2,6-bis[4-(4-but-3-enoxyphenyl)phenyl]-4-tert-butylaniline

C42H43NO2 — CID 102474135

IUPAC2,6-bis[4-(4-but-3-enoxyphenyl)phenyl]-4-tert-butylaniline
SMILESC=CCCOc1ccc(-c2ccc(-c3cc(C(C)(C)C)cc(-c4ccc(-c5ccc(OCCC=C)cc5)cc4)c3N)cc2)cc1
InChIInChI=1S/C42H43NO2/c1-6-8-26-44-37-22-18-32(19-23-37)30-10-14-34(15-11-30)39-28-36(42(3,4)5)29-40(41(39)43)35-16-12-31(13-17-35)33-20-24-38(25-21-33)45-27-9-7-2/h6-7,10-25,28-29H,1-2,8-9,26-27,43H2,3-5H3
InChIKeyFHWGGBVRDNGJIU-UHFFFAOYSA-N
MW593.81 g/mol
LogP11.14
Rot. Bonds12

About 2,6-bis[4-(4-but-3-enoxyphenyl)phenyl]-4-tert-butylaniline

2,6-bis[4-(4-but-3-enoxyphenyl)phenyl]-4-tert-butylaniline (PubChem CID 102474135) has the molecular formula C42H43NO2 and a molecular weight of 593.81 g/mol. Its IUPAC name is 2,6-bis[4-(4-but-3-enoxyphenyl)phenyl]-4-tert-butylaniline.

Molecular Properties

Compound Name2,6-bis[4-(4-but-3-enoxyphenyl)phenyl]-4-tert-butylaniline
PubChem CID102474135
Molecular FormulaC42H43NO2
Molecular Weight593.81 g/mol
Exact Mass593.33
IUPAC Name2,6-bis[4-(4-but-3-enoxyphenyl)phenyl]-4-tert-butylaniline
SMILESC=CCCOc1ccc(-c2ccc(-c3cc(C(C)(C)C)cc(-c4ccc(-c5ccc(OCCC=C)cc5)cc4)c3N)cc2)cc1
InChIInChI=1S/C42H43NO2/c1-6-8-26-44-37-22-18-32(19-23-37)30-10-14-34(15-11-30)39-28-36(42(3,4)5)29-40(41(39)43)35-16-12-31(13-17-35)33-20-24-38(25-21-33)45-27-9-7-2/h6-7,10-25,28-29H,1-2,8-9,26-27,43H2,3-5H3
InChIKeyFHWGGBVRDNGJIU-UHFFFAOYSA-N
XLogP11.14
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.81
LogP ≤ 511.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis[4-(4-but-3-enoxyphenyl)phenyl]-4-tert-butylaniline?
The IUPAC name of 2,6-bis[4-(4-but-3-enoxyphenyl)phenyl]-4-tert-butylaniline (CID 102474135) is 2,6-bis[4-(4-but-3-enoxyphenyl)phenyl]-4-tert-butylaniline.
What is the SMILES notation for 2,6-bis[4-(4-but-3-enoxyphenyl)phenyl]-4-tert-butylaniline?
The canonical SMILES for 2,6-bis[4-(4-but-3-enoxyphenyl)phenyl]-4-tert-butylaniline is C=CCCOc1ccc(-c2ccc(-c3cc(C(C)(C)C)cc(-c4ccc(-c5ccc(OCCC=C)cc5)cc4)c3N)cc2)cc1.
What is the InChIKey of 2,6-bis[4-(4-but-3-enoxyphenyl)phenyl]-4-tert-butylaniline?
The InChIKey is FHWGGBVRDNGJIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H43NO2/c1-6-8-26-44-37-22-18-32(19-23-37)30-10-14-34(15-11-30)39-28-36(42(3,4)5)29-40(41(39)43)35-16-12-31(13-17-35)33-20-24-38(25-21-33)45-27-9-7-2/h6-7,10-25,28-29H,1-2,8-9,26-27,43H2,3-5H3.
What are the key properties of 2,6-bis[4-(4-but-3-enoxyphenyl)phenyl]-4-tert-butylaniline?
2,6-bis[4-(4-but-3-enoxyphenyl)phenyl]-4-tert-butylaniline has a molecular weight of 593.81 g/mol, XLogP of 11.14, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[4-(4-but-3-enoxyphenyl)phenyl]-4-tert-butylaniline is sourced from PubChem (CID 102474135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).