4-bromopyridine-2,6-diamine;4-[(E)-1,2-diphenylethenyl]pyridine-2,6-diamine;2-[(Z)-1,2-diphenylethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C44H46BBrN6O2 — CID 158871372

IUPAC4-bromopyridine-2,6-diamine;4-[(E)-1,2-diphenylethenyl]pyridine-2,6-diamine;2-[(Z)-1,2-diphenylethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(/C(=C/c2ccccc2)c2ccccc2)OC1(C)C.Nc1cc(/C(=C/c2ccccc2)c2ccccc2)cc(N)n1.Nc1cc(Br)cc(N)n1
InChIInChI=1S/C20H23BO2.C19H17N3.C5H6BrN3/c1-19(2)20(3,4)23-21(22-19)18(17-13-9-6-10-14-17)15-16-11-7-5-8-12-16;20-18-12-16(13-19(21)22-18)17(15-9-5-2-6-10-15)11-14-7-3-1-4-8-14;6-3-1-4(7)9-5(8)2-3/h5-15H,1-4H3;1-13H,(H4,20,21,22);1-2H,(H4,7,8,9)/b18-15+;17-11+;
InChIKeyJBWSDNHDBYJODL-AZYCECKRSA-N
MW781.61 g/mol
LogP9.70
Rot. Bonds6

About 4-bromopyridine-2,6-diamine;4-[(E)-1,2-diphenylethenyl]pyridine-2,6-diamine;2-[(Z)-1,2-diphenylethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

4-bromopyridine-2,6-diamine;4-[(E)-1,2-diphenylethenyl]pyridine-2,6-diamine;2-[(Z)-1,2-diphenylethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 158871372) has the molecular formula C44H46BBrN6O2 and a molecular weight of 781.61 g/mol. Its IUPAC name is 4-bromopyridine-2,6-diamine;4-[(E)-1,2-diphenylethenyl]pyridine-2,6-diamine;2-[(Z)-1,2-diphenylethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4-bromopyridine-2,6-diamine;4-[(E)-1,2-diphenylethenyl]pyridine-2,6-diamine;2-[(Z)-1,2-diphenylethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID158871372
Molecular FormulaC44H46BBrN6O2
Molecular Weight781.61 g/mol
Exact Mass780.30
IUPAC Name4-bromopyridine-2,6-diamine;4-[(E)-1,2-diphenylethenyl]pyridine-2,6-diamine;2-[(Z)-1,2-diphenylethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(/C(=C/c2ccccc2)c2ccccc2)OC1(C)C.Nc1cc(/C(=C/c2ccccc2)c2ccccc2)cc(N)n1.Nc1cc(Br)cc(N)n1
InChIInChI=1S/C20H23BO2.C19H17N3.C5H6BrN3/c1-19(2)20(3,4)23-21(22-19)18(17-13-9-6-10-14-17)15-16-11-7-5-8-12-16;20-18-12-16(13-19(21)22-18)17(15-9-5-2-6-10-15)11-14-7-3-1-4-8-14;6-3-1-4(7)9-5(8)2-3/h5-15H,1-4H3;1-13H,(H4,20,21,22);1-2H,(H4,7,8,9)/b18-15+;17-11+;
InChIKeyJBWSDNHDBYJODL-AZYCECKRSA-N
XLogP9.70
TPSA148.32 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.61
LogP ≤ 59.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-bromopyridine-2,6-diamine;4-[(E)-1,2-diphenylethenyl]pyridine-2,6-diamine;2-[(Z)-1,2-diphenylethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane with MolForge

