(4-bromophenyl)boronic acid;5-(4-bromophenyl)pyridine-2-carbonitrile;5-bromopyridine-2-carbonitrile;5-[4-(4-carbamimidoylphenyl)phenyl]pyridine-2-carboximidamide;(4-isocyanophenyl)boronic acid;5-[4-(4-isocyanophenyl)phenyl]pyridine-2-carbonitrile;dihydrochloride

C69H52B2Br3Cl2N13O4 — CID 160753269

IUPAC(4-bromophenyl)boronic acid;5-(4-bromophenyl)pyridine-2-carbonitrile;5-bromopyridine-2-carbonitrile;5-[4-(4-carbamimidoylphenyl)phenyl]pyridine-2-carboximidamide;(4-isocyanophenyl)boronic acid;5-[4-(4-isocyanophenyl)phenyl]pyridine-2-carbonitrile;dihydrochloride
SMILESCl.Cl.N#Cc1ccc(-c2ccc(Br)cc2)cn1.N#Cc1ccc(Br)cn1.OB(O)c1ccc(Br)cc1.[C-]#[N+]c1ccc(-c2ccc(-c3ccc(C#N)nc3)cc2)cc1.[C-]#[N+]c1ccc(B(O)O)cc1.[H]/N=C(\N)c1ccc(-c2ccc(-c3ccc(/C(N)=N/[H])nc3)cc2)cc1
InChIInChI=1S/C19H17N5.C19H11N3.C12H7BrN2.C7H6BNO2.C6H6BBrO2.C6H3BrN2.2ClH/c20-18(21)15-7-5-13(6-8-15)12-1-3-14(4-2-12)16-9-10-17(19(22)23)24-11-16;1-21-18-9-6-15(7-10-18)14-2-4-16(5-3-14)17-8-11-19(12-20)22-13-17;13-11-4-1-9(2-5-11)10-3-6-12(7-14)15-8-10;1-9-7-4-2-6(3-5-7)8(10)11;8-6-3-1-5(2-4-6)7(9)10;7-5-1-2-6(3-8)9-4-5;;/h1-11H,(H3,20,21)(H3,22,23);2-11,13H;1-6,8H;2-5,10-11H;1-4,9-10H;1-2,4H;2*1H
InChIKeyPLANJCMSQDJWEK-UHFFFAOYSA-N
MW1459.50 g/mol
LogP13.81
Rot. Bonds9

About (4-bromophenyl)boronic acid;5-(4-bromophenyl)pyridine-2-carbonitrile;5-bromopyridine-2-carbonitrile;5-[4-(4-carbamimidoylphenyl)phenyl]pyridine-2-carboximidamide;(4-isocyanophenyl)boronic acid;5-[4-(4-isocyanophenyl)phenyl]pyridine-2-carbonitrile;dihydrochloride

(4-bromophenyl)boronic acid;5-(4-bromophenyl)pyridine-2-carbonitrile;5-bromopyridine-2-carbonitrile;5-[4-(4-carbamimidoylphenyl)phenyl]pyridine-2-carboximidamide;(4-isocyanophenyl)boronic acid;5-[4-(4-isocyanophenyl)phenyl]pyridine-2-carbonitrile;dihydrochloride (PubChem CID 160753269) has the molecular formula C69H52B2Br3Cl2N13O4 and a molecular weight of 1459.50 g/mol. Its IUPAC name is (4-bromophenyl)boronic acid;5-(4-bromophenyl)pyridine-2-carbonitrile;5-bromopyridine-2-carbonitrile;5-[4-(4-carbamimidoylphenyl)phenyl]pyridine-2-carboximidamide;(4-isocyanophenyl)boronic acid;5-[4-(4-isocyanophenyl)phenyl]pyridine-2-carbonitrile;dihydrochloride.

