[7-tert-butyl-4-[(1E,3E)-4-[7-(diethylamino)-2,4-dioxochromen-3-yl]buta-1,3-dienyl]chromen-2-ylidene]-diethylazanium tetrafluoroborate

C34H41BF4N2O4 — CID 25029329

IUPAC[7-tert-butyl-4-[(1E,3E)-4-[7-(diethylamino)-2,4-dioxochromen-3-yl]buta-1,3-dienyl]chromen-2-ylidene]-diethylazanium tetrafluoroborate
SMILESCCN(CC)c1ccc2c(c1)OC(=O)C(/C=C/C=C/c1cc(=[N+](CC)CC)oc3cc(C(C)(C)C)ccc13)C2=O.F[B-](F)(F)F
InChIInChI=1S/C34H41N2O4.BF4/c1-8-35(9-2)25-17-19-27-30(22-25)40-33(38)28(32(27)37)15-13-12-14-23-20-31(36(10-3)11-4)39-29-21-24(34(5,6)7)16-18-26(23)29;2-1(3,4)5/h12-22,28H,8-11H2,1-7H3;/q+1;-1/b14-12+,15-13+;
InChIKeyCSKRKMIKOMWCJK-ZUADHLFUSA-N
MW628.52 g/mol
LogP7.68
Rot. Bonds8

About [7-tert-butyl-4-[(1E,3E)-4-[7-(diethylamino)-2,4-dioxochromen-3-yl]buta-1,3-dienyl]chromen-2-ylidene]-diethylazanium tetrafluoroborate

[7-tert-butyl-4-[(1E,3E)-4-[7-(diethylamino)-2,4-dioxochromen-3-yl]buta-1,3-dienyl]chromen-2-ylidene]-diethylazanium tetrafluoroborate (PubChem CID 25029329) has the molecular formula C34H41BF4N2O4 and a molecular weight of 628.52 g/mol. Its IUPAC name is [7-tert-butyl-4-[(1E,3E)-4-[7-(diethylamino)-2,4-dioxochromen-3-yl]buta-1,3-dienyl]chromen-2-ylidene]-diethylazanium tetrafluoroborate.

Molecular Properties

Compound Name[7-tert-butyl-4-[(1E,3E)-4-[7-(diethylamino)-2,4-dioxochromen-3-yl]buta-1,3-dienyl]chromen-2-ylidene]-diethylazanium tetrafluoroborate
PubChem CID25029329
Molecular FormulaC34H41BF4N2O4
Molecular Weight628.52 g/mol
Exact Mass628.31
IUPAC Name[7-tert-butyl-4-[(1E,3E)-4-[7-(diethylamino)-2,4-dioxochromen-3-yl]buta-1,3-dienyl]chromen-2-ylidene]-diethylazanium tetrafluoroborate
SMILESCCN(CC)c1ccc2c(c1)OC(=O)C(/C=C/C=C/c1cc(=[N+](CC)CC)oc3cc(C(C)(C)C)ccc13)C2=O.F[B-](F)(F)F
InChIInChI=1S/C34H41N2O4.BF4/c1-8-35(9-2)25-17-19-27-30(22-25)40-33(38)28(32(27)37)15-13-12-14-23-20-31(36(10-3)11-4)39-29-21-24(34(5,6)7)16-18-26(23)29;2-1(3,4)5/h12-22,28H,8-11H2,1-7H3;/q+1;-1/b14-12+,15-13+;
InChIKeyCSKRKMIKOMWCJK-ZUADHLFUSA-N
XLogP7.68
TPSA62.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.52
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[2-tert-butyl-4-[(1E,3E)-4-[7-(dihexylamino)-2,4-dioxochromen-3-yl]buta-1,3-dienyl]chromen-7-ylidene]-bis(3-sulfopropyl)azanium
CID 25017403
sodium 3-[[2-tert-butyl-4-[(1E,3E)-4-[8-(dihexylamino)-2,4,5-trioxopyrano[3,2-c]chromen-3-yl]buta-1,3-dienyl]chromen-7-ylidene]-(3-sulfonatopropyl)azaniumyl]propane-1-sulfonate
CID 25017400
[6-(diethylamino)-9-methylxanthen-3-ylidene]-diethylazanium
CID 86051814
[6-(diethylamino)-9-(2-formyloxyphenyl)xanthen-3-ylidene]-diethylazanium
CID 145186892
3-bromo-4-chloro-7-(diethylamino)chromen-2-one
CID 648878
6,16-bis(diethylamino)-9,19-dioxapentacyclo[10.8.0.02,11.03,8.013,18]icosa-1(12),2(11),3(8),4,6,13(18),14,16-octaene-10,20-dione
CID 142217669
3-(diethylamino)benzo[c][1]benzoxepine-6,11-dione
CID 10085865
4-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]benzene-1,3-disulfonate;hydron
CID 154730799
4-tert-butyl-N,N-diethylaniline
CID 10632068
[6-(diethylamino)-9-(2,3,4,5,6-pentafluorophenyl)xanthen-3-ylidene]-dimethylazanium
CID 89232577
7-(diethylamino)-4-ethylchromene-2-thione
CID 162436645
4-[3-(diethylamino)-6-diethylazaniumylidenexanthen-9-yl]-3-(4-methylpiperazin-1-yl)sulfonylbenzenesulfonate
CID 58729531

