4-[5-(4-carbamimidoylphenyl)pyrazin-2-yl]benzenecarboximidamide;(4-cyanophenyl)boronic acid;2,5-dibromopyrazine;4-[5-(4-isocyanophenyl)pyrazin-2-yl]benzonitrile

C47H34BBr2N13O2 — CID 169430465

IUPAC4-[5-(4-carbamimidoylphenyl)pyrazin-2-yl]benzenecarboximidamide;(4-cyanophenyl)boronic acid;2,5-dibromopyrazine;4-[5-(4-isocyanophenyl)pyrazin-2-yl]benzonitrile
SMILESBrc1cnc(Br)cn1.N#Cc1ccc(B(O)O)cc1.[C-]#[N+]c1ccc(-c2cnc(-c3ccc(C#N)cc3)cn2)cc1.[H]/N=C(\N)c1ccc(-c2cnc(-c3ccc(/C(N)=N/[H])cc3)cn2)cc1
InChIInChI=1S/C18H16N6.C18H10N4.C7H6BNO2.C4H2Br2N2/c19-17(20)13-5-1-11(2-6-13)15-9-24-16(10-23-15)12-3-7-14(8-4-12)18(21)22;1-20-16-8-6-15(7-9-16)18-12-21-17(11-22-18)14-4-2-13(10-19)3-5-14;9-5-6-1-3-7(4-2-6)8(10)11;5-3-1-7-4(6)2-8-3/h1-10H,(H3,19,20)(H3,21,22);2-9,11-12H;1-4,10-11H;1-2H
InChIKeyUVLDUXMEFALHDG-UHFFFAOYSA-N
MW983.50 g/mol
LogP7.85
Rot. Bonds7

About 4-[5-(4-carbamimidoylphenyl)pyrazin-2-yl]benzenecarboximidamide;(4-cyanophenyl)boronic acid;2,5-dibromopyrazine;4-[5-(4-isocyanophenyl)pyrazin-2-yl]benzonitrile

4-[5-(4-carbamimidoylphenyl)pyrazin-2-yl]benzenecarboximidamide;(4-cyanophenyl)boronic acid;2,5-dibromopyrazine;4-[5-(4-isocyanophenyl)pyrazin-2-yl]benzonitrile (PubChem CID 169430465) has the molecular formula C47H34BBr2N13O2 and a molecular weight of 983.50 g/mol. Its IUPAC name is 4-[5-(4-carbamimidoylphenyl)pyrazin-2-yl]benzenecarboximidamide;(4-cyanophenyl)boronic acid;2,5-dibromopyrazine;4-[5-(4-isocyanophenyl)pyrazin-2-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-(4-carbamimidoylphenyl)pyrazin-2-yl]benzenecarboximidamide;(4-cyanophenyl)boronic acid;2,5-dibromopyrazine;4-[5-(4-isocyanophenyl)pyrazin-2-yl]benzonitrile
PubChem CID169430465
Molecular FormulaC47H34BBr2N13O2
Molecular Weight983.50 g/mol
Exact Mass981.14
IUPAC Name4-[5-(4-carbamimidoylphenyl)pyrazin-2-yl]benzenecarboximidamide;(4-cyanophenyl)boronic acid;2,5-dibromopyrazine;4-[5-(4-isocyanophenyl)pyrazin-2-yl]benzonitrile
SMILESBrc1cnc(Br)cn1.N#Cc1ccc(B(O)O)cc1.[C-]#[N+]c1ccc(-c2cnc(-c3ccc(C#N)cc3)cn2)cc1.[H]/N=C(\N)c1ccc(-c2cnc(-c3ccc(/C(N)=N/[H])cc3)cn2)cc1
InChIInChI=1S/C18H16N6.C18H10N4.C7H6BNO2.C4H2Br2N2/c19-17(20)13-5-1-11(2-6-13)15-9-24-16(10-23-15)12-3-7-14(8-4-12)18(21)22;1-20-16-8-6-15(7-9-16)18-12-21-17(11-22-18)14-4-2-13(10-19)3-5-14;9-5-6-1-3-7(4-2-6)8(10)11;5-3-1-7-4(6)2-8-3/h1-10H,(H3,19,20)(H3,21,22);2-9,11-12H;1-4,10-11H;1-2H
InChIKeyUVLDUXMEFALHDG-UHFFFAOYSA-N
XLogP7.85
TPSA269.48 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms65
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500983.50
LogP ≤ 57.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

