N,N-bis(4-hexoxyphenyl)-4-[2-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]ethenyl]aniline

C43H49N3O2 — CID 90956144

IUPACN,N-bis(4-hexoxyphenyl)-4-[2-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]ethenyl]aniline
SMILESCCCCCCOc1ccc(N(c2ccc(C=Cc3ccnc(-c4cc(C)ccn4)c3)cc2)c2ccc(OCCCCCC)cc2)cc1
InChIInChI=1S/C43H49N3O2/c1-4-6-8-10-30-47-40-22-18-38(19-23-40)46(39-20-24-41(25-21-39)48-31-11-9-7-5-2)37-16-14-35(15-17-37)12-13-36-27-29-45-43(33-36)42-32-34(3)26-28-44-42/h12-29,32-33H,4-11,30-31H2,1-3H3
InChIKeyRZWCLPUUBROJHD-UHFFFAOYSA-N
MW639.88 g/mol
LogP12.01
Rot. Bonds18

About N,N-bis(4-hexoxyphenyl)-4-[2-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]ethenyl]aniline

N,N-bis(4-hexoxyphenyl)-4-[2-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]ethenyl]aniline (PubChem CID 90956144) has the molecular formula C43H49N3O2 and a molecular weight of 639.88 g/mol. Its IUPAC name is N,N-bis(4-hexoxyphenyl)-4-[2-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]ethenyl]aniline.

Molecular Properties

Compound NameN,N-bis(4-hexoxyphenyl)-4-[2-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]ethenyl]aniline
PubChem CID90956144
Molecular FormulaC43H49N3O2
Molecular Weight639.88 g/mol
Exact Mass639.38
IUPAC NameN,N-bis(4-hexoxyphenyl)-4-[2-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]ethenyl]aniline
SMILESCCCCCCOc1ccc(N(c2ccc(C=Cc3ccnc(-c4cc(C)ccn4)c3)cc2)c2ccc(OCCCCCC)cc2)cc1
InChIInChI=1S/C43H49N3O2/c1-4-6-8-10-30-47-40-22-18-38(19-23-40)46(39-20-24-41(25-21-39)48-31-11-9-7-5-2)37-16-14-35(15-17-37)12-13-36-27-29-45-43(33-36)42-32-34(3)26-28-44-42/h12-29,32-33H,4-11,30-31H2,1-3H3
InChIKeyRZWCLPUUBROJHD-UHFFFAOYSA-N
XLogP12.01
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.88
LogP ≤ 512.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(6-(2-fluoroethoxy)quinoxalin-2-yl)-N,N-dimethylaniline
CID 71764366
4-[6-(2-(18F)fluoroethoxy)quinoxalin-2-yl]-N,N-dimethyl(18F)aniline
CID 71816462
N-(4-(3-(piperidin-1-yl)propoxy)phenyl)quinolin-4-amine
CID 10067161
1-[3-(4-Benzylphenoxy)propyl]-4-pyridin-4-ylpiperazine
CID 162666847
4-(Diphenylmethyl)-alpha-((quinolinyloxy)methyl)-1-piperazinoethanol
CID 195634
4-(4-Methoxyphenyl)-2,2':6',2''-terpyridine
CID 4105676
1-Phenethyl-2-[4-(3-piperidinylpropoxy)phenyl]-indolizine
CID 10114059
(4-Methoxy-phenyl)-methyl-(quinolin-4-yl)-amine
CID 11219278
1-Phenyl-2-[4-(3-piperidin-1-yl-propoxy)-phenyl]-indolizine
CID 44215411
3-(2,2-Dipyridin-3-ylethyl)-2-(3-methoxyphenyl)pyridine
CID 66829310
4-(7-(2-fluoroethoxy)quinoxalin-2-yl)-N,N-dimethylaniline
CID 71764197
4-[7-(2-(18F)fluoroethoxy)quinoxalin-2-yl]-N,N-dimethyl(18F)aniline
CID 73350637

Frequently Asked Questions

What is the IUPAC name of N,N-bis(4-hexoxyphenyl)-4-[2-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]ethenyl]aniline?
The IUPAC name of N,N-bis(4-hexoxyphenyl)-4-[2-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]ethenyl]aniline (CID 90956144) is N,N-bis(4-hexoxyphenyl)-4-[2-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]ethenyl]aniline.
What is the SMILES notation for N,N-bis(4-hexoxyphenyl)-4-[2-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]ethenyl]aniline?
The canonical SMILES for N,N-bis(4-hexoxyphenyl)-4-[2-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]ethenyl]aniline is CCCCCCOc1ccc(N(c2ccc(C=Cc3ccnc(-c4cc(C)ccn4)c3)cc2)c2ccc(OCCCCCC)cc2)cc1.
What is the InChIKey of N,N-bis(4-hexoxyphenyl)-4-[2-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]ethenyl]aniline?
The InChIKey is RZWCLPUUBROJHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H49N3O2/c1-4-6-8-10-30-47-40-22-18-38(19-23-40)46(39-20-24-41(25-21-39)48-31-11-9-7-5-2)37-16-14-35(15-17-37)12-13-36-27-29-45-43(33-36)42-32-34(3)26-28-44-42/h12-29,32-33H,4-11,30-31H2,1-3H3.
What are the key properties of N,N-bis(4-hexoxyphenyl)-4-[2-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]ethenyl]aniline?
N,N-bis(4-hexoxyphenyl)-4-[2-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]ethenyl]aniline has a molecular weight of 639.88 g/mol, XLogP of 12.01, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(4-hexoxyphenyl)-4-[2-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]ethenyl]aniline is sourced from PubChem (CID 90956144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).