylboronic acid;hexafluorophosphate?
The InChIKey is FUSAUWHGGIYXJA-FIWBAUOVSA-N. The full InChI is InChI=1S/C30H23N2.C28H18N2.C23H14BrN.C15H10O.C8H6BrN.C5H6BNO2.C2H5I.F6P/c1-2-32-20-18-29(19-21-32)27-14-16-28(17-15-27)30(23-31)22-26-12-10-25(11-13-26)9-8-24-6-4-3-5-7-24;29-21-28(26-14-12-25(13-15-26)27-16-18-30-19-17-27)20-24-10-8-23(9-11-24)7-6-22-4-2-1-3-5-22;24-23-14-12-21(13-15-23)22(17-25)16-20-10-8-19(9-11-20)7-6-18-4-2-1-3-5-18;16-12-15-10-8-14(9-11-15)7-6-13-4-2-1-3-5-13;9-8-3-1-7(2-4-8)5-6-10;8-6(9)5-1-3-7-4-2-5;1-2-3;1-7(2,3,4,5)6/h3-7,10-22H,2H2,1H3;1-5,8-20H;1-5,8-16H;1-5,8-12H;1-4H,5H2;1-4,8-9H;2H2,1H3;/q+1;;;;;;;-1/b30-22+;28-20+;22-16+;;;;;.
What are the key properties of 2-(4-bromophenyl)acetonitrile;(Z)-2-(4-bromophenyl)-3-[4-(2-phenylethynyl)phenyl]prop-2-enenitrile;(Z)-2-[4-(1-ethylpyridin-1-ium-4-yl)phenyl]-3-[4-(2-phenylethynyl)phenyl]prop-2-enenitrile;iodoethane;4-(2-phenylethynyl)benzaldehyde;(Z)-3-[4-(2-phenylethynyl)phenyl]-2-(4-pyridin-4-ylphenyl)prop-2-enenitrile;pyridin-4-ylboronic acid;hexafluorophosphate?
2-(4-bromophenyl)acetonitrile;(Z)-2-(4-bromophenyl)-3-[4-(2-phenylethynyl)phenyl]prop-2-enenitrile;(Z)-2-[4-(1-ethylpyridin-1-ium-4-yl)phenyl]-3-[4-(2-phenylethynyl)phenyl]prop-2-enenitrile;iodoethane;4-(2-phenylethynyl)benzaldehyde;(Z)-3-[4-(2-phenylethynyl)phenyl]-2-(4-pyridin-4-ylphenyl)prop-2-enenitrile;pyridin-4-ylboronic acid;hexafluorophosphate has a molecular weight of 2004.41 g/mol, XLogP of 27.25, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)acetonitrile;(Z)-2-(4-bromophenyl)-3-[4-(2-phenylethynyl)phenyl]prop-2-enenitrile;(Z)-2-[4-(1-ethylpyridin-1-ium-4-yl)phenyl]-3-[4-(2-phenylethynyl)phenyl]prop-2-enenitrile;iodoethane;4-(2-phenylethynyl)benzaldehyde;(Z)-3-[4-(2-phenylethynyl)phenyl]-2-(4-pyridin-4-ylphenyl)prop-2-enenitrile;pyridin-4-ylboronic acid;hexafluorophosphate is sourced from PubChem (CID 157252510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).