Molecular Properties

Compound Name(4-bromophenyl)boronic acid;5-(4-bromophenyl)pyridine-2-carbonitrile;5-bromopyridine-2-carbonitrile;5-[4-(4-carbamimidoylphenyl)phenyl]pyridine-2-carboximidamide;(4-isocyanophenyl)boronic acid;5-[4-(4-isocyanophenyl)phenyl]pyridine-2-carbonitrile;dihydrochloride
PubChem CID160753269
Molecular FormulaC69H52B2Br3Cl2N13O4
Molecular Weight1459.50 g/mol
Exact Mass1455.14
IUPAC Name(4-bromophenyl)boronic acid;5-(4-bromophenyl)pyridine-2-carbonitrile;5-bromopyridine-2-carbonitrile;5-[4-(4-carbamimidoylphenyl)phenyl]pyridine-2-carboximidamide;(4-isocyanophenyl)boronic acid;5-[4-(4-isocyanophenyl)phenyl]pyridine-2-carbonitrile;dihydrochloride
SMILESCl.Cl.N#Cc1ccc(-c2ccc(Br)cc2)cn1.N#Cc1ccc(Br)cn1.OB(O)c1ccc(Br)cc1.[C-]#[N+]c1ccc(-c2ccc(-c3ccc(C#N)nc3)cc2)cc1.[C-]#[N+]c1ccc(B(O)O)cc1.[H]/N=C(\N)c1ccc(-c2ccc(-c3ccc(/C(N)=N/[H])nc3)cc2)cc1
InChIInChI=1S/C19H17N5.C19H11N3.C12H7BrN2.C7H6BNO2.C6H6BBrO2.C6H3BrN2.2ClH/c20-18(21)15-7-5-13(6-8-15)12-1-3-14(4-2-12)16-9-10-17(19(22)23)24-11-16;1-21-18-9-6-15(7-10-18)14-2-4-16(5-3-14)17-8-11-19(12-20)22-13-17;13-11-4-1-9(2-5-11)10-3-6-12(7-14)15-8-10;1-9-7-4-2-6(3-5-7)8(10)11;8-6-3-1-5(2-4-6)7(9)10;7-5-1-2-6(3-8)9-4-5;;/h1-11H,(H3,20,21)(H3,22,23);2-11,13H;1-6,8H;2-5,10-11H;1-4,9-10H;1-2,4H;2*1H
InChIKeyPLANJCMSQDJWEK-UHFFFAOYSA-N
XLogP13.81
TPSA312.31 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms93
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001459.50
LogP ≤ 513.81
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2,3-Bis(4-bromophenyl)-6-pyridin-2-ylpyridine;2,3-bis[4-(10-phenylanthracen-9-yl)phenyl]-6-pyridin-2-ylpyridine;methane;(10-phenylanthracen-9-yl)boronic acid
CID 157358777
1-[4-[5-[6-[4-(1-Aminoethenyl)phenyl]-3-pyridinyl]-2-pyridinyl]phenyl]ethenamine;5-bromo-2-(4-isocyanophenyl)pyridine;1-[4-(5-bromo-2-pyridinyl)phenyl]ethenamine;4-[5-[6-(4-isocyanophenyl)-3-pyridinyl]-2-pyridinyl]benzonitrile;propane
CID 157651309
2-(4-Bromophenyl)-4-phenyl-6-pyridin-2-ylpyridine;(2,5-difluorophenyl)boronic acid;2-[4-(2,5-difluorophenyl)phenyl]-4-phenyl-6-pyridin-2-ylpyridine
