1-[6-[4-[5-(1-aminoethenyl)-2-pyridinyl]phenyl]-3-pyridinyl]ethenamine;(4-boronophenyl)boronic acid;6-chloropyridine-3-carbonitrile;6-[4-(5-isocyano-2-pyridinyl)phenyl]pyridine-3-carbonitrile

C50H39B2ClN10O4 — CID 159083496

About 1-[6-[4-[5-(1-aminoethenyl)-2-pyridinyl]phenyl]-3-pyridinyl]ethenamine;(4-boronophenyl)boronic acid;6-chloropyridine-3-carbonitrile;6-[4-(5-isocyano-2-pyridinyl)phenyl]pyridine-3-carbonitrile

1-[6-[4-[5-(1-aminoethenyl)-2-pyridinyl]phenyl]-3-pyridinyl]ethenamine;(4-boronophenyl)boronic acid;6-chloropyridine-3-carbonitrile;6-[4-(5-isocyano-2-pyridinyl)phenyl]pyridine-3-carbonitrile (PubChem CID 159083496) has the molecular formula C50H39B2ClN10O4 and a molecular weight of 901.00 g/mol. Its IUPAC name is 1-[6-[4-[5-(1-aminoethenyl)-2-pyridinyl]phenyl]-3-pyridinyl]ethenamine;(4-boronophenyl)boronic acid;6-chloropyridine-3-carbonitrile;6-[4-(5-isocyano-2-pyridinyl)phenyl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-[6-[4-[5-(1-aminoethenyl)-2-pyridinyl]phenyl]-3-pyridinyl]ethenamine;(4-boronophenyl)boronic acid;6-chloropyridine-3-carbonitrile;6-[4-(5-isocyano-2-pyridinyl)phenyl]pyridine-3-carbonitrile
• PubChem CID: 159083496
• Molecular Formula: C50H39B2ClN10O4
• Molecular Weight: 901.00 g/mol
• Exact Mass: 900.30
• IUPAC Name: 1-[6-[4-[5-(1-aminoethenyl)-2-pyridinyl]phenyl]-3-pyridinyl]ethenamine;(4-boronophenyl)boronic acid;6-chloropyridine-3-carbonitrile;6-[4-(5-isocyano-2-pyridinyl)phenyl]pyridine-3-carbonitrile
• SMILES: C=C(N)c1ccc(-c2ccc(-c3ccc(C(=C)N)cn3)cc2)nc1.N#Cc1ccc(Cl)nc1.OB(O)c1ccc(B(O)O)cc1.[C-]#[N+]c1ccc(-c2ccc(-c3ccc(C#N)cn3)cc2)nc1
• InChI: InChI=1S/C20H18N4.C18H10N4.C6H8B2O4.C6H3ClN2/c1-13(21)17-7-9-19(23-11-17)15-3-5-16(6-4-15)20-10-8-18(12-24-20)14(2)22;1-20-16-7-9-18(22-12-16)15-5-3-14(4-6-15)17-8-2-13(10-19)11-21-17;9-7(10)5-1-2-6(4-3-5)8(11)12;7-6-2-1-5(3-8)4-9-6/h3-12H,1-2,21-22H2;2-9,11-12H;1-4,9-12H;1-2,4H
• InChIKey: KBDPSGDSSCAROO-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 249.35 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	901.00
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

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'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-[5-(1-aminoethenyl)-2-pyridinyl]phenyl]-3-pyridinyl]ethenamine;(4-boronophenyl)boronic acid;6-chloropyridine-3-carbonitrile;6-[4-(5-isocyano-2-pyridinyl)phenyl]pyridine-3-carbonitrile?

The IUPAC name of 1-[6-[4-[5-(1-aminoethenyl)-2-pyridinyl]phenyl]-3-pyridinyl]ethenamine;(4-boronophenyl)boronic acid;6-chloropyridine-3-carbonitrile;6-[4-(5-isocyano-2-pyridinyl)phenyl]pyridine-3-carbonitrile (CID 159083496) is 1-[6-[4-[5-(1-aminoethenyl)-2-pyridinyl]phenyl]-3-pyridinyl]ethenamine;(4-boronophenyl)boronic acid;6-chloropyridine-3-carbonitrile;6-[4-(5-isocyano-2-pyridinyl)phenyl]pyridine-3-carbonitrile.

What is the SMILES notation for 1-[6-[4-[5-(1-aminoethenyl)-2-pyridinyl]phenyl]-3-pyridinyl]ethenamine;(4-boronophenyl)boronic acid;6-chloropyridine-3-carbonitrile;6-[4-(5-isocyano-2-pyridinyl)phenyl]pyridine-3-carbonitrile?

The canonical SMILES for 1-[6-[4-[5-(1-aminoethenyl)-2-pyridinyl]phenyl]-3-pyridinyl]ethenamine;(4-boronophenyl)boronic acid;6-chloropyridine-3-carbonitrile;6-[4-(5-isocyano-2-pyridinyl)phenyl]pyridine-3-carbonitrile is C=C(N)c1ccc(-c2ccc(-c3ccc(C(=C)N)cn3)cc2)nc1.N#Cc1ccc(Cl)nc1.OB(O)c1ccc(B(O)O)cc1.[C-]#[N+]c1ccc(-c2ccc(-c3ccc(C#N)cn3)cc2)nc1.

What is the InChIKey of 1-[6-[4-[5-(1-aminoethenyl)-2-pyridinyl]phenyl]-3-pyridinyl]ethenamine;(4-boronophenyl)boronic acid;6-chloropyridine-3-carbonitrile;6-[4-(5-isocyano-2-pyridinyl)phenyl]pyridine-3-carbonitrile?

The InChIKey is KBDPSGDSSCAROO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4.C18H10N4.C6H8B2O4.C6H3ClN2/c1-13(21)17-7-9-19(23-11-17)15-3-5-16(6-4-15)20-10-8-18(12-24-20)14(2)22;1-20-16-7-9-18(22-12-16)15-5-3-14(4-6-15)17-8-2-13(10-19)11-21-17;9-7(10)5-1-2-6(4-3-5)8(11)12;7-6-2-1-5(3-8)4-9-6/h3-12H,1-2,21-22H2;2-9,11-12H;1-4,9-12H;1-2,4H.

What are the key properties of 1-[6-[4-[5-(1-aminoethenyl)-2-pyridinyl]phenyl]-3-pyridinyl]ethenamine;(4-boronophenyl)boronic acid;6-chloropyridine-3-carbonitrile;6-[4-(5-isocyano-2-pyridinyl)phenyl]pyridine-3-carbonitrile?

1-[6-[4-[5-(1-aminoethenyl)-2-pyridinyl]phenyl]-3-pyridinyl]ethenamine;(4-boronophenyl)boronic acid;6-chloropyridine-3-carbonitrile;6-[4-(5-isocyano-2-pyridinyl)phenyl]pyridine-3-carbonitrile has a molecular weight of 901.00 g/mol, XLogP of 6.56, 8 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[4-[5-(1-aminoethenyl)-2-pyridinyl]phenyl]-3-pyridinyl]ethenamine;(4-boronophenyl)boronic acid;6-chloropyridine-3-carbonitrile;6-[4-(5-isocyano-2-pyridinyl)phenyl]pyridine-3-carbonitrile is sourced from PubChem (CID 159083496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).