1-(4-bromophenyl)-2-pyridin-1-ium-1-ylethanone;butyl(triphenyl)boranuide

C35H35BBrNO — CID 139652573

IUPAC1-(4-bromophenyl)-2-pyridin-1-ium-1-ylethanone;butyl(triphenyl)boranuide
SMILESCCCC[B-](c1ccccc1)(c1ccccc1)c1ccccc1.O=C(C[n+]1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C22H24B.C13H11BrNO/c1-2-3-19-23(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22;14-12-6-4-11(5-7-12)13(16)10-15-8-2-1-3-9-15/h4-18H,2-3,19H2,1H3;1-9H,10H2/q-1;+1
InChIKeyDYFBIEQFUFYWBC-UHFFFAOYSA-N
MW576.39 g/mol
LogP6.58
Rot. Bonds9

About 1-(4-bromophenyl)-2-pyridin-1-ium-1-ylethanone;butyl(triphenyl)boranuide

1-(4-bromophenyl)-2-pyridin-1-ium-1-ylethanone;butyl(triphenyl)boranuide (PubChem CID 139652573) has the molecular formula C35H35BBrNO and a molecular weight of 576.39 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-pyridin-1-ium-1-ylethanone;butyl(triphenyl)boranuide.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-pyridin-1-ium-1-ylethanone;butyl(triphenyl)boranuide
PubChem CID139652573
Molecular FormulaC35H35BBrNO
Molecular Weight576.39 g/mol
Exact Mass575.20
IUPAC Name1-(4-bromophenyl)-2-pyridin-1-ium-1-ylethanone;butyl(triphenyl)boranuide
SMILESCCCC[B-](c1ccccc1)(c1ccccc1)c1ccccc1.O=C(C[n+]1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C22H24B.C13H11BrNO/c1-2-3-19-23(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22;14-12-6-4-11(5-7-12)13(16)10-15-8-2-1-3-9-15/h4-18H,2-3,19H2,1H3;1-9H,10H2/q-1;+1
InChIKeyDYFBIEQFUFYWBC-UHFFFAOYSA-N
XLogP6.58
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.39
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-pyridin-1-ium-1-ylethanone;butyl(triphenyl)boranuide?
The IUPAC name of 1-(4-bromophenyl)-2-pyridin-1-ium-1-ylethanone;butyl(triphenyl)boranuide (CID 139652573) is 1-(4-bromophenyl)-2-pyridin-1-ium-1-ylethanone;butyl(triphenyl)boranuide.
What is the SMILES notation for 1-(4-bromophenyl)-2-pyridin-1-ium-1-ylethanone;butyl(triphenyl)boranuide?
The canonical SMILES for 1-(4-bromophenyl)-2-pyridin-1-ium-1-ylethanone;butyl(triphenyl)boranuide is CCCC[B-](c1ccccc1)(c1ccccc1)c1ccccc1.O=C(C[n+]1ccccc1)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-2-pyridin-1-ium-1-ylethanone;butyl(triphenyl)boranuide?
The InChIKey is DYFBIEQFUFYWBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24B.C13H11BrNO/c1-2-3-19-23(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22;14-12-6-4-11(5-7-12)13(16)10-15-8-2-1-3-9-15/h4-18H,2-3,19H2,1H3;1-9H,10H2/q-1;+1.
What are the key properties of 1-(4-bromophenyl)-2-pyridin-1-ium-1-ylethanone;butyl(triphenyl)boranuide?
1-(4-bromophenyl)-2-pyridin-1-ium-1-ylethanone;butyl(triphenyl)boranuide has a molecular weight of 576.39 g/mol, XLogP of 6.58, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-pyridin-1-ium-1-ylethanone;butyl(triphenyl)boranuide is sourced from PubChem (CID 139652573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).