(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

C70H52B2Br3N13O3 — CID 161082778

IUPAC(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
SMILESN#Cc1ccc(-c2ccc(Br)cc2)nc1.N#Cc1ccc(Br)nc1.OB(O)c1ccc(Br)cc1.[C-]#[N+]c1ccc(-c2ccc(-c3ccc(C#N)cn3)cc2)cc1.[C-]#[N+]c1ccc(B(C)O)cc1.[H]/N=C(\N)c1ccc(-c2ccc(-c3ccc(/C(N)=N/[H])cn3)cc2)cc1
InChIInChI=1S/C19H17N5.C19H11N3.C12H7BrN2.C8H8BNO.C6H6BBrO2.C6H3BrN2/c20-18(21)15-7-3-13(4-8-15)12-1-5-14(6-2-12)17-10-9-16(11-24-17)19(22)23;1-21-18-9-7-16(8-10-18)15-3-5-17(6-4-15)19-11-2-14(12-20)13-22-19;13-11-4-2-10(3-5-11)12-6-1-9(7-14)8-15-12;1-9(11)7-3-5-8(10-2)6-4-7;8-6-3-1-5(2-4-6)7(9)10;7-6-2-1-5(3-8)4-9-6/h1-11H,(H3,20,21)(H3,22,23);2-11,13H;1-6,8H;3-6,11H,1H3;1-4,9-10H;1-2,4H
InChIKeyUGCXWRZNYDKZMB-UHFFFAOYSA-N
MW1384.61 g/mol
LogP14.11
Rot. Bonds9

About (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

(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 (PubChem CID 161082778) has the molecular formula C70H52B2Br3N13O3 and a molecular weight of 1384.61 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID161082778
Molecular FormulaC70H52B2Br3N13O3
Molecular Weight1384.61 g/mol
Exact Mass1381.21
IUPAC Name(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
SMILESN#Cc1ccc(-c2ccc(Br)cc2)nc1.N#Cc1ccc(Br)nc1.OB(O)c1ccc(Br)cc1.[C-]#[N+]c1ccc(-c2ccc(-c3ccc(C#N)cn3)cc2)cc1.[C-]#[N+]c1ccc(B(C)O)cc1.[H]/N=C(\N)c1ccc(-c2ccc(-c3ccc(/C(N)=N/[H])cn3)cc2)cc1
InChIInChI=1S/C19H17N5.C19H11N3.C12H7BrN2.C8H8BNO.C6H6BBrO2.C6H3BrN2/c20-18(21)15-7-3-13(4-8-15)12-1-5-14(6-2-12)17-10-9-16(11-24-17)19(22)23;1-21-18-9-7-16(8-10-18)15-3-5-17(6-4-15)19-11-2-14(12-20)13-22-19;13-11-4-2-10(3-5-11)12-6-1-9(7-14)8-15-12;1-9(11)7-3-5-8(10-2)6-4-7;8-6-3-1-5(2-4-6)7(9)10;7-6-2-1-5(3-8)4-9-6/h1-11H,(H3,20,21)(H3,22,23);2-11,13H;1-6,8H;3-6,11H,1H3;1-4,9-10H;1-2,4H
InChIKeyUGCXWRZNYDKZMB-UHFFFAOYSA-N
XLogP14.11
TPSA292.08 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms91
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001384.61
LogP ≤ 514.11
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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'}

Analyze (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 with MolForge

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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
10-(3-Bromophenyl)-5-phenyl-2-pyridin-2-ylbenzo[b][1,4]benzazaborinine;5-phenyl-2-pyridin-2-yl-10-(3-pyridin-2-ylphenyl)benzo[b][1,4]benzazaborinine;pyridin-2-ylboronic acid
CID 157456934
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
3-Bromo-1-hydroxypyridin-1-ium;3-[4-(bromomethyl)phenyl]pyridine-2-carbonitrile;3-bromopyridine;3-bromopyridine-2-carbonitrile;methane;3-(4-methylphenyl)pyridine-2-carbonitrile;dihydrate
CID 158258064
2-Bromo-3,4-dimethylpyridine;2-bromo-4,5-dimethylpyridine;3,4-dimethyl-2-(3-methylphenyl)pyridine;4,5-dimethyl-2-(3-methylphenyl)pyridine;(3-methylphenyl)boronic acid
CID 158271684
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-(4-Bromophenyl)-6-pyridin-4-ylpyridine;(9,10-dinaphthalen-2-ylanthracen-2-yl)boronic acid;2-[4-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-6-pyridin-4-ylpyridine
CID 160089450
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;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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is N#Cc1ccc(-c2ccc(Br)cc2)nc1.N#Cc1ccc(Br)nc1.OB(O)c1ccc(Br)cc1.[C-]#[N+]c1ccc(-c2ccc(-c3ccc(C#N)cn3)cc2)cc1.[C-]#[N+]c1ccc(B(C)O)cc1.[H]/N=C(\N)c1ccc(-c2ccc(-c3ccc(/C(N)=N/[H])cn3)cc2)cc1.
What is the InChIKey of (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?
The InChIKey is UGCXWRZNYDKZMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5.C19H11N3.C12H7BrN2.C8H8BNO.C6H6BBrO2.C6H3BrN2/c20-18(21)15-7-3-13(4-8-15)12-1-5-14(6-2-12)17-10-9-16(11-24-17)19(22)23;1-21-18-9-7-16(8-10-18)15-3-5-17(6-4-15)19-11-2-14(12-20)13-22-19;13-11-4-2-10(3-5-11)12-6-1-9(7-14)8-15-12;1-9(11)7-3-5-8(10-2)6-4-7;8-6-3-1-5(2-4-6)7(9)10;7-6-2-1-5(3-8)4-9-6/h1-11H,(H3,20,21)(H3,22,23);2-11,13H;1-6,8H;3-6,11H,1H3;1-4,9-10H;1-2,4H.
What are the key properties of (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?
(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 has a molecular weight of 1384.61 g/mol, XLogP of 14.11, 9 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 161082778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).