N,N-dipropyl-4-(1,4,4-triphenylbuta-1,3-dienyl)aniline

C34H35N — CID 59086832

IUPACN,N-dipropyl-4-(1,4,4-triphenylbuta-1,3-dienyl)aniline
SMILESCCCN(CCC)c1ccc(C(=CC=C(c2ccccc2)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C34H35N/c1-3-26-35(27-4-2)32-22-20-31(21-23-32)34(30-18-12-7-13-19-30)25-24-33(28-14-8-5-9-15-28)29-16-10-6-11-17-29/h5-25H,3-4,26-27H2,1-2H3
InChIKeyCMGGXUYQYAVGBN-UHFFFAOYSA-N
MW457.66 g/mol
LogP8.88
Rot. Bonds10

About N,N-dipropyl-4-(1,4,4-triphenylbuta-1,3-dienyl)aniline

N,N-dipropyl-4-(1,4,4-triphenylbuta-1,3-dienyl)aniline (PubChem CID 59086832) has the molecular formula C34H35N and a molecular weight of 457.66 g/mol. Its IUPAC name is N,N-dipropyl-4-(1,4,4-triphenylbuta-1,3-dienyl)aniline.

Molecular Properties

Compound NameN,N-dipropyl-4-(1,4,4-triphenylbuta-1,3-dienyl)aniline
PubChem CID59086832
Molecular FormulaC34H35N
Molecular Weight457.66 g/mol
Exact Mass457.28
IUPAC NameN,N-dipropyl-4-(1,4,4-triphenylbuta-1,3-dienyl)aniline
SMILESCCCN(CCC)c1ccc(C(=CC=C(c2ccccc2)c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C34H35N/c1-3-26-35(27-4-2)32-22-20-31(21-23-32)34(30-18-12-7-13-19-30)25-24-33(28-14-8-5-9-15-28)29-16-10-6-11-17-29/h5-25H,3-4,26-27H2,1-2H3
InChIKeyCMGGXUYQYAVGBN-UHFFFAOYSA-N
XLogP8.88
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.66
LogP ≤ 58.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-dipropyl-4-(1,4,4-triphenylbuta-1,3-dienyl)aniline?
The IUPAC name of N,N-dipropyl-4-(1,4,4-triphenylbuta-1,3-dienyl)aniline (CID 59086832) is N,N-dipropyl-4-(1,4,4-triphenylbuta-1,3-dienyl)aniline.
What is the SMILES notation for N,N-dipropyl-4-(1,4,4-triphenylbuta-1,3-dienyl)aniline?
The canonical SMILES for N,N-dipropyl-4-(1,4,4-triphenylbuta-1,3-dienyl)aniline is CCCN(CCC)c1ccc(C(=CC=C(c2ccccc2)c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of N,N-dipropyl-4-(1,4,4-triphenylbuta-1,3-dienyl)aniline?
The InChIKey is CMGGXUYQYAVGBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N/c1-3-26-35(27-4-2)32-22-20-31(21-23-32)34(30-18-12-7-13-19-30)25-24-33(28-14-8-5-9-15-28)29-16-10-6-11-17-29/h5-25H,3-4,26-27H2,1-2H3.
What are the key properties of N,N-dipropyl-4-(1,4,4-triphenylbuta-1,3-dienyl)aniline?
N,N-dipropyl-4-(1,4,4-triphenylbuta-1,3-dienyl)aniline has a molecular weight of 457.66 g/mol, XLogP of 8.88, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dipropyl-4-(1,4,4-triphenylbuta-1,3-dienyl)aniline is sourced from PubChem (CID 59086832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).