N,N-dibutyl-3-[2-[4-[3-(dibutylamino)-1,4-diphenylbuta-1,3-dien-2-yl]-2-pyridinyl]-4-pyridinyl]-1,4-diphenylbuta-1,3-dien-2-amine

C58H66N4 — CID 91146970

IUPACN,N-dibutyl-3-[2-[4-[3-(dibutylamino)-1,4-diphenylbuta-1,3-dien-2-yl]-2-pyridinyl]-4-pyridinyl]-1,4-diphenylbuta-1,3-dien-2-amine
SMILESCCCCN(CCCC)C(=Cc1ccccc1)C(=Cc1ccccc1)c1ccnc(-c2cc(C(=Cc3ccccc3)C(=Cc3ccccc3)N(CCCC)CCCC)ccn2)c1
InChIInChI=1S/C58H66N4/c1-5-9-37-61(38-10-6-2)57(43-49-29-21-15-22-30-49)53(41-47-25-17-13-18-26-47)51-33-35-59-55(45-51)56-46-52(34-36-60-56)54(42-48-27-19-14-20-28-48)58(44-50-31-23-16-24-32-50)62(39-11-7-3)40-12-8-4/h13-36,41-46H,5-12,37-40H2,1-4H3
InChIKeyXWJNWSLOVVFOOT-UHFFFAOYSA-N
MW819.19 g/mol
LogP15.11
Rot. Bonds23

About N,N-dibutyl-3-[2-[4-[3-(dibutylamino)-1,4-diphenylbuta-1,3-dien-2-yl]-2-pyridinyl]-4-pyridinyl]-1,4-diphenylbuta-1,3-dien-2-amine

N,N-dibutyl-3-[2-[4-[3-(dibutylamino)-1,4-diphenylbuta-1,3-dien-2-yl]-2-pyridinyl]-4-pyridinyl]-1,4-diphenylbuta-1,3-dien-2-amine (PubChem CID 91146970) has the molecular formula C58H66N4 and a molecular weight of 819.19 g/mol. Its IUPAC name is N,N-dibutyl-3-[2-[4-[3-(dibutylamino)-1,4-diphenylbuta-1,3-dien-2-yl]-2-pyridinyl]-4-pyridinyl]-1,4-diphenylbuta-1,3-dien-2-amine.

Molecular Properties

Compound NameN,N-dibutyl-3-[2-[4-[3-(dibutylamino)-1,4-diphenylbuta-1,3-dien-2-yl]-2-pyridinyl]-4-pyridinyl]-1,4-diphenylbuta-1,3-dien-2-amine
PubChem CID91146970
Molecular FormulaC58H66N4
Molecular Weight819.19 g/mol
Exact Mass818.53
IUPAC NameN,N-dibutyl-3-[2-[4-[3-(dibutylamino)-1,4-diphenylbuta-1,3-dien-2-yl]-2-pyridinyl]-4-pyridinyl]-1,4-diphenylbuta-1,3-dien-2-amine
SMILESCCCCN(CCCC)C(=Cc1ccccc1)C(=Cc1ccccc1)c1ccnc(-c2cc(C(=Cc3ccccc3)C(=Cc3ccccc3)N(CCCC)CCCC)ccn2)c1
InChIInChI=1S/C58H66N4/c1-5-9-37-61(38-10-6-2)57(43-49-29-21-15-22-30-49)53(41-47-25-17-13-18-26-47)51-33-35-59-55(45-51)56-46-52(34-36-60-56)54(42-48-27-19-14-20-28-48)58(44-50-31-23-16-24-32-50)62(39-11-7-3)40-12-8-4/h13-36,41-46H,5-12,37-40H2,1-4H3
InChIKeyXWJNWSLOVVFOOT-UHFFFAOYSA-N
XLogP15.11
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.19
LogP ≤ 515.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N,N-dibutyl-3-[2-[4-[3-(dibutylamino)-1,4-diphenylbuta-1,3-dien-2-yl]-2-pyridinyl]-4-pyridinyl]-1,4-diphenylbuta-1,3-dien-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N-dibutyl-3-[2-[4-[3-(dibutylamino)-1,4-diphenylbuta-1,3-dien-2-yl]-2-pyridinyl]-4-pyridinyl]-1,4-diphenylbuta-1,3-dien-2-amine?
The IUPAC name of N,N-dibutyl-3-[2-[4-[3-(dibutylamino)-1,4-diphenylbuta-1,3-dien-2-yl]-2-pyridinyl]-4-pyridinyl]-1,4-diphenylbuta-1,3-dien-2-amine (CID 91146970) is N,N-dibutyl-3-[2-[4-[3-(dibutylamino)-1,4-diphenylbuta-1,3-dien-2-yl]-2-pyridinyl]-4-pyridinyl]-1,4-diphenylbuta-1,3-dien-2-amine.
What is the SMILES notation for N,N-dibutyl-3-[2-[4-[3-(dibutylamino)-1,4-diphenylbuta-1,3-dien-2-yl]-2-pyridinyl]-4-pyridinyl]-1,4-diphenylbuta-1,3-dien-2-amine?
The canonical SMILES for N,N-dibutyl-3-[2-[4-[3-(dibutylamino)-1,4-diphenylbuta-1,3-dien-2-yl]-2-pyridinyl]-4-pyridinyl]-1,4-diphenylbuta-1,3-dien-2-amine is CCCCN(CCCC)C(=Cc1ccccc1)C(=Cc1ccccc1)c1ccnc(-c2cc(C(=Cc3ccccc3)C(=Cc3ccccc3)N(CCCC)CCCC)ccn2)c1.
What is the InChIKey of N,N-dibutyl-3-[2-[4-[3-(dibutylamino)-1,4-diphenylbuta-1,3-dien-2-yl]-2-pyridinyl]-4-pyridinyl]-1,4-diphenylbuta-1,3-dien-2-amine?
The InChIKey is XWJNWSLOVVFOOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H66N4/c1-5-9-37-61(38-10-6-2)57(43-49-29-21-15-22-30-49)53(41-47-25-17-13-18-26-47)51-33-35-59-55(45-51)56-46-52(34-36-60-56)54(42-48-27-19-14-20-28-48)58(44-50-31-23-16-24-32-50)62(39-11-7-3)40-12-8-4/h13-36,41-46H,5-12,37-40H2,1-4H3.
What are the key properties of N,N-dibutyl-3-[2-[4-[3-(dibutylamino)-1,4-diphenylbuta-1,3-dien-2-yl]-2-pyridinyl]-4-pyridinyl]-1,4-diphenylbuta-1,3-dien-2-amine?
N,N-dibutyl-3-[2-[4-[3-(dibutylamino)-1,4-diphenylbuta-1,3-dien-2-yl]-2-pyridinyl]-4-pyridinyl]-1,4-diphenylbuta-1,3-dien-2-amine has a molecular weight of 819.19 g/mol, XLogP of 15.11, 23 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibutyl-3-[2-[4-[3-(dibutylamino)-1,4-diphenylbuta-1,3-dien-2-yl]-2-pyridinyl]-4-pyridinyl]-1,4-diphenylbuta-1,3-dien-2-amine is sourced from PubChem (CID 91146970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).