2-bromo-6-phenylbenzonitrile;cyclopentylmethanol;2,6-dibromobenzonitrile;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-[(E)-2-(4-formyl-3,5-dimethoxyphenyl)ethenyl]-6-phenylbenzonitrile;2-[(E)-2-[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,5-dimethoxyphenyl]ethenyl]-6-phenylbenzonitrile;palladium;phenylboronic acid;2-phenyl-6-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzonitrile;bis(tritert-butylphosphane)

C138H170B3Br3N6O13P2Pd — CID 157435960

IUPAC2-bromo-6-phenylbenzonitrile;cyclopentylmethanol;2,6-dibromobenzonitrile;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-[(E)-2-(4-formyl-3,5-dimethoxyphenyl)ethenyl]-6-phenylbenzonitrile;2-[(E)-2-[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,5-dimethoxyphenyl]ethenyl]-6-phenylbenzonitrile;palladium;phenylboronic acid;2-phenyl-6-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzonitrile;bis(tritert-butylphosphane)
SMILESC=CB1OC(C)(C)C(C)(C)O1.CC(C)(C)P(C(C)(C)C)C(C)(C)C.CC(C)(C)P(C(C)(C)C)C(C)(C)C.CC1(C)OB(/C=C/c2cccc(-c3ccccc3)c2C#N)OC1(C)C.COc1cc(/C=C/c2cccc(-c3ccccc3)c2C#N)cc(OC)c1C=O.COc1cc(/C=C/c2cccc(-c3ccccc3)c2C#N)cc(OC)c1CN1CCC[C@H]1CO.N#Cc1c(Br)cccc1-c1ccccc1.N#Cc1c(Br)cccc1Br.OB(O)c1ccccc1.OCC1CCCC1.[Pd]
InChIInChI=1S/C29H30N2O3.C24H19NO3.C21H22BNO2.C13H8BrN.2C12H27P.C8H15BO2.C7H3Br2N.C6H7BO2.C6H12O.Pd/c1-33-28-16-21(17-29(34-2)27(28)19-31-15-7-11-24(31)20-32)13-14-23-10-6-12-25(26(23)18-30)22-8-4-3-5-9-22;1-27-23-13-17(14-24(28-2)22(23)16-26)11-12-19-9-6-10-20(21(19)15-25)18-7-4-3-5-8-18;1-20(2)21(3,4)25-22(24-20)14-13-17-11-8-12-18(19(17)15-23)16-9-6-5-7-10-16;14-13-8-4-7-11(12(13)9-15)10-5-2-1-3-6-10;2*1-10(2,3)13(11(4,5)6)12(7,8)9;1-6-9-10-7(2,3)8(4,5)11-9;8-6-2-1-3-7(9)5(6)4-10;8-7(9)6-4-2-1-3-5-6;7-5-6-3-1-2-4-6;/h3-6,8-10,12-14,16-17,24,32H,7,11,15,19-20H2,1-2H3;3-14,16H,1-2H3;5-14H,1-4H3;1-8H;2*1-9H3;6H,1H2,2-5H3;1-3H;1-5,8-9H;6-7H,1-5H2;/b14-13+;12-11+;14-13+;;;;;;;;/t24-;;;;;;;;;;/m0........../s1
InChIKeyBRCGJNNPZJCXSM-ZRNJPSGOSA-N
MW2561.42 g/mol
LogP34.60
Rot. Bonds21

About 2-bromo-6-phenylbenzonitrile;cyclopentylmethanol;2,6-dibromobenzonitrile;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-[(E)-2-(4-formyl-3,5-dimethoxyphenyl)ethenyl]-6-phenylbenzonitrile;2-[(E)-2-[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,5-dimethoxyphenyl]ethenyl]-6-phenylbenzonitrile;palladium;phenylboronic acid;2-phenyl-6-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzonitrile;bis(tritert-butylphosphane)

2-bromo-6-phenylbenzonitrile;cyclopentylmethanol;2,6-dibromobenzonitrile;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-[(E)-2-(4-formyl-3,5-dimethoxyphenyl)ethenyl]-6-phenylbenzonitrile;2-[(E)-2-[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,5-dimethoxyphenyl]ethenyl]-6-phenylbenzonitrile;palladium;phenylboronic acid;2-phenyl-6-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzonitrile;bis(tritert-butylphosphane) (PubChem CID 157435960) has the molecular formula C138H170B3Br3N6O13P2Pd and a molecular weight of 2561.42 g/mol. Its IUPAC name is 2-bromo-6-phenylbenzonitrile;cyclopentylmethanol;2,6-dibromobenzonitrile;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-[(E)-2-(4-formyl-3,5-dimethoxyphenyl)ethenyl]-6-phenylbenzonitrile;2-[(E)-2-[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,5-dimethoxyphenyl]ethenyl]-6-phenylbenzonitrile;palladium;phenylboronic acid;2-phenyl-6-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzonitrile;bis(tritert-butylphosphane).

