4-hexyl-N,N-bis[4-(4-phenylbuta-1,3-dienyl)phenyl]aniline

C44H43N — CID 76558986

IUPAC4-hexyl-N,N-bis[4-(4-phenylbuta-1,3-dienyl)phenyl]aniline
SMILESCCCCCCc1ccc(N(c2ccc(C=CC=Cc3ccccc3)cc2)c2ccc(C=CC=Cc3ccccc3)cc2)cc1
InChIInChI=1S/C44H43N/c1-2-3-4-7-20-39-25-31-42(32-26-39)45(43-33-27-40(28-34-43)23-14-12-21-37-16-8-5-9-17-37)44-35-29-41(30-36-44)24-15-13-22-38-18-10-6-11-19-38/h5-6,8-19,21-36H,2-4,7,20H2,1H3
InChIKeyHSYYAQQUPJGTON-UHFFFAOYSA-N
MW585.84 g/mol
LogP12.73
Rot. Bonds14

About 4-hexyl-N,N-bis[4-(4-phenylbuta-1,3-dienyl)phenyl]aniline

4-hexyl-N,N-bis[4-(4-phenylbuta-1,3-dienyl)phenyl]aniline (PubChem CID 76558986) has the molecular formula C44H43N and a molecular weight of 585.84 g/mol. Its IUPAC name is 4-hexyl-N,N-bis[4-(4-phenylbuta-1,3-dienyl)phenyl]aniline.

Molecular Properties

Compound Name4-hexyl-N,N-bis[4-(4-phenylbuta-1,3-dienyl)phenyl]aniline
PubChem CID76558986
Molecular FormulaC44H43N
Molecular Weight585.84 g/mol
Exact Mass585.34
IUPAC Name4-hexyl-N,N-bis[4-(4-phenylbuta-1,3-dienyl)phenyl]aniline
SMILESCCCCCCc1ccc(N(c2ccc(C=CC=Cc3ccccc3)cc2)c2ccc(C=CC=Cc3ccccc3)cc2)cc1
InChIInChI=1S/C44H43N/c1-2-3-4-7-20-39-25-31-42(32-26-39)45(43-33-27-40(28-34-43)23-14-12-21-37-16-8-5-9-17-37)44-35-29-41(30-36-44)24-15-13-22-38-18-10-6-11-19-38/h5-6,8-19,21-36H,2-4,7,20H2,1H3
InChIKeyHSYYAQQUPJGTON-UHFFFAOYSA-N
XLogP12.73
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.84
LogP ≤ 512.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-pentyl-N,N-bis[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]aniline
CID 134259379
4-butyl-N-[4-[(E)-2-[4-[(E)-2-[4-(N-(4-butylphenyl)anilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-N-phenylaniline
CID 22900144
4-octadecyl-N,N-diphenylaniline
CID 162035815
N,N-diphenyl-4-tetradecylaniline
CID 170668082
4-hexyl-N,N-diphenylaniline
CID 20525221
4-hexyl-N-[4-[(E)-2-[10-[(E)-2-phenylethenyl]anthracen-9-yl]ethenyl]phenyl]-N-[4-[(E)-2-phenylethenyl]phenyl]aniline
CID 59518329
1-decyl-4-[4-(4-octylphenyl)buta-1,3-dienyl]benzene
CID 173328821
N-phenyl-N-[4-[(E)-2-[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]ethenyl]phenyl]-3-undecylaniline
CID 130356199
1-N,1-N,4-N,4-N-tetrakis(4-octylphenyl)benzene-1,4-diamine
CID 59470455
1-butyl-4-[(E)-2-phenylethenyl]benzene
CID 100931442
N,N-diphenyl-4-[2-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]ethyl]aniline
CID 76639574
4-[2-(4-hexylphenyl)ethenyl]-N-[4-[2-(4-hexylphenyl)ethenyl]phenyl]-N-methylaniline
CID 72543298

Frequently Asked Questions

What is the IUPAC name of 4-hexyl-N,N-bis[4-(4-phenylbuta-1,3-dienyl)phenyl]aniline?
The IUPAC name of 4-hexyl-N,N-bis[4-(4-phenylbuta-1,3-dienyl)phenyl]aniline (CID 76558986) is 4-hexyl-N,N-bis[4-(4-phenylbuta-1,3-dienyl)phenyl]aniline.
What is the SMILES notation for 4-hexyl-N,N-bis[4-(4-phenylbuta-1,3-dienyl)phenyl]aniline?
The canonical SMILES for 4-hexyl-N,N-bis[4-(4-phenylbuta-1,3-dienyl)phenyl]aniline is CCCCCCc1ccc(N(c2ccc(C=CC=Cc3ccccc3)cc2)c2ccc(C=CC=Cc3ccccc3)cc2)cc1.
What is the InChIKey of 4-hexyl-N,N-bis[4-(4-phenylbuta-1,3-dienyl)phenyl]aniline?
The InChIKey is HSYYAQQUPJGTON-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H43N/c1-2-3-4-7-20-39-25-31-42(32-26-39)45(43-33-27-40(28-34-43)23-14-12-21-37-16-8-5-9-17-37)44-35-29-41(30-36-44)24-15-13-22-38-18-10-6-11-19-38/h5-6,8-19,21-36H,2-4,7,20H2,1H3.
What are the key properties of 4-hexyl-N,N-bis[4-(4-phenylbuta-1,3-dienyl)phenyl]aniline?
4-hexyl-N,N-bis[4-(4-phenylbuta-1,3-dienyl)phenyl]aniline has a molecular weight of 585.84 g/mol, XLogP of 12.73, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexyl-N,N-bis[4-(4-phenylbuta-1,3-dienyl)phenyl]aniline is sourced from PubChem (CID 76558986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).