[4-[1-[4-(diethylamino)phenyl]-6,6-bis(4-methylphenyl)hexa-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium;diethyl-[4-[6-[4-(hydroxymethyl)phenyl]-1-(4-methoxyphenyl)-6-(4-methylphenyl)hexa-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium

C77H87N3O2+2 — CID 123493163

IUPAC[4-[1-[4-(diethylamino)phenyl]-6,6-bis(4-methylphenyl)hexa-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium;diethyl-[4-[6-[4-(hydroxymethyl)phenyl]-1-(4-methoxyphenyl)-6-(4-methylphenyl)hexa-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium
SMILESCCN(CC)c1ccc(C(C=CC=CC(c2ccc(C)cc2)c2ccc(C)cc2)=C2C=CC(=[N+](CC)CC)C=C2)cc1.CC[N+](CC)=C1C=CC(=C(C=CC=CC(c2ccc(C)cc2)c2ccc(CO)cc2)c2ccc(OC)cc2)C=C1
InChIInChI=1S/C40H47N2.C37H40NO2/c1-7-41(8-2)37-27-23-35(24-28-37)40(36-25-29-38(30-26-36)42(9-3)10-4)14-12-11-13-39(33-19-15-31(5)16-20-33)34-21-17-32(6)18-22-34;1-5-38(6-2)34-23-19-32(20-24-34)37(33-21-25-35(40-4)26-22-33)10-8-7-9-36(30-15-11-28(3)12-16-30)31-17-13-29(27-39)14-18-31/h11-30,39H,7-10H2,1-6H3;7-26,36,39H,5-6,27H2,1-4H3/q2*+1
InChIKeyRZGLCFMGEQYZHH-UHFFFAOYSA-N
MW1086.56 g/mol
LogP17.28
Rot. Bonds21

About [4-[1-[4-(diethylamino)phenyl]-6,6-bis(4-methylphenyl)hexa-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium;diethyl-[4-[6-[4-(hydroxymethyl)phenyl]-1-(4-methoxyphenyl)-6-(4-methylphenyl)hexa-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium

[4-[1-[4-(diethylamino)phenyl]-6,6-bis(4-methylphenyl)hexa-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium;diethyl-[4-[6-[4-(hydroxymethyl)phenyl]-1-(4-methoxyphenyl)-6-(4-methylphenyl)hexa-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium (PubChem CID 123493163) has the molecular formula C77H87N3O2+2 and a molecular weight of 1086.56 g/mol. Its IUPAC name is [4-[1-[4-(diethylamino)phenyl]-6,6-bis(4-methylphenyl)hexa-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium;diethyl-[4-[6-[4-(hydroxymethyl)phenyl]-1-(4-methoxyphenyl)-6-(4-methylphenyl)hexa-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium.

Molecular Properties

Compound Name[4-[1-[4-(diethylamino)phenyl]-6,6-bis(4-methylphenyl)hexa-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium;diethyl-[4-[6-[4-(hydroxymethyl)phenyl]-1-(4-methoxyphenyl)-6-(4-methylphenyl)hexa-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium
PubChem CID123493163
Molecular FormulaC77H87N3O2+2
Molecular Weight1086.56 g/mol
Exact Mass1085.68
IUPAC Name[4-[1-[4-(diethylamino)phenyl]-6,6-bis(4-methylphenyl)hexa-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium;diethyl-[4-[6-[4-(hydroxymethyl)phenyl]-1-(4-methoxyphenyl)-6-(4-methylphenyl)hexa-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium
SMILESCCN(CC)c1ccc(C(C=CC=CC(c2ccc(C)cc2)c2ccc(C)cc2)=C2C=CC(=[N+](CC)CC)C=C2)cc1.CC[N+](CC)=C1C=CC(=C(C=CC=CC(c2ccc(C)cc2)c2ccc(CO)cc2)c2ccc(OC)cc2)C=C1
InChIInChI=1S/C40H47N2.C37H40NO2/c1-7-41(8-2)37-27-23-35(24-28-37)40(36-25-29-38(30-26-36)42(9-3)10-4)14-12-11-13-39(33-19-15-31(5)16-20-33)34-21-17-32(6)18-22-34;1-5-38(6-2)34-23-19-32(20-24-34)37(33-21-25-35(40-4)26-22-33)10-8-7-9-36(30-15-11-28(3)12-16-30)31-17-13-29(27-39)14-18-31/h11-30,39H,7-10H2,1-6H3;7-26,36,39H,5-6,27H2,1-4H3/q2*+1
InChIKeyRZGLCFMGEQYZHH-UHFFFAOYSA-N
XLogP17.28
TPSA38.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds21
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001086.56
LogP ≤ 517.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [4-[1-[4-(diethylamino)phenyl]-6,6-bis(4-methylphenyl)hexa-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium;diethyl-[4-[6-[4-(hydroxymethyl)phenyl]-1-(4-methoxyphenyl)-6-(4-methylphenyl)hexa-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium with MolForge