Molecular Properties

Compound Name2-bromo-6-phenylbenzonitrile;cyclopentylmethanol;2,6-dibromobenzonitrile;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-[(E)-2-(4-formyl-3,5-dimethoxyphenyl)ethenyl]-6-phenylbenzonitrile;2-[(E)-2-[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,5-dimethoxyphenyl]ethenyl]-6-phenylbenzonitrile;palladium;phenylboronic acid;2-phenyl-6-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzonitrile;bis(tritert-butylphosphane)
PubChem CID157435960
Molecular FormulaC138H170B3Br3N6O13P2Pd
Molecular Weight2561.42 g/mol
Exact Mass2556.92
IUPAC Name2-bromo-6-phenylbenzonitrile;cyclopentylmethanol;2,6-dibromobenzonitrile;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-[(E)-2-(4-formyl-3,5-dimethoxyphenyl)ethenyl]-6-phenylbenzonitrile;2-[(E)-2-[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,5-dimethoxyphenyl]ethenyl]-6-phenylbenzonitrile;palladium;phenylboronic acid;2-phenyl-6-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzonitrile;bis(tritert-butylphosphane)
SMILESC=CB1OC(C)(C)C(C)(C)O1.CC(C)(C)P(C(C)(C)C)C(C)(C)C.CC(C)(C)P(C(C)(C)C)C(C)(C)C.CC1(C)OB(/C=C/c2cccc(-c3ccccc3)c2C#N)OC1(C)C.COc1cc(/C=C/c2cccc(-c3ccccc3)c2C#N)cc(OC)c1C=O.COc1cc(/C=C/c2cccc(-c3ccccc3)c2C#N)cc(OC)c1CN1CCC[C@H]1CO.N#Cc1c(Br)cccc1-c1ccccc1.N#Cc1c(Br)cccc1Br.OB(O)c1ccccc1.OCC1CCCC1.[Pd]
InChIInChI=1S/C29H30N2O3.C24H19NO3.C21H22BNO2.C13H8BrN.2C12H27P.C8H15BO2.C7H3Br2N.C6H7BO2.C6H12O.Pd/c1-33-28-16-21(17-29(34-2)27(28)19-31-15-7-11-24(31)20-32)13-14-23-10-6-12-25(26(23)18-30)22-8-4-3-5-9-22;1-27-23-13-17(14-24(28-2)22(23)16-26)11-12-19-9-6-10-20(21(19)15-25)18-7-4-3-5-8-18;1-20(2)21(3,4)25-22(24-20)14-13-17-11-8-12-18(19(17)15-23)16-9-6-5-7-10-16;14-13-8-4-7-11(12(13)9-15)10-5-2-1-3-6-10;2*1-10(2,3)13(11(4,5)6)12(7,8)9;1-6-9-10-7(2,3)8(4,5)11-9;8-6-2-1-3-7(9)5(6)4-10;8-7(9)6-4-2-1-3-5-6;7-5-6-3-1-2-4-6;/h3-6,8-10,12-14,16-17,24,32H,7,11,15,19-20H2,1-2H3;3-14,16H,1-2H3;5-14H,1-4H3;1-8H;2*1-9H3;6H,1H2,2-5H3;1-3H;1-5,8-9H;6-7H,1-5H2;/b14-13+;12-11+;14-13+;;;;;;;;/t24-;;;;;;;;;;/m0........../s1
InChIKeyBRCGJNNPZJCXSM-ZRNJPSGOSA-N
XLogP34.60
TPSA294.02 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds21
Heavy Atoms166
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002561.42
LogP ≤ 534.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 2-bromo-6-phenylbenzonitrile;cyclopentylmethanol;2,6-dibromobenzonitrile;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-[(E)-2-(4-formyl-3,5-dimethoxyphenyl)ethenyl]-6-phenylbenzonitrile;2-[(E)-2-[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,5-dimethoxyphenyl]ethenyl]-6-phenylbenzonitrile;palladium;phenylboronic