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Related Compounds

Methane;bis(4-[1-(3-methylphenyl)-2-phenylethyl]pyridine-2,6-diamine)
CID 157981070
3-Bromo-6-methylpyridin-2-amine;methane;6-methyl-3-propan-2-ylpyridin-2-amine;6-methyl-3-prop-1-en-2-ylpyridin-2-amine;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane
CID 160547432
4-[(E)-1,2-diphenylethenyl]pyridine-2,6-diamine;4-(1,2-diphenylethyl)pyridine-2,6-diamine
CID 161649035
N-benzyl-4-bromopyridin-2-amine;N-benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-amine
CID 161800191
4-[(Z)-1,5-diphenylpent-1-enyl]pyridine-2,6-diamine;4-(1,5-diphenylpentyl)pyridine-2,6-diamine;ethanol
CID 161874634
4-Bromopyridin-2-amine;phenylboronic acid;4-phenylpyridin-2-amine
CID 162037038
[4-(6-Amino-3-pyridinyl)phenyl]boronic acid;5-bromopyridin-2-amine;5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridin-2-amine;4,4,5,5-tetramethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane
CID 162149293
4-bromo-6-N-[4-[(Z)-2-(4-ethyl-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)-2-phenylethenyl]phenyl]pyridine-2,6-diamine
CID 164091255
4-(4-Bromophenyl)-2,6-diphenylpyrimidine;2,4-diphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine
CID 167616310
3-Bromo-6-methylpyridin-2-amine;6-methyl-3-propan-2-ylpyridin-2-amine;6-methyl-3-prop-1-en-2-ylpyridin-2-amine;4,4,5,5-tetramethyl-2-prop-1-en-2-yl-1,3,2-dioxaborolane
CID 167710651

Frequently Asked Questions

What is the IUPAC name of 4-bromopyridine-2,6-diamine;4-[(E)-1,2-diphenylethenyl]pyridine-2,6-diamine;2-[(Z)-1,2-diphenylethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 4-bromopyridine-2,6-diamine;4-[(E)-1,2-diphenylethenyl]pyridine-2,6-diamine;2-[(Z)-1,2-diphenylethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 158871372) is 4-bromopyridine-2,6-diamine;4-[(E)-1,2-diphenylethenyl]pyridine-2,6-diamine;2-[(Z)-1,2-diphenylethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 4-bromopyridine-2,6-diamine;4-[(E)-1,2-diphenylethenyl]pyridine-2,6-diamine;2-[(Z)-1,2-diphenylethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 4-bromopyridine-2,6-diamine;4-[(E)-1,2-diphenylethenyl]pyridine-2,6-diamine;2-[(Z)-1,2-diphenylethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(/C(=C/c2ccccc2)c2ccccc2)OC1(C)C.Nc1cc(/C(=C/c2ccccc2)c2ccccc2)cc(N)n1.Nc1cc(Br)cc(N)n1.
What is the InChIKey of 4-bromopyridine-2,6-diamine;4-[(E)-1,2-diphenylethenyl]pyridine-2,6-diamine;2-[(Z)-1,2-diphenylethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is JBWSDNHDBYJODL-AZYCECKRSA-N. The full InChI is InChI=1S/C20H23BO2.C19H17N3.C5H6BrN3/c1-19(2)20(3,4)23-21(22-19)18(17-13-9-6-10-14-17)15-16-11-7-5-8-12-16;20-18-12-16(13-19(21)22-18)17(15-9-5-2-6-10-15)11-14-7-3-1-4-8-14;6-3-1-4(7)9-5(8)2-3/h5-15H,1-4H3;1-13H,(H4,20,21,22);1-2H,(H4,7,8,9)/b18-15+;17-11+;.
What are the key properties of 4-bromopyridine-2,6-diamine;4-[(E)-1,2-diphenylethenyl]pyridine-2,6-diamine;2-[(Z)-1,2-diphenylethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
4-bromopyridine-2,6-diamine;4-[(E)-1,2-diphenylethenyl]pyridine-2,6-diamine;2-[(Z)-1,2-diphenylethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 781.61 g/mol, XLogP of 9.70, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromopyridine-2,6-diamine;4-[(E)-1,2-diphenylethenyl]pyridine-2,6-diamine;2-[(Z)-1,2-diphenylethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 158871372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).