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Related Compounds

diethyl-[4-[1-(4-methoxyphenyl)-5,5-bis(4-methylphenyl)penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium
CID 58427612
[4-[(2E)-5-[4-(diethylamino)phenyl]-1,5-bis(4-methoxyphenyl)penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium;trifluoromethanesulfonate
CID 87545980
[4-[1,5-bis[4-(diethylamino)phenyl]-5-[4-[ethyl(propyl)amino]phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-ethyl-propylazanium
CID 89097995
bis([4-[bis[4-(diethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium) dichloride
CID 160747743
dibutyl-[4-[(2E,4Z)-5-[4-(dibutylamino)phenyl]-1,5-bis[4-(N-(4-methoxyphenyl)anilino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium
CID 21360375
[4-[5-[4-(diethylamino)cyclohexyl]-1,5-bis[4-(diethylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium
CID 59910302
[4-[[4-(diethylamino)phenyl]-(4-pentan-3-ylphenyl)methylidene]cyclohexa-2,5-dien-1-ylidene]-ethyl-[4-[2-(2-hydroxyethoxy)ethoxy]butyl]azanium;2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 159791758
N-ethyl-4-methoxy-N-[(4-methylphenyl)methyl]aniline
CID 138518716
[4-(N-[4-[1-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]-2-methyl-3-(4-methylphenyl)propyl]phenyl]-4-methylanilino)phenyl]methanol
CID 58133230
N,N-diethyl-4-[1,5,5-tris[4-(diethylamino)phenyl]penta-2,4-dienyl]aniline
CID 54225572
4-[(2E)-5,5-bis[4-(diethylamino)phenyl]-1-(4-iminocyclohexa-2,5-dien-1-ylidene)penta-2,4-dienyl]-N,N-diethylaniline
CID 88906596
(4-methoxyphenyl)methanol
CID 7738

Frequently Asked Questions

What is the IUPAC name of [4-[1-[4-(diethylamino)phenyl]-6,6-bis(4-methylphenyl)hexa-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium;diethyl-[4-[6-[4-(hydroxymethyl)phenyl]-1-(4-methoxyphenyl)-6-(4-methylphenyl)hexa-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium?
The IUPAC name of [4-[1-[4-(diethylamino)phenyl]-6,6-bis(4-methylphenyl)hexa-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium;diethyl-[4-[6-[4-(hydroxymethyl)phenyl]-1-(4-methoxyphenyl)-6-(4-methylphenyl)hexa-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium (CID 123493163) is [4-[1-[4-(diethylamino)phenyl]-6,6-bis(4-methylphenyl)hexa-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium;diethyl-[4-[6-[4-(hydroxymethyl)phenyl]-1-(4-methoxyphenyl)-6-(4-methylphenyl)hexa-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium.
What is the SMILES notation for [4-[1-[4-(diethylamino)phenyl]-6,6-bis(4-methylphenyl)hexa-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium;diethyl-[4-[6-[4-(hydroxymethyl)phenyl]-1-(4-methoxyphenyl)-6-(4-methylphenyl)hexa-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium?
The canonical SMILES for [4-[1-[4-(diethylamino)phenyl]-6,6-bis(4-methylphenyl)hexa-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium;diethyl-[4-[6-[4-(hydroxymethyl)phenyl]-1-(4-methoxyphenyl)-6-(4-methylphenyl)hexa-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium is CCN(CC)c1ccc(C(C=CC=CC(c2ccc(C)cc2)c2ccc(C)cc2)=C2C=CC(=[N+](CC)CC)C=C2)cc1.CC[N+](CC)=C1C=CC(=C(C=CC=CC(c2ccc(C)cc2)c2ccc(CO)cc2)c2ccc(OC)cc2)C=C1.
What is the InChIKey of [4-[1-[4-(diethylamino)phenyl]-6,6-bis(4-methylphenyl)hexa-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium;diethyl-[4-[6-[4-(hydroxymethyl)phenyl]-1-(4-methoxyphenyl)-6-(4-methylphenyl)hexa-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium?
The InChIKey is RZGLCFMGEQYZHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H47N2.C37H40NO2/c1-7-41(8-2)37-27-23-35(24-28-37)40(36-25-29-38(30-26-36)42(9-3)10-4)14-12-11-13-39(33-19-15-31(5)16-20-33)34-21-17-32(6)18-22-34;1-5-38(6-2)34-23-19-32(20-24-34)37(33-21-25-35(40-4)26-22-33)10-8-7-9-36(30-15-11-28(3)12-16-30)31-17-13-29(27-39)14-18-31/h11-30,39H,7-10H2,1-6H3;7-26,36,39H,5-6,27H2,1-4H3/q2*+1.
What are the key properties of [4-[1-[4-(diethylamino)phenyl]-6,6-bis(4-methylphenyl)hexa-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium;diethyl-[4-[6-[4-(hydroxymethyl)phenyl]-1-(4-methoxyphenyl)-6-(4-methylphenyl)hexa-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium?
[4-[1-[4-(diethylamino)phenyl]-6,6-bis(4-methylphenyl)hexa-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium;diethyl-[4-[6-[4-(hydroxymethyl)phenyl]-1-(4-methoxyphenyl)-6-(4-methylphenyl)hexa-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium has a molecular weight of 1086.56 g/mol, XLogP of 17.28, 21 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[4-(diethylamino)phenyl]-6,6-bis(4-methylphenyl)hexa-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium;diethyl-[4-[6-[4-(hydroxymethyl)phenyl]-1-(4-methoxyphenyl)-6-(4-methylphenyl)hexa-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium is sourced from PubChem (CID 123493163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).