4-bromo-2,6-bis[2-[4-(2-ethylhexoxy)phenyl]ethynyl]aniline

C38H46BrNO2 — CID 145157801

IUPAC4-bromo-2,6-bis[2-[4-(2-ethylhexoxy)phenyl]ethynyl]aniline
SMILESCCCCC(CC)COc1ccc(C#Cc2cc(Br)cc(C#Cc3ccc(OCC(CC)CCCC)cc3)c2N)cc1
InChIInChI=1S/C38H46BrNO2/c1-5-9-11-29(7-3)27-41-36-21-15-31(16-22-36)13-19-33-25-35(39)26-34(38(33)40)20-14-32-17-23-37(24-18-32)42-28-30(8-4)12-10-6-2/h15-18,21-26,29-30H,5-12,27-28,40H2,1-4H3
InChIKeyAEOLSTQJJJNKSW-UHFFFAOYSA-N
MW628.70 g/mol
LogP10.02
Rot. Bonds14

About 4-bromo-2,6-bis[2-[4-(2-ethylhexoxy)phenyl]ethynyl]aniline

4-bromo-2,6-bis[2-[4-(2-ethylhexoxy)phenyl]ethynyl]aniline (PubChem CID 145157801) has the molecular formula C38H46BrNO2 and a molecular weight of 628.70 g/mol. Its IUPAC name is 4-bromo-2,6-bis[2-[4-(2-ethylhexoxy)phenyl]ethynyl]aniline.

Molecular Properties

Compound Name4-bromo-2,6-bis[2-[4-(2-ethylhexoxy)phenyl]ethynyl]aniline
PubChem CID145157801
Molecular FormulaC38H46BrNO2
Molecular Weight628.70 g/mol
Exact Mass627.27
IUPAC Name4-bromo-2,6-bis[2-[4-(2-ethylhexoxy)phenyl]ethynyl]aniline
SMILESCCCCC(CC)COc1ccc(C#Cc2cc(Br)cc(C#Cc3ccc(OCC(CC)CCCC)cc3)c2N)cc1
InChIInChI=1S/C38H46BrNO2/c1-5-9-11-29(7-3)27-41-36-21-15-31(16-22-36)13-19-33-25-35(39)26-34(38(33)40)20-14-32-17-23-37(24-18-32)42-28-30(8-4)12-10-6-2/h15-18,21-26,29-30H,5-12,27-28,40H2,1-4H3
InChIKeyAEOLSTQJJJNKSW-UHFFFAOYSA-N
XLogP10.02
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.70
LogP ≤ 510.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,4-bis[(2S)-2-ethylhexoxy]benzene
CID 67003802
N-(4-bromophenyl)-4-[(2R)-2-ethylhexoxy]-N-[4-[(2R)-2-ethylhexoxy]phenyl]aniline
CID 98047352
3,10-dibromo-15,15-bis[4-(2-ethylhexoxy)phenyl]tetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8,10,12-heptaene
CID 102028757
2-chloro-4-(2-ethylhexoxy)benzonitrile
CID 63510721
[4-(2-ethylhexoxy)phenyl]methanamine
CID 43126950
2-(2-ethylhexoxy)-6-ethynylnaphthalene
CID 102147077
4-(2-ethylhexoxy)benzenediazonium
CID 101390113
1,2-dibromo-4,5-bis(2-ethylhexoxy)benzene
CID 71351015
4-(2-ethylhexoxy)-N-methylaniline
CID 63423828
2,6,9,10-tetrakis(2-ethylhexoxy)anthracene
CID 139930225
1-[2-[2,5-bis(2-ethylhexoxy)phenyl]ethynyl]-4-ethynyl-2,5-dihexadecoxybenzene
CID 102237958
3,6-bis[4-(2-ethylhexoxy)phenyl]-9H-carbazole
CID 67067487

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,6-bis[2-[4-(2-ethylhexoxy)phenyl]ethynyl]aniline?
The IUPAC name of 4-bromo-2,6-bis[2-[4-(2-ethylhexoxy)phenyl]ethynyl]aniline (CID 145157801) is 4-bromo-2,6-bis[2-[4-(2-ethylhexoxy)phenyl]ethynyl]aniline.
What is the SMILES notation for 4-bromo-2,6-bis[2-[4-(2-ethylhexoxy)phenyl]ethynyl]aniline?
The canonical SMILES for 4-bromo-2,6-bis[2-[4-(2-ethylhexoxy)phenyl]ethynyl]aniline is CCCCC(CC)COc1ccc(C#Cc2cc(Br)cc(C#Cc3ccc(OCC(CC)CCCC)cc3)c2N)cc1.
What is the InChIKey of 4-bromo-2,6-bis[2-[4-(2-ethylhexoxy)phenyl]ethynyl]aniline?
The InChIKey is AEOLSTQJJJNKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46BrNO2/c1-5-9-11-29(7-3)27-41-36-21-15-31(16-22-36)13-19-33-25-35(39)26-34(38(33)40)20-14-32-17-23-37(24-18-32)42-28-30(8-4)12-10-6-2/h15-18,21-26,29-30H,5-12,27-28,40H2,1-4H3.
What are the key properties of 4-bromo-2,6-bis[2-[4-(2-ethylhexoxy)phenyl]ethynyl]aniline?
4-bromo-2,6-bis[2-[4-(2-ethylhexoxy)phenyl]ethynyl]aniline has a molecular weight of 628.70 g/mol, XLogP of 10.02, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,6-bis[2-[4-(2-ethylhexoxy)phenyl]ethynyl]aniline is sourced from PubChem (CID 145157801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).