N-benzhydryl-4-[1-(4-bromo-2-pyridinyl)ethenyl]aniline

C26H21BrN2 — CID 175398099

IUPACN-benzhydryl-4-[1-(4-bromo-2-pyridinyl)ethenyl]aniline
SMILESC=C(c1ccc(NC(c2ccccc2)c2ccccc2)cc1)c1cc(Br)ccn1
InChIInChI=1S/C26H21BrN2/c1-19(25-18-23(27)16-17-28-25)20-12-14-24(15-13-20)29-26(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-18,26,29H,1H2
InChIKeySVKVSLZVXRUVOR-UHFFFAOYSA-N
MW441.37 g/mol
LogP7.11
Rot. Bonds6

About N-benzhydryl-4-[1-(4-bromo-2-pyridinyl)ethenyl]aniline

N-benzhydryl-4-[1-(4-bromo-2-pyridinyl)ethenyl]aniline (PubChem CID 175398099) has the molecular formula C26H21BrN2 and a molecular weight of 441.37 g/mol. Its IUPAC name is N-benzhydryl-4-[1-(4-bromo-2-pyridinyl)ethenyl]aniline.

Molecular Properties

Compound NameN-benzhydryl-4-[1-(4-bromo-2-pyridinyl)ethenyl]aniline
PubChem CID175398099
Molecular FormulaC26H21BrN2
Molecular Weight441.37 g/mol
Exact Mass440.09
IUPAC NameN-benzhydryl-4-[1-(4-bromo-2-pyridinyl)ethenyl]aniline
SMILESC=C(c1ccc(NC(c2ccccc2)c2ccccc2)cc1)c1cc(Br)ccn1
InChIInChI=1S/C26H21BrN2/c1-19(25-18-23(27)16-17-28-25)20-12-14-24(15-13-20)29-26(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-18,26,29H,1H2
InChIKeySVKVSLZVXRUVOR-UHFFFAOYSA-N
XLogP7.11
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.37
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-4-[1-(4-bromo-2-pyridinyl)ethenyl]aniline?
The IUPAC name of N-benzhydryl-4-[1-(4-bromo-2-pyridinyl)ethenyl]aniline (CID 175398099) is N-benzhydryl-4-[1-(4-bromo-2-pyridinyl)ethenyl]aniline.
What is the SMILES notation for N-benzhydryl-4-[1-(4-bromo-2-pyridinyl)ethenyl]aniline?
The canonical SMILES for N-benzhydryl-4-[1-(4-bromo-2-pyridinyl)ethenyl]aniline is C=C(c1ccc(NC(c2ccccc2)c2ccccc2)cc1)c1cc(Br)ccn1.
What is the InChIKey of N-benzhydryl-4-[1-(4-bromo-2-pyridinyl)ethenyl]aniline?
The InChIKey is SVKVSLZVXRUVOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21BrN2/c1-19(25-18-23(27)16-17-28-25)20-12-14-24(15-13-20)29-26(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-18,26,29H,1H2.
What are the key properties of N-benzhydryl-4-[1-(4-bromo-2-pyridinyl)ethenyl]aniline?
N-benzhydryl-4-[1-(4-bromo-2-pyridinyl)ethenyl]aniline has a molecular weight of 441.37 g/mol, XLogP of 7.11, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzhydryl-4-[1-(4-bromo-2-pyridinyl)ethenyl]aniline is sourced from PubChem (CID 175398099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).