acid;2-phenyl-6-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzonitrile;bis(tritert-butylphosphane) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-phenylbenzonitrile;cyclopentylmethanol;2,6-dibromobenzonitrile;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-[(E)-2-(4-formyl-3,5-dimethoxyphenyl)ethenyl]-6-phenylbenzonitrile;2-[(E)-2-[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,5-dimethoxyphenyl]ethenyl]-6-phenylbenzonitrile;palladium;phenylboronic acid;2-phenyl-6-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzonitrile;bis(tritert-butylphosphane)?
The IUPAC name of 2-bromo-6-phenylbenzonitrile;cyclopentylmethanol;2,6-dibromobenzonitrile;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-[(E)-2-(4-formyl-3,5-dimethoxyphenyl)ethenyl]-6-phenylbenzonitrile;2-[(E)-2-[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,5-dimethoxyphenyl]ethenyl]-6-phenylbenzonitrile;palladium;phenylboronic acid;2-phenyl-6-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzonitrile;bis(tritert-butylphosphane) (CID 157435960) is 2-bromo-6-phenylbenzonitrile;cyclopentylmethanol;2,6-dibromobenzonitrile;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-[(E)-2-(4-formyl-3,5-dimethoxyphenyl)ethenyl]-6-phenylbenzonitrile;2-[(E)-2-[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,5-dimethoxyphenyl]ethenyl]-6-phenylbenzonitrile;palladium;phenylboronic acid;2-phenyl-6-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzonitrile;bis(tritert-butylphosphane).
What is the SMILES notation for 2-bromo-6-phenylbenzonitrile;cyclopentylmethanol;2,6-dibromobenzonitrile;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-[(E)-2-(4-formyl-3,5-dimethoxyphenyl)ethenyl]-6-phenylbenzonitrile;2-[(E)-2-[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,5-dimethoxyphenyl]ethenyl]-6-phenylbenzonitrile;palladium;phenylboronic acid;2-phenyl-6-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzonitrile;bis(tritert-butylphosphane)?
The canonical SMILES for 2-bromo-6-phenylbenzonitrile;cyclopentylmethanol;2,6-dibromobenzonitrile;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-[(E)-2-(4-formyl-3,5-dimethoxyphenyl)ethenyl]-6-phenylbenzonitrile;2-[(E)-2-[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,5-dimethoxyphenyl]ethenyl]-6-phenylbenzonitrile;palladium;phenylboronic acid;2-phenyl-6-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzonitrile;bis(tritert-butylphosphane) is C=CB1OC(C)(C)C(C)(C)O1.CC(C)(C)P(C(C)(C)C)C(C)(C)C.CC(C)(C)P(C(C)(C)C)C(C)(C)C.CC1(C)OB(/C=C/c2cccc(-c3ccccc3)c2C#N)OC1(C)C.COc1cc(/C=C/c2cccc(-c3ccccc3)c2C#N)cc(OC)c1C=O.COc1cc(/C=C/c2cccc(-c3ccccc3)c2C#N)cc(OC)c1CN1CCC[C@H]1CO.N#Cc1c(Br)cccc1-c1ccccc1.N#Cc1c(Br)cccc1Br.OB(O)c1ccccc1.OCC1CCCC1.[Pd].