CID 159079771
6-Bromopyridine-3-carbonitrile;6-[6-(4-carbamimidoylphenyl)-3-pyridinyl]pyridine-3-carboximidamide;(6-chloro-3-pyridinyl)boronic acid;6-(6-chloro-3-pyridinyl)pyridine-3-carbonitrile;(4-cyanophenyl)boronic acid;6-[6-(4-isocyanophenyl)-3-pyridinyl]pyridine-3-carbonitrile;dihydrochloride
CID 159810848
1-[4-[5-[6-[4-(1-Aminoethenyl)phenyl]-3-pyridinyl]-2-pyridinyl]phenyl]ethenamine;5-bromo-2-(4-isocyanophenyl)pyridine;1-[4-(5-bromo-2-pyridinyl)phenyl]ethenamine;4-[5-[6-(4-isocyanophenyl)-3-pyridinyl]-2-pyridinyl]benzonitrile
CID 159939811
2,3-Bis(4-bromophenyl)-6-pyridin-2-ylpyridine;2,3-bis[4-[4-(10-phenylanthracen-9-yl)phenyl]phenyl]-6-pyridin-2-ylpyridine;methane;[4-(10-phenylanthracen-9-yl)phenyl]boronic acid
CID 160166521
6-Bromopyridine-3-carbonitrile;(6-bromo-3-pyridinyl)boronic acid;6-[6-(4-carbamimidoylphenyl)-3-pyridinyl]pyridine-3-carboximidamide;6-(6-chloro-3-pyridinyl)pyridine-3-carbonitrile;(4-cyanophenyl)boronic acid;6-[6-(4-isocyanophenyl)-3-pyridinyl]pyridine-3-carbonitrile
CID 160272675
(4-Bromophenyl)boronic acid;6-(4-bromophenyl)pyridine-3-carbonitrile;6-bromopyridine-3-carbonitrile;6-[4-(4-carbamimidoylphenyl)phenyl]pyridine-3-carboximidamide;(4-isocyanophenyl)-methylborinic acid;6-[4-(4-isocyanophenyl)phenyl]pyridine-3-carbonitrile
CID 161082778
3-(4-Bromophenyl)pyridine;2-phenyl-3-[4-(4-pyridin-3-ylphenyl)phenyl]quinoxaline;[4-(3-phenylquinoxalin-2-yl)phenyl]boronic acid
CID 161369541
(4-Bromophenyl)boronic acid;5-(4-bromophenyl)pyridine-2-carbonitrile;5-bromopyridine-2-carbonitrile;5-[4-(4-carbamimidoylphenyl)phenyl]pyridine-2-carboximidamide;(4-isocyanophenyl)-methylborinic acid;5-[4-(4-isocyanophenyl)phenyl]pyridine-2-carbonitrile
CID 161669824
2-[4-[3-(4-Bromophenyl)-1-adamantyl]phenyl]-4-phenyl-6-pyridin-2-yl-1,3,5-triazine;(4-cyanophenyl)boronic acid;4-[4-[3-[4-(4-phenyl-6-pyridin-2-yl-1,3,5-triazin-2-yl)phenyl]-1-adamantyl]phenyl]benzonitrile
CID 165089492
4-[5-(4-Carbamimidoylphenyl)pyrazin-2-yl]benzenecarboximidamide;(4-cyanophenyl)boronic acid;2,5-dibromopyrazine;4-[5-(4-isocyanophenyl)pyrazin-2-yl]benzonitrile
CID 169430465

