N-(4-bromophenyl)-4-[2-[4-(4-methoxyphenyl)sulfanylphenyl]ethynyl]aniline

C27H20BrNOS — CID 132603613

IUPACN-(4-bromophenyl)-4-[2-[4-(4-methoxyphenyl)sulfanylphenyl]ethynyl]aniline
SMILESCOc1ccc(Sc2ccc(C#Cc3ccc(Nc4ccc(Br)cc4)cc3)cc2)cc1
InChIInChI=1S/C27H20BrNOS/c1-30-25-14-18-27(19-15-25)31-26-16-6-21(7-17-26)3-2-20-4-10-23(11-5-20)29-24-12-8-22(28)9-13-24/h4-19,29H,1H3
InChIKeyLBASZAFUKJBAKY-UHFFFAOYSA-N
MW486.43 g/mol
LogP7.75
Rot. Bonds5

About N-(4-bromophenyl)-4-[2-[4-(4-methoxyphenyl)sulfanylphenyl]ethynyl]aniline

N-(4-bromophenyl)-4-[2-[4-(4-methoxyphenyl)sulfanylphenyl]ethynyl]aniline (PubChem CID 132603613) has the molecular formula C27H20BrNOS and a molecular weight of 486.43 g/mol. Its IUPAC name is N-(4-bromophenyl)-4-[2-[4-(4-methoxyphenyl)sulfanylphenyl]ethynyl]aniline.

Molecular Properties

Compound NameN-(4-bromophenyl)-4-[2-[4-(4-methoxyphenyl)sulfanylphenyl]ethynyl]aniline
PubChem CID132603613
Molecular FormulaC27H20BrNOS
Molecular Weight486.43 g/mol
Exact Mass485.04
IUPAC NameN-(4-bromophenyl)-4-[2-[4-(4-methoxyphenyl)sulfanylphenyl]ethynyl]aniline
SMILESCOc1ccc(Sc2ccc(C#Cc3ccc(Nc4ccc(Br)cc4)cc3)cc2)cc1
InChIInChI=1S/C27H20BrNOS/c1-30-25-14-18-27(19-15-25)31-26-16-6-21(7-17-26)3-2-20-4-10-23(11-5-20)29-24-12-8-22(28)9-13-24/h4-19,29H,1H3
InChIKeyLBASZAFUKJBAKY-UHFFFAOYSA-N
XLogP7.75
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.43
LogP ≤ 57.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-4-[2-[4-(4-methoxyphenyl)sulfanylphenyl]ethynyl]aniline?
The IUPAC name of N-(4-bromophenyl)-4-[2-[4-(4-methoxyphenyl)sulfanylphenyl]ethynyl]aniline (CID 132603613) is N-(4-bromophenyl)-4-[2-[4-(4-methoxyphenyl)sulfanylphenyl]ethynyl]aniline.
What is the SMILES notation for N-(4-bromophenyl)-4-[2-[4-(4-methoxyphenyl)sulfanylphenyl]ethynyl]aniline?
The canonical SMILES for N-(4-bromophenyl)-4-[2-[4-(4-methoxyphenyl)sulfanylphenyl]ethynyl]aniline is COc1ccc(Sc2ccc(C#Cc3ccc(Nc4ccc(Br)cc4)cc3)cc2)cc1.
What is the InChIKey of N-(4-bromophenyl)-4-[2-[4-(4-methoxyphenyl)sulfanylphenyl]ethynyl]aniline?
The InChIKey is LBASZAFUKJBAKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20BrNOS/c1-30-25-14-18-27(19-15-25)31-26-16-6-21(7-17-26)3-2-20-4-10-23(11-5-20)29-24-12-8-22(28)9-13-24/h4-19,29H,1H3.
What are the key properties of N-(4-bromophenyl)-4-[2-[4-(4-methoxyphenyl)sulfanylphenyl]ethynyl]aniline?
N-(4-bromophenyl)-4-[2-[4-(4-methoxyphenyl)sulfanylphenyl]ethynyl]aniline has a molecular weight of 486.43 g/mol, XLogP of 7.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-4-[2-[4-(4-methoxyphenyl)sulfanylphenyl]ethynyl]aniline is sourced from PubChem (CID 132603613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).