Frequently Asked Questions

What is the IUPAC name of [7-tert-butyl-4-[(1E,3E)-4-[7-(diethylamino)-2,4-dioxochromen-3-yl]buta-1,3-dienyl]chromen-2-ylidene]-diethylazanium tetrafluoroborate?
The IUPAC name of [7-tert-butyl-4-[(1E,3E)-4-[7-(diethylamino)-2,4-dioxochromen-3-yl]buta-1,3-dienyl]chromen-2-ylidene]-diethylazanium tetrafluoroborate (CID 25029329) is [7-tert-butyl-4-[(1E,3E)-4-[7-(diethylamino)-2,4-dioxochromen-3-yl]buta-1,3-dienyl]chromen-2-ylidene]-diethylazanium tetrafluoroborate.
What is the SMILES notation for [7-tert-butyl-4-[(1E,3E)-4-[7-(diethylamino)-2,4-dioxochromen-3-yl]buta-1,3-dienyl]chromen-2-ylidene]-diethylazanium tetrafluoroborate?
The canonical SMILES for [7-tert-butyl-4-[(1E,3E)-4-[7-(diethylamino)-2,4-dioxochromen-3-yl]buta-1,3-dienyl]chromen-2-ylidene]-diethylazanium tetrafluoroborate is CCN(CC)c1ccc2c(c1)OC(=O)C(/C=C/C=C/c1cc(=[N+](CC)CC)oc3cc(C(C)(C)C)ccc13)C2=O.F[B-](F)(F)F.
What is the InChIKey of [7-tert-butyl-4-[(1E,3E)-4-[7-(diethylamino)-2,4-dioxochromen-3-yl]buta-1,3-dienyl]chromen-2-ylidene]-diethylazanium tetrafluoroborate?
The InChIKey is CSKRKMIKOMWCJK-ZUADHLFUSA-N. The full InChI is InChI=1S/C34H41N2O4.BF4/c1-8-35(9-2)25-17-19-27-30(22-25)40-33(38)28(32(27)37)15-13-12-14-23-20-31(36(10-3)11-4)39-29-21-24(34(5,6)7)16-18-26(23)29;2-1(3,4)5/h12-22,28H,8-11H2,1-7H3;/q+1;-1/b14-12+,15-13+;.
What are the key properties of [7-tert-butyl-4-[(1E,3E)-4-[7-(diethylamino)-2,4-dioxochromen-3-yl]buta-1,3-dienyl]chromen-2-ylidene]-diethylazanