4-[[4-[bis[4-(dibutylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-[4-(diethylamino)phenyl]methyl]-N,N-diethylaniline

C56H76N4 — CID 22095440

IUPAC4-[[4-[bis[4-(dibutylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-[4-(diethylamino)phenyl]methyl]-N,N-diethylaniline
SMILESCCCCN(CCCC)c1ccc(C(c2ccc(N(CCCC)CCCC)cc2)=c2ccc(=C(c3ccc(N(CC)CC)cc3)c3ccc(N(CC)CC)cc3)cc2)cc1
InChIInChI=1S/C56H76N4/c1-9-17-41-59(42-18-10-2)53-37-29-49(30-38-53)56(50-31-39-54(40-32-50)60(43-19-11-3)44-20-12-4)46-23-21-45(22-24-46)55(47-25-33-51(34-26-47)57(13-5)14-6)48-27-35-52(36-28-48)58(15-7)16-8/h21-40H,9-20,41-44H2,1-8H3
InChIKeyTVBPFVVECTWARK-UHFFFAOYSA-N
MW805.25 g/mol
LogP12.69
Rot. Bonds24

About 4-[[4-[bis[4-(dibutylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-[4-(diethylamino)phenyl]methyl]-N,N-diethylaniline

4-[[4-[bis[4-(dibutylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-[4-(diethylamino)phenyl]methyl]-N,N-diethylaniline (PubChem CID 22095440) has the molecular formula C56H76N4 and a molecular weight of 805.25 g/mol. Its IUPAC name is 4-[[4-[bis[4-(dibutylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-[4-(diethylamino)phenyl]methyl]-N,N-diethylaniline.

Molecular Properties

Compound Name4-[[4-[bis[4-(dibutylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-[4-(diethylamino)phenyl]methyl]-N,N-diethylaniline
PubChem CID22095440
Molecular FormulaC56H76N4
Molecular Weight805.25 g/mol
Exact Mass804.61
IUPAC Name4-[[4-[bis[4-(dibutylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-[4-(diethylamino)phenyl]methyl]-N,N-diethylaniline
SMILESCCCCN(CCCC)c1ccc(C(c2ccc(N(CCCC)CCCC)cc2)=c2ccc(=C(c3ccc(N(CC)CC)cc3)c3ccc(N(CC)CC)cc3)cc2)cc1
InChIInChI=1S/C56H76N4/c1-9-17-41-59(42-18-10-2)53-37-29-49(30-38-53)56(50-31-39-54(40-32-50)60(43-19-11-3)44-20-12-4)46-23-21-45(22-24-46)55(47-25-33-51(34-26-47)57(13-5)14-6)48-27-35-52(36-28-48)58(15-7)16-8/h21-40H,9-20,41-44H2,1-8H3
InChIKeyTVBPFVVECTWARK-UHFFFAOYSA-N
XLogP12.69
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500805.25
LogP ≤ 512.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[bis[4-(dibutylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]propanedinitrile
CID 19010194
4-[(4-decoxyphenyl)-(4-methylidenecyclohexa-2,5-dien-1-ylidene)methyl]-N,N-diethylaniline
CID 122582600
N-butyl-4-(diethylamino)-N-methylbenzamide
CID 78796145
bis[4-[decyl(ethyl)amino]phenyl]methanone
CID 150764383
1-N,1-N,4-N,4-N-tetraoctylbenzene-1,4-diamine
CID 71367267
N,N-dibutyl-4-phosphanylaniline
CID 175417850
N,N-dibutyl-4-fluoroaniline
CID 15399711
N,N-dibutyl-4-[[4-(dibutylamino)phenyl]methyl]aniline
CID 67427433
1-N,1-N,4-N,4-N-tetraethylbenzene-1,4-diamine
CID 14438301
4-(dibutylamino)benzaldehyde
CID 605391
[4-(dibutylamino)phenyl]boronic acid
CID 130141719
1-[4-[butyl(ethyl)amino]phenyl]propan-1-ol
CID 114066751

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[bis[4-(dibutylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-[4-(diethylamino)phenyl]methyl]-N,N-diethylaniline?
The IUPAC name of 4-[[4-[bis[4-(dibutylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-[4-(diethylamino)phenyl]methyl]-N,N-diethylaniline (CID 22095440) is 4-[[4-[bis[4-(dibutylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-[4-(diethylamino)phenyl]methyl]-N,N-diethylaniline.
What is the SMILES notation for 4-[[4-[bis[4-(dibutylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-[4-(diethylamino)phenyl]methyl]-N,N-diethylaniline?
The canonical SMILES for 4-[[4-[bis[4-(dibutylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-[4-(diethylamino)phenyl]methyl]-N,N-diethylaniline is CCCCN(CCCC)c1ccc(C(c2ccc(N(CCCC)CCCC)cc2)=c2ccc(=C(c3ccc(N(CC)CC)cc3)c3ccc(N(CC)CC)cc3)cc2)cc1.
What is the InChIKey of 4-[[4-[bis[4-(dibutylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-[4-(diethylamino)phenyl]methyl]-N,N-diethylaniline?
The InChIKey is TVBPFVVECTWARK-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H76N4/c1-9-17-41-59(42-18-10-2)53-37-29-49(30-38-53)56(50-31-39-54(40-32-50)60(43-19-11-3)44-20-12-4)46-23-21-45(22-24-46)55(47-25-33-51(34-26-47)57(13-5)14-6)48-27-35-52(36-28-48)58(15-7)16-8/h21-40H,9-20,41-44H2,1-8H3.
What are the key properties of 4-[[4-[bis[4-(dibutylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-[4-(diethylamino)phenyl]methyl]-N,N-diethylaniline?
4-[[4-[bis[4-(dibutylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-[4-(diethylamino)phenyl]methyl]-N,N-diethylaniline has a molecular weight of 805.25 g/mol, XLogP of 12.69, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[bis[4-(dibutylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-[4-(diethylamino)phenyl]methyl]-N,N-diethylaniline is sourced from PubChem (CID 22095440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).