N,N-dibutyl-4-[2-[2-[4-[2-[4-(dibutylamino)phenyl]ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]aniline

C42H54N4 — CID 74193298

IUPACN,N-dibutyl-4-[2-[2-[4-[2-[4-(dibutylamino)phenyl]ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]aniline
SMILESCCCCN(CCCC)c1ccc(C=Cc2ccnc(-c3cc(C=Cc4ccc(N(CCCC)CCCC)cc4)ccn3)c2)cc1
InChIInChI=1S/C42H54N4/c1-5-9-29-45(30-10-6-2)39-21-17-35(18-22-39)13-15-37-25-27-43-41(33-37)42-34-38(26-28-44-42)16-14-36-19-23-40(24-20-36)46(31-11-7-3)32-12-8-4/h13-28,33-34H,5-12,29-32H2,1-4H3
InChIKeyVBJAUVRUKPNEAE-UHFFFAOYSA-N
MW614.92 g/mol
LogP11.30
Rot. Bonds19

About N,N-dibutyl-4-[2-[2-[4-[2-[4-(dibutylamino)phenyl]ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]aniline

N,N-dibutyl-4-[2-[2-[4-[2-[4-(dibutylamino)phenyl]ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]aniline (PubChem CID 74193298) has the molecular formula C42H54N4 and a molecular weight of 614.92 g/mol. Its IUPAC name is N,N-dibutyl-4-[2-[2-[4-[2-[4-(dibutylamino)phenyl]ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]aniline.

Molecular Properties

Compound NameN,N-dibutyl-4-[2-[2-[4-[2-[4-(dibutylamino)phenyl]ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]aniline
PubChem CID74193298
Molecular FormulaC42H54N4
Molecular Weight614.92 g/mol
Exact Mass614.43
IUPAC NameN,N-dibutyl-4-[2-[2-[4-[2-[4-(dibutylamino)phenyl]ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]aniline
SMILESCCCCN(CCCC)c1ccc(C=Cc2ccnc(-c3cc(C=Cc4ccc(N(CCCC)CCCC)cc4)ccn3)c2)cc1
InChIInChI=1S/C42H54N4/c1-5-9-29-45(30-10-6-2)39-21-17-35(18-22-39)13-15-37-25-27-43-41(33-37)42-34-38(26-28-44-42)16-14-36-19-23-40(24-20-36)46(31-11-7-3)32-12-8-4/h13-28,33-34H,5-12,29-32H2,1-4H3
InChIKeyVBJAUVRUKPNEAE-UHFFFAOYSA-N
XLogP11.30
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.92
LogP ≤ 511.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-4-[2-[2-[4-[2-[4-(dibutylamino)phenyl]ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]aniline?
The IUPAC name of N,N-dibutyl-4-[2-[2-[4-[2-[4-(dibutylamino)phenyl]ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]aniline (CID 74193298) is N,N-dibutyl-4-[2-[2-[4-[2-[4-(dibutylamino)phenyl]ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]aniline.
What is the SMILES notation for N,N-dibutyl-4-[2-[2-[4-[2-[4-(dibutylamino)phenyl]ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]aniline?
The canonical SMILES for N,N-dibutyl-4-[2-[2-[4-[2-[4-(dibutylamino)phenyl]ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]aniline is CCCCN(CCCC)c1ccc(C=Cc2ccnc(-c3cc(C=Cc4ccc(N(CCCC)CCCC)cc4)ccn3)c2)cc1.
What is the InChIKey of N,N-dibutyl-4-[2-[2-[4-[2-[4-(dibutylamino)phenyl]ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]aniline?
The InChIKey is VBJAUVRUKPNEAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H54N4/c1-5-9-29-45(30-10-6-2)39-21-17-35(18-22-39)13-15-37-25-27-43-41(33-37)42-34-38(26-28-44-42)16-14-36-19-23-40(24-20-36)46(31-11-7-3)32-12-8-4/h13-28,33-34H,5-12,29-32H2,1-4H3.
What are the key properties of N,N-dibutyl-4-[2-[2-[4-[2-[4-(dibutylamino)phenyl]ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]aniline?
N,N-dibutyl-4-[2-[2-[4-[2-[4-(dibutylamino)phenyl]ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]aniline has a molecular weight of 614.92 g/mol, XLogP of 11.30, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-4-[2-[2-[4-[2-[4-(dibutylamino)phenyl]ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]aniline is sourced from PubChem (CID 74193298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).