N-[4-[2-(4-bromophenyl)-6-(4-ethoxyphenyl)-4-pyridinyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline

C39H33BrN2O — CID 142449412

IUPACN-[4-[2-(4-bromophenyl)-6-(4-ethoxyphenyl)-4-pyridinyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline
SMILESCCOc1ccc(-c2cc(-c3ccc(N(c4ccc(C)cc4)c4ccc(C)cc4)cc3)cc(-c3ccc(Br)cc3)n2)cc1
InChIInChI=1S/C39H33BrN2O/c1-4-43-37-23-13-31(14-24-37)39-26-32(25-38(41-39)30-9-15-33(40)16-10-30)29-11-21-36(22-12-29)42(34-17-5-27(2)6-18-34)35-19-7-28(3)8-20-35/h5-26H,4H2,1-3H3
InChIKeyJNLSRLYDUFZNIS-UHFFFAOYSA-N
MW625.61 g/mol
LogP11.33
Rot. Bonds8

About N-[4-[2-(4-bromophenyl)-6-(4-ethoxyphenyl)-4-pyridinyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline

N-[4-[2-(4-bromophenyl)-6-(4-ethoxyphenyl)-4-pyridinyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline (PubChem CID 142449412) has the molecular formula C39H33BrN2O and a molecular weight of 625.61 g/mol. Its IUPAC name is N-[4-[2-(4-bromophenyl)-6-(4-ethoxyphenyl)-4-pyridinyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline.

Molecular Properties

Compound NameN-[4-[2-(4-bromophenyl)-6-(4-ethoxyphenyl)-4-pyridinyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline
PubChem CID142449412
Molecular FormulaC39H33BrN2O
Molecular Weight625.61 g/mol
Exact Mass624.18
IUPAC NameN-[4-[2-(4-bromophenyl)-6-(4-ethoxyphenyl)-4-pyridinyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline
SMILESCCOc1ccc(-c2cc(-c3ccc(N(c4ccc(C)cc4)c4ccc(C)cc4)cc3)cc(-c3ccc(Br)cc3)n2)cc1
InChIInChI=1S/C39H33BrN2O/c1-4-43-37-23-13-31(14-24-37)39-26-32(25-38(41-39)30-9-15-33(40)16-10-30)29-11-21-36(22-12-29)42(34-17-5-27(2)6-18-34)35-19-7-28(3)8-20-35/h5-26H,4H2,1-3H3
InChIKeyJNLSRLYDUFZNIS-UHFFFAOYSA-N
XLogP11.33
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.61
LogP ≤ 511.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(4-bromophenyl)-6-(4-ethoxyphenyl)-4-pyridinyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline?
The IUPAC name of N-[4-[2-(4-bromophenyl)-6-(4-ethoxyphenyl)-4-pyridinyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline (CID 142449412) is N-[4-[2-(4-bromophenyl)-6-(4-ethoxyphenyl)-4-pyridinyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline.
What is the SMILES notation for N-[4-[2-(4-bromophenyl)-6-(4-ethoxyphenyl)-4-pyridinyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline?
The canonical SMILES for N-[4-[2-(4-bromophenyl)-6-(4-ethoxyphenyl)-4-pyridinyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline is CCOc1ccc(-c2cc(-c3ccc(N(c4ccc(C)cc4)c4ccc(C)cc4)cc3)cc(-c3ccc(Br)cc3)n2)cc1.
What is the InChIKey of N-[4-[2-(4-bromophenyl)-6-(4-ethoxyphenyl)-4-pyridinyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline?
The InChIKey is JNLSRLYDUFZNIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H33BrN2O/c1-4-43-37-23-13-31(14-24-37)39-26-32(25-38(41-39)30-9-15-33(40)16-10-30)29-11-21-36(22-12-29)42(34-17-5-27(2)6-18-34)35-19-7-28(3)8-20-35/h5-26H,4H2,1-3H3.
What are the key properties of N-[4-[2-(4-bromophenyl)-6-(4-ethoxyphenyl)-4-pyridinyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline?
N-[4-[2-(4-bromophenyl)-6-(4-ethoxyphenyl)-4-pyridinyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline has a molecular weight of 625.61 g/mol, XLogP of 11.33, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(4-bromophenyl)-6-(4-ethoxyphenyl)-4-pyridinyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline is sourced from PubChem (CID 142449412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).