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

4-(5-bromopyrazin-2-yl)-N,N-diphenylaniline;2,5-dibromopyrazine;[4-(N-phenylanilino)phenyl]boronic acid
CID 158250539
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
4-(5,6-Diphenylpyrazin-2-yl)benzonitrile;5-(2-isocyanophenyl)-2,3-diphenylpyrazine;5-(3-isocyanophenyl)-2,3-diphenylpyrazine
CID 160961914
(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
N-[4-(5-bromopyrazin-2-yl)phenyl]-4-methyl-N-(4-methylphenyl)aniline;2,5-dibromopyrazine;[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]boronic acid
CID 161270980
(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
5-[6-(4-Carbamimidoylphenyl)-3-pyridinyl]pyrazine-2-carboximidamide;5-chloropyrazine-2-carbonitrile;(6-chloro-3-pyridinyl)boronic acid;5-(6-chloro-3-pyridinyl)pyrazine-2-carbonitrile;(4-cyanophenyl)boronic acid;5-[6-(4-isocyanophenyl)-3-pyridinyl]pyrazine-2-carbonitrile
CID 169424432

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-carbamimidoylphenyl)pyrazin-2-yl]benzenecarboximidamide;(4-cyanophenyl)boronic acid;2,5-dibromopyrazine;4-[5-(4-isocyanophenyl)pyrazin-2-yl]benzonitrile?
The IUPAC name of 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) is 4-[5-(4-carbamimidoylphenyl)pyrazin-2-yl]benzenecarboximidamide;(4-cyanophenyl)boronic acid;2,5-dibromopyrazine;4-[5-(4-isocyanophenyl)pyrazin-2-yl]benzonitrile.
What is the SMILES notation for 4-[5-(4-carbamimidoylphenyl)pyrazin-2-yl]benzenecarboximidamide;(4-cyanophenyl)boronic acid;2,5-dibromopyrazine;4-[5-(4-isocyanophenyl)pyrazin-2-yl]benzonitrile?
The canonical SMILES for 4-[5-(4-carbamimidoylphenyl)pyrazin-2-yl]benzenecarboximidamide;(4-cyanophenyl)boronic acid;2,5-dibromopyrazine;4-[5-(4-isocyanophenyl)pyrazin-2-yl]benzonitrile is Brc1cnc(Br)cn1.N#Cc1ccc(B(O)O)cc1.[C-]#[N+]c1ccc(-c2cnc(-c3ccc(C#N)cc3)cn2)cc1.[H]/N=C(\N)c1ccc(-c2cnc(-c3ccc(/C(N)=N/[H])cc3)cn2)cc1.
What is the InChIKey of 4-[5-(4-carbamimidoylphenyl)pyrazin-2-yl]benzenecarboximidamide;(4-cyanophenyl)boronic acid;2,5-dibromopyrazine;4-[5-(4-isocyanophenyl)pyrazin-2-yl]benzonitrile?
The InChIKey is UVLDUXMEFALHDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6.C18H10N4.C7H6BNO2.C4H2Br2N2/c19-17(20)13-5-1-11(2-6-13)15-9-24-16(10-23-15)12-3-7-14(8-4-12)18(21)22;1-20-16-8-6-15(7-9-16)18-12-21-17(11-22-18)14-4-2-13(10-19)3-5-14;9-5-6-1-3-7(4-2-6)8(10)11;5-3-1-7-4(6)2-8-3/h1-10H,(H3,19,20)(H3,21,22);2-9,11-12H;1-4,10-11H;1-2H.
What are the key properties of 4-[5-(4-carbamimidoylphenyl)pyrazin-2-yl]benzenecarboximidamide;(4-cyanophenyl)boronic acid;2,5-dibromopyrazine;4-[5-(4-isocyanophenyl)pyrazin-2-yl]benzonitrile?
4-[5-(4-carbamimidoylphenyl)pyrazin-2-yl]benzenecarboximidamide;(4-cyanophenyl)boronic acid;2,5-dibromopyrazine;4-[5-(4-isocyanophenyl)pyrazin-2-yl]benzonitrile has a molecular weight of 983.50 g/mol, XLogP of 7.85, 7 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-carbamimidoylphenyl)pyrazin-2-yl]benzenecarboximidamide;(4-cyanophenyl)boronic acid;2,5-dibromopyrazine;4-[5-(4-isocyanophenyl)pyrazin-2-yl]benzonitrile is sourced from PubChem (CID 169430465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).