4-[4-[4-[4-[4-(diethylamino)-2-ethylphenyl]buta-1,3-dienyl]phenyl]buta-1,3-dienyl]-1-N,1-N,3-N,3-N-tetraethylbenzene-1,3-diamine

C40H53N3 — CID 59639061

IUPAC4-[4-[4-[4-[4-(diethylamino)-2-ethylphenyl]buta-1,3-dienyl]phenyl]buta-1,3-dienyl]-1-N,1-N,3-N,3-N-tetraethylbenzene-1,3-diamine
SMILESCCc1cc(N(CC)CC)ccc1C=CC=Cc1ccc(C=CC=Cc2ccc(N(CC)CC)cc2N(CC)CC)cc1
InChIInChI=1S/C40H53N3/c1-8-35-31-38(41(9-2)10-3)29-27-36(35)21-17-15-19-33-23-25-34(26-24-33)20-16-18-22-37-28-30-39(42(11-4)12-5)32-40(37)43(13-6)14-7/h15-32H,8-14H2,1-7H3
InChIKeyWUJLRARRDILMOV-UHFFFAOYSA-N
MW575.89 g/mol
LogP10.24
Rot. Bonds16

About 4-[4-[4-[4-[4-(diethylamino)-2-ethylphenyl]buta-1,3-dienyl]phenyl]buta-1,3-dienyl]-1-N,1-N,3-N,3-N-tetraethylbenzene-1,3-diamine

4-[4-[4-[4-[4-(diethylamino)-2-ethylphenyl]buta-1,3-dienyl]phenyl]buta-1,3-dienyl]-1-N,1-N,3-N,3-N-tetraethylbenzene-1,3-diamine (PubChem CID 59639061) has the molecular formula C40H53N3 and a molecular weight of 575.89 g/mol. Its IUPAC name is 4-[4-[4-[4-[4-(diethylamino)-2-ethylphenyl]buta-1,3-dienyl]phenyl]buta-1,3-dienyl]-1-N,1-N,3-N,3-N-tetraethylbenzene-1,3-diamine.

Molecular Properties

Compound Name4-[4-[4-[4-[4-(diethylamino)-2-ethylphenyl]buta-1,3-dienyl]phenyl]buta-1,3-dienyl]-1-N,1-N,3-N,3-N-tetraethylbenzene-1,3-diamine
PubChem CID59639061
Molecular FormulaC40H53N3
Molecular Weight575.89 g/mol
Exact Mass575.42
IUPAC Name4-[4-[4-[4-[4-(diethylamino)-2-ethylphenyl]buta-1,3-dienyl]phenyl]buta-1,3-dienyl]-1-N,1-N,3-N,3-N-tetraethylbenzene-1,3-diamine
SMILESCCc1cc(N(CC)CC)ccc1C=CC=Cc1ccc(C=CC=Cc2ccc(N(CC)CC)cc2N(CC)CC)cc1
InChIInChI=1S/C40H53N3/c1-8-35-31-38(41(9-2)10-3)29-27-36(35)21-17-15-19-33-23-25-34(26-24-33)20-16-18-22-37-28-30-39(42(11-4)12-5)32-40(37)43(13-6)14-7/h15-32H,8-14H2,1-7H3
InChIKeyWUJLRARRDILMOV-UHFFFAOYSA-N
XLogP10.24
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.89
LogP ≤ 510.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[4-[4-[4-[4-(diethylamino)-2-ethylphenyl]buta-1,3-dienyl]phenyl]buta-1,3-dienyl]-1-N,1-N,3-N,3-N-tetraethylbenzene-1,3-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[4-[4-(diethylamino)-2-ethylphenyl]buta-1,3-dienyl]phenyl]buta-1,3-dienyl]-1-N,1-N,3-N,3-N-tetraethylbenzene-1,3-diamine?
The IUPAC name of 4-[4-[4-[4-[4-(diethylamino)-2-ethylphenyl]buta-1,3-dienyl]phenyl]buta-1,3-dienyl]-1-N,1-N,3-N,3-N-tetraethylbenzene-1,3-diamine (CID 59639061) is 4-[4-[4-[4-[4-(diethylamino)-2-ethylphenyl]buta-1,3-dienyl]phenyl]buta-1,3-dienyl]-1-N,1-N,3-N,3-N-tetraethylbenzene-1,3-diamine.
What is the SMILES notation for 4-[4-[4-[4-[4-(diethylamino)-2-ethylphenyl]buta-1,3-dienyl]phenyl]buta-1,3-dienyl]-1-N,1-N,3-N,3-N-tetraethylbenzene-1,3-diamine?
The canonical SMILES for 4-[4-[4-[4-[4-(diethylamino)-2-ethylphenyl]buta-1,3-dienyl]phenyl]buta-1,3-dienyl]-1-N,1-N,3-N,3-N-tetraethylbenzene-1,3-diamine is CCc1cc(N(CC)CC)ccc1C=CC=Cc1ccc(C=CC=Cc2ccc(N(CC)CC)cc2N(CC)CC)cc1.
What is the InChIKey of 4-[4-[4-[4-[4-(diethylamino)-2-ethylphenyl]buta-1,3-dienyl]phenyl]buta-1,3-dienyl]-1-N,1-N,3-N,3-N-tetraethylbenzene-1,3-diamine?
The InChIKey is WUJLRARRDILMOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H53N3/c1-8-35-31-38(41(9-2)10-3)29-27-36(35)21-17-15-19-33-23-25-34(26-24-33)20-16-18-22-37-28-30-39(42(11-4)12-5)32-40(37)43(13-6)14-7/h15-32H,8-14H2,1-7H3.
What are the key properties of 4-[4-[4-[4-[4-(diethylamino)-2-ethylphenyl]buta-1,3-dienyl]phenyl]buta-1,3-dienyl]-1-N,1-N,3-N,3-N-tetraethylbenzene-1,3-diamine?
4-[4-[4-[4-[4-(diethylamino)-2-ethylphenyl]buta-1,3-dienyl]phenyl]buta-1,3-dienyl]-1-N,1-N,3-N,3-N-tetraethylbenzene-1,3-diamine has a molecular weight of 575.89 g/mol, XLogP of 10.24, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[4-[4-(diethylamino)-2-ethylphenyl]buta-1,3-dienyl]phenyl]buta-1,3-dienyl]-1-N,1-N,3-N,3-N-tetraethylbenzene-1,3-diamine is sourced from PubChem (CID 59639061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).