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

C43H41N — CID 134259379

IUPAC4-pentyl-N,N-bis[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]aniline
SMILESCCCCCc1ccc(N(c2ccc(/C=C/C=C/c3ccccc3)cc2)c2ccc(/C=C/C=C/c3ccccc3)cc2)cc1
InChIInChI=1S/C43H41N/c1-2-3-6-15-38-24-30-41(31-25-38)44(42-32-26-39(27-33-42)22-13-11-20-36-16-7-4-8-17-36)43-34-28-40(29-35-43)23-14-12-21-37-18-9-5-10-19-37/h4-5,7-14,16-35H,2-3,6,15H2,1H3/b20-11+,21-12+,22-13+,23-14+
InChIKeySLXXVBBPAWXRQD-KHYHXIBTSA-N
MW571.81 g/mol
LogP12.34
Rot. Bonds13

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

4-pentyl-N,N-bis[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]aniline (PubChem CID 134259379) has the molecular formula C43H41N and a molecular weight of 571.81 g/mol. Its IUPAC name is 4-pentyl-N,N-bis[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]aniline.

Molecular Properties

Compound Name4-pentyl-N,N-bis[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]aniline
PubChem CID134259379
Molecular FormulaC43H41N
Molecular Weight571.81 g/mol
Exact Mass571.32
IUPAC Name4-pentyl-N,N-bis[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]aniline
SMILESCCCCCc1ccc(N(c2ccc(/C=C/C=C/c3ccccc3)cc2)c2ccc(/C=C/C=C/c3ccccc3)cc2)cc1
InChIInChI=1S/C43H41N/c1-2-3-6-15-38-24-30-41(31-25-38)44(42-32-26-39(27-33-42)22-13-11-20-36-16-7-4-8-17-36)43-34-28-40(29-35-43)23-14-12-21-37-18-9-5-10-19-37/h4-5,7-14,16-35H,2-3,6,15H2,1H3/b20-11+,21-12+,22-13+,23-14+
InChIKeySLXXVBBPAWXRQD-KHYHXIBTSA-N
XLogP12.34
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.81
LogP ≤ 512.34
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-hexyl-N,N-bis[4-(4-phenylbuta-1,3-dienyl)phenyl]aniline
CID 76558986
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
N,N-diphenyl-4-[2-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]ethyl]aniline
CID 76639574
1-butyl-4-[(E)-2-phenylethenyl]benzene
CID 100931442
1-N,1-N,4-N,4-N-tetrakis(4-octylphenyl)benzene-1,4-diamine
CID 59470455
4-[(1E,3E)-4-phenylbuta-1,3-dienyl]-N-[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]-N-[4-[(E)-2-[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]ethenyl]phenyl]aniline;4-[(E)-2-[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]ethenyl]-N,N-bis[4-[(E)-2-[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]ethenyl]phenyl]aniline
CID 159424729

Frequently Asked Questions

What is the IUPAC name of 4-pentyl-N,N-bis[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]aniline?
The IUPAC name of 4-pentyl-N,N-bis[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]aniline (CID 134259379) is 4-pentyl-N,N-bis[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]aniline.
What is the SMILES notation for 4-pentyl-N,N-bis[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]aniline?
The canonical SMILES for 4-pentyl-N,N-bis[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]aniline is CCCCCc1ccc(N(c2ccc(/C=C/C=C/c3ccccc3)cc2)c2ccc(/C=C/C=C/c3ccccc3)cc2)cc1.
What is the InChIKey of 4-pentyl-N,N-bis[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]aniline?
The InChIKey is SLXXVBBPAWXRQD-KHYHXIBTSA-N. The full InChI is InChI=1S/C43H41N/c1-2-3-6-15-38-24-30-41(31-25-38)44(42-32-26-39(27-33-42)22-13-11-20-36-16-7-4-8-17-36)43-34-28-40(29-35-43)23-14-12-21-37-18-9-5-10-19-37/h4-5,7-14,16-35H,2-3,6,15H2,1H3/b20-11+,21-12+,22-13+,23-14+.
What are the key properties of 4-pentyl-N,N-bis[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]aniline?
4-pentyl-N,N-bis[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]aniline has a molecular weight of 571.81 g/mol, XLogP of 12.34, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pentyl-N,N-bis[4-[(1E,3E)-4-phenylbuta-1,3-dienyl]phenyl]aniline is sourced from PubChem (CID 134259379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).