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)boronic acid;5-(4-bromophenyl)pyridine-2-carbonitrile;5-bromopyridine-2-carbonitrile;5-[4-(4-carbamimidoylphenyl)phenyl]pyridine-2-carboximidamide;(4-isocyanophenyl)boronic acid;5-[4-(4-isocyanophenyl)phenyl]pyridine-2-carbonitrile;dihydrochloride?
The IUPAC name of (4-bromophenyl)boronic acid;5-(4-bromophenyl)pyridine-2-carbonitrile;5-bromopyridine-2-carbonitrile;5-[4-(4-carbamimidoylphenyl)phenyl]pyridine-2-carboximidamide;(4-isocyanophenyl)boronic acid;5-[4-(4-isocyanophenyl)phenyl]pyridine-2-carbonitrile;dihydrochloride (CID 160753269) is (4-bromophenyl)boronic acid;5-(4-bromophenyl)pyridine-2-carbonitrile;5-bromopyridine-2-carbonitrile;5-[4-(4-carbamimidoylphenyl)phenyl]pyridine-2-carboximidamide;(4-isocyanophenyl)boronic acid;5-[4-(4-isocyanophenyl)phenyl]pyridine-2-carbonitrile;dihydrochloride.
What is the SMILES notation for (4-bromophenyl)boronic acid;5-(4-bromophenyl)pyridine-2-carbonitrile;5-bromopyridine-2-carbonitrile;5-[4-(4-carbamimidoylphenyl)phenyl]pyridine-2-carboximidamide;(4-isocyanophenyl)boronic acid;5-[4-(4-isocyanophenyl)phenyl]pyridine-2-carbonitrile;dihydrochloride?
The canonical SMILES for (4-bromophenyl)boronic acid;5-(4-bromophenyl)pyridine-2-carbonitrile;5-bromopyridine-2-carbonitrile;5-[4-(4-carbamimidoylphenyl)phenyl]pyridine-2-carboximidamide;(4-isocyanophenyl)boronic acid;5-[4-(4-isocyanophenyl)phenyl]pyridine-2-carbonitrile;dihydrochloride is Cl.Cl.N#Cc1ccc(-c2ccc(Br)cc2)cn1.N#Cc1ccc(Br)cn1.OB(O)c1ccc(Br)cc1.[C-]#[N+]c1ccc(-c2ccc(-c3ccc(C#N)nc3)cc2)cc1.[C-]#[N+]c1ccc(B(O)O)cc1.[H]/N=C(\N)c1ccc(-c2ccc(-c3ccc(/C(N)=N/[H])nc3)cc2)cc1.
What is the InChIKey of (4-bromophenyl)boronic acid;5-(4-bromophenyl)pyridine-2-carbonitrile;5-bromopyridine-2-carbonitrile;5-[4-(4-carbamimidoylphenyl)phenyl]pyridine-2-carboximidamide;(4-isocyanophenyl)boronic acid;5-[4-(4-isocyanophenyl)phenyl]pyridine-2-carbonitrile;dihydrochloride?
The InChIKey is PLANJCMSQDJWEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5.C19H11N3.C12H7BrN2.C7H6BNO2.C6H6BBrO2.C6H3BrN2.2ClH/c20-18(21)15-7-5-13(6-8-15)12-1-3-14(4-2-12)16-9-10-17(19(22)23)24-11-16;1-21-18-9-6-15(7-10-18)14-2-4-16(5-3-14)17-8-11-19(12-20)22-13-17;13-11-4-1-9(2-5-11)10-3-6-12(7-14)15-8-10;1-9-7-4-2-6(3-5-7)8(10)11;8-6-3-1-5(2-4-6)7(9)10;7-5-1-2-6(3-8)9-4-5;;/h1-11H,(H3,20,21)(H3,22,23);2-11,13H;1-6,8H;2-5,10-11H;1-4,9-10H;1-2,4H;2*1H.
What are the key properties of (4-bromophenyl)boronic acid;5-(4-bromophenyl)pyridine-2-carbonitrile;5-bromopyridine-2-carbonitrile;5-[4-(4-carbamimidoylphenyl)phenyl]pyridine-2-carboximidamide;(4-isocyanophenyl)boronic acid;5-[4-(4-isocyanophenyl)phenyl]pyridine-2-carbonitrile;dihydrochloride?
(4-bromophenyl)boronic acid;5-(4-bromophenyl)pyridine-2-carbonitrile;5-bromopyridine-2-carbonitrile;5-[4-(4-carbamimidoylphenyl)phenyl]pyridine-2-carboximidamide;(4-isocyanophenyl)boronic acid;5-[4-(4-isocyanophenyl)phenyl]pyridine-2-carbonitrile;dihydrochloride has a molecular weight of 1459.50 g/mol, XLogP of 13.81, 9 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)boronic acid;5-(4-bromophenyl)pyridine-2-carbonitrile;5-bromopyridine-2-carbonitrile;5-[4-(4-carbamimidoylphenyl)phenyl]pyridine-2-carboximidamide;(4-isocyanophenyl)boronic acid;5-[4-(4-isocyanophenyl)phenyl]pyridine-2-carbonitrile;dihydrochloride is sourced from PubChem (CID 160753269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).