What is the InChIKey of 2-bromo-6-phenylbenzonitrile;cyclopentylmethanol;2,6-dibromobenzonitrile;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-[(E)-2-(4-formyl-3,5-dimethoxyphenyl)ethenyl]-6-phenylbenzonitrile;2-[(E)-2-[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,5-dimethoxyphenyl]ethenyl]-6-phenylbenzonitrile;palladium;phenylboronic acid;2-phenyl-6-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzonitrile;bis(tritert-butylphosphane)?
The InChIKey is BRCGJNNPZJCXSM-ZRNJPSGOSA-N. The full InChI is InChI=1S/C29H30N2O3.C24H19NO3.C21H22BNO2.C13H8BrN.2C12H27P.C8H15BO2.C7H3Br2N.C6H7BO2.C6H12O.Pd/c1-33-28-16-21(17-29(34-2)27(28)19-31-15-7-11-24(31)20-32)13-14-23-10-6-12-25(26(23)18-30)22-8-4-3-5-9-22;1-27-23-13-17(14-24(28-2)22(23)16-26)11-12-19-9-6-10-20(21(19)15-25)18-7-4-3-5-8-18;1-20(2)21(3,4)25-22(24-20)14-13-17-11-8-12-18(19(17)15-23)16-9-6-5-7-10-16;14-13-8-4-7-11(12(13)9-15)10-5-2-1-3-6-10;2*1-10(2,3)13(11(4,5)6)12(7,8)9;1-6-9-10-7(2,3)8(4,5)11-9;8-6-2-1-3-7(9)5(6)4-10;8-7(9)6-4-2-1-3-5-6;7-5-6-3-1-2-4-6;/h3-6,8-10,12-14,16-17,24,32H,7,11,15,19-20H2,1-2H3;3-14,16H,1-2H3;5-14H,1-4H3;1-8H;2*1-9H3;6H,1H2,2-5H3;1-3H;1-5,8-9H;6-7H,1-5H2;/b14-13+;12-11+;14-13+;;;;;;;;/t24-;;;;;;;;;;/m0........../s1.
What are the key properties of 2-bromo-6-phenylbenzonitrile;cyclopentylmethanol;2,6-dibromobenzonitrile;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-[(E)-2-(4-formyl-3,5-dimethoxyphenyl)ethenyl]-6-phenylbenzonitrile;2-[(E)-2-[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,5-dimethoxyphenyl]ethenyl]-6-phenylbenzonitrile;palladium;phenylboronic acid;2-phenyl-6-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzonitrile;bis(tritert-butylphosphane)?
2-bromo-6-phenylbenzonitrile;cyclopentylmethanol;2,6-dibromobenzonitrile;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-[(E)-2-(4-formyl-3,5-dimethoxyphenyl)ethenyl]-6-phenylbenzonitrile;2-[(E)-2-[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,5-dimethoxyphenyl]ethenyl]-6-phenylbenzonitrile;palladium;phenylboronic acid;2-phenyl-6-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzonitrile;bis(tritert-butylphosphane) has a molecular weight of 2561.42 g/mol, XLogP of 34.60, 21 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-phenylbenzonitrile;cyclopentylmethanol;2,6-dibromobenzonitrile;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;2-[(E)-2-(4-formyl-3,5-dimethoxyphenyl)ethenyl]-6-phenylbenzonitrile;2-[(E)-2-[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3,5-dimethoxyphenyl]ethenyl]-6-phenylbenzonitrile;palladium;phenylboronic acid;2-phenyl-6-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzonitrile;bis(tritert-butylphosphane) is sourced from PubChem (CID 157435960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).