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

C84H108N8 — CID 139067728

IUPACN,N-dibutyl-4-[(E)-2-[2-[4-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]aniline
SMILESCCCCN(CCCC)c1ccc(/C=C/c2ccnc(-c3cc(/C=C/c4ccc(N(CCCC)CCCC)cc4)ccn3)c2)cc1.CCCCN(CCCC)c1ccc(/C=C/c2ccnc(-c3cc(/C=C/c4ccc(N(CCCC)CCCC)cc4)ccn3)c2)cc1
InChIInChI=1S/2C42H54N4/c2*1-5-9-29-45(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/h2*13-28,33-34H,5-12,29-32H2,1-4H3/b2*15-13+,16-14+
InChIKeyFQHAFHDRRMNQQB-HHOUVETASA-N
MW1229.84 g/mol
LogP22.60
Rot. Bonds38

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

N,N-dibutyl-4-[(E)-2-[2-[4-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]aniline (PubChem CID 139067728) has the molecular formula C84H108N8 and a molecular weight of 1229.84 g/mol. Its IUPAC name is N,N-dibutyl-4-[(E)-2-[2-[4-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]aniline.

Molecular Properties

Compound NameN,N-dibutyl-4-[(E)-2-[2-[4-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]aniline
PubChem CID139067728
Molecular FormulaC84H108N8
Molecular Weight1229.84 g/mol
Exact Mass1228.87
IUPAC NameN,N-dibutyl-4-[(E)-2-[2-[4-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]aniline
SMILESCCCCN(CCCC)c1ccc(/C=C/c2ccnc(-c3cc(/C=C/c4ccc(N(CCCC)CCCC)cc4)ccn3)c2)cc1.CCCCN(CCCC)c1ccc(/C=C/c2ccnc(-c3cc(/C=C/c4ccc(N(CCCC)CCCC)cc4)ccn3)c2)cc1
InChIInChI=1S/2C42H54N4/c2*1-5-9-29-45(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/h2*13-28,33-34H,5-12,29-32H2,1-4H3/b2*15-13+,16-14+
InChIKeyFQHAFHDRRMNQQB-HHOUVETASA-N
XLogP22.60
TPSA64.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds38
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001229.84
LogP ≤ 522.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N,N,N',N'-Tetrakis(2-pyridylmethyl)ethylenediamine
CID 5519
4-(4-Methylpiperazino)-2-(2-pyridyl)quinoline
CID 453063
Quinoline, 4-(4-methyl-1-piperazinyl)-2-(3-pyridinyl)-
CID 453068
4-(4-Methylpiperazino)-2-(4-pyridyl)quinoline
CID 453071
4,4'-Diphenyl-2,2'-bipyridine
CID 80259
tetrakis(N-methyl-4-pyridiniumyl)porphine manganese(III) complex
CID 5486195
4'-(4-Pyridyl)-2,2':6',2''-terpyridine
CID 11438308
2,6-Bis(2-pyridyl)-4-phenylpyridine
CID 4407216
1-[5-[3,5-Bis[5-(3-phenylpyridin-1-ium-1-yl)pentyl]phenyl]pentyl]-3-phenylpyridin-1-ium tribromide
CID 23729443
2-Phenyl-5-[(5-phenyl-3-pyridinyl)methyl]pyridine
CID 73356736
4-Piperidin-1-yl-1-[[4-[3-[4-[(4-piperidin-1-ylpyridin-1-ium-1-yl)methyl]phenyl]propyl]phenyl]methyl]pyridin-1-ium dibromide
CID 54582591
2,2':4',2''-Terpyridine, 6'-(2-pyridinyl)-
CID 9972674

Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-4-[(E)-2-[2-[4-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]aniline?
The IUPAC name of N,N-dibutyl-4-[(E)-2-[2-[4-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]aniline (CID 139067728) is N,N-dibutyl-4-[(E)-2-[2-[4-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]aniline.
What is the SMILES notation for N,N-dibutyl-4-[(E)-2-[2-[4-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]aniline?
The canonical SMILES for N,N-dibutyl-4-[(E)-2-[2-[4-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]aniline is CCCCN(CCCC)c1ccc(/C=C/c2ccnc(-c3cc(/C=C/c4ccc(N(CCCC)CCCC)cc4)ccn3)c2)cc1.CCCCN(CCCC)c1ccc(/C=C/c2ccnc(-c3cc(/C=C/c4ccc(N(CCCC)CCCC)cc4)ccn3)c2)cc1.
What is the InChIKey of N,N-dibutyl-4-[(E)-2-[2-[4-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]aniline?
The InChIKey is FQHAFHDRRMNQQB-HHOUVETASA-N. The full InChI is InChI=1S/2C42H54N4/c2*1-5-9-29-45(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/h2*13-28,33-34H,5-12,29-32H2,1-4H3/b2*15-13+,16-14+.
What are the key properties of N,N-dibutyl-4-[(E)-2-[2-[4-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]aniline?
N,N-dibutyl-4-[(E)-2-[2-[4-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]aniline has a molecular weight of 1229.84 g/mol, XLogP of 22.60, 38 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-4-[(E)-2-[2-[4-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]-2-pyridinyl]-4-pyridinyl]ethenyl]aniline is sourced from PubChem (CID 139067728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).