[4-[(2E)-5-[4-(diethylamino)phenyl]-1,5-bis(4-methoxyphenyl)penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium;trifluoromethanesulfonate

C40H45F3N2O5S — CID 87545980

IUPAC[4-[(2E)-5-[4-(diethylamino)phenyl]-1,5-bis(4-methoxyphenyl)penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium;trifluoromethanesulfonate
SMILESCCN(CC)c1ccc(C(=C/C=C/C(=C2C=CC(=[N+](CC)CC)C=C2)c2ccc(OC)cc2)c2ccc(OC)cc2)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C39H45N2O2.CHF3O3S/c1-7-40(8-2)34-22-14-30(15-23-34)38(32-18-26-36(42-5)27-19-32)12-11-13-39(33-20-28-37(43-6)29-21-33)31-16-24-35(25-17-31)41(9-3)10-4;2-1(3,4)8(5,6)7/h11-29H,7-10H2,1-6H3;(H,5,6,7)/q+1;/p-1
InChIKeyROHUZVWGVXEZFY-UHFFFAOYSA-M
MW722.87 g/mol
LogP8.66
Rot. Bonds12

About [4-[(2E)-5-[4-(diethylamino)phenyl]-1,5-bis(4-methoxyphenyl)penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium;trifluoromethanesulfonate

[4-[(2E)-5-[4-(diethylamino)phenyl]-1,5-bis(4-methoxyphenyl)penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium;trifluoromethanesulfonate (PubChem CID 87545980) has the molecular formula C40H45F3N2O5S and a molecular weight of 722.87 g/mol. Its IUPAC name is [4-[(2E)-5-[4-(diethylamino)phenyl]-1,5-bis(4-methoxyphenyl)penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium;trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[(2E)-5-[4-(diethylamino)phenyl]-1,5-bis(4-methoxyphenyl)penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium;trifluoromethanesulfonate
PubChem CID87545980
Molecular FormulaC40H45F3N2O5S
Molecular Weight722.87 g/mol
Exact Mass722.30
IUPAC Name[4-[(2E)-5-[4-(diethylamino)phenyl]-1,5-bis(4-methoxyphenyl)penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium;trifluoromethanesulfonate
SMILESCCN(CC)c1ccc(C(=C/C=C/C(=C2C=CC(=[N+](CC)CC)C=C2)c2ccc(OC)cc2)c2ccc(OC)cc2)cc1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C39H45N2O2.CHF3O3S/c1-7-40(8-2)34-22-14-30(15-23-34)38(32-18-26-36(42-5)27-19-32)12-11-13-39(33-20-28-37(43-6)29-21-33)31-16-24-35(25-17-31)41(9-3)10-4;2-1(3,4)8(5,6)7/h11-29H,7-10H2,1-6H3;(H,5,6,7)/q+1;/p-1
InChIKeyROHUZVWGVXEZFY-UHFFFAOYSA-M
XLogP8.66
TPSA81.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.87
LogP ≤ 58.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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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-[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
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-[(2E,4E)-5-(4-aminophenyl)-1,5-bis[4-(diethylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium
CID 87900673
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-[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
(1,4-dioxo-2,3-dihydrophthalazin-6-yl)-[4-[5-[4-[(1,4-dioxo-2,3-dihydrophthalazin-6-yl)-ethylamino]phenyl]-1,5-bis(4-methoxyphenyl)penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-ethylazanium
CID 91338276
[4-[5-[4-(diethylamino)cyclohexyl]-1,5-bis[4-(diethylamino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium
CID 59910302
bis([4-[bis[4-(diethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium) dichloride
CID 160747743
[4-[bis[4-(diethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium;carbanide;6-hydroxynaphthalene-2-sulfonate
CID 160717211
2-[[4-(diethylamino)phenyl]-(4-diethylazaniumylidenecyclohexa-2,5-dien-1-ylidene)methyl]-5-sulfobenzenesulfonate
CID 4294647
2-[4-(diethylamino)phenyl]-4-[4-[ethyl-[2-(4-methoxyphenoxy)ethyl]azaniumylidene]cyclohexa-2,5-dien-1-ylidene]-3-oxocyclobuten-1-olate
CID 154595527

Frequently Asked Questions

What is the IUPAC name of [4-[(2E)-5-[4-(diethylamino)phenyl]-1,5-bis(4-methoxyphenyl)penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium;trifluoromethanesulfonate?
The IUPAC name of [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) is [4-[(2E)-5-[4-(diethylamino)phenyl]-1,5-bis(4-methoxyphenyl)penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium;trifluoromethanesulfonate.
What is the SMILES notation for [4-[(2E)-5-[4-(diethylamino)phenyl]-1,5-bis(4-methoxyphenyl)penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium;trifluoromethanesulfonate?
The canonical SMILES for [4-[(2E)-5-[4-(diethylamino)phenyl]-1,5-bis(4-methoxyphenyl)penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium;trifluoromethanesulfonate is CCN(CC)c1ccc(C(=C/C=C/C(=C2C=CC(=[N+](CC)CC)C=C2)c2ccc(OC)cc2)c2ccc(OC)cc2)cc1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of [4-[(2E)-5-[4-(diethylamino)phenyl]-1,5-bis(4-methoxyphenyl)penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium;trifluoromethanesulfonate?
The InChIKey is ROHUZVWGVXEZFY-UHFFFAOYSA-M. The full InChI is InChI=1S/C39H45N2O2.CHF3O3S/c1-7-40(8-2)34-22-14-30(15-23-34)38(32-18-26-36(42-5)27-19-32)12-11-13-39(33-20-28-37(43-6)29-21-33)31-16-24-35(25-17-31)41(9-3)10-4;2-1(3,4)8(5,6)7/h11-29H,7-10H2,1-6H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of [4-[(2E)-5-[4-(diethylamino)phenyl]-1,5-bis(4-methoxyphenyl)penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium;trifluoromethanesulfonate?
[4-[(2E)-5-[4-(diethylamino)phenyl]-1,5-bis(4-methoxyphenyl)penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium;trifluoromethanesulfonate has a molecular weight of 722.87 g/mol, XLogP of 8.66, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2E)-5-[4-(diethylamino)phenyl]-1,5-bis(4-methoxyphenyl)penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]-diethylazanium;trifluoromethanesulfonate is sourced from PubChem (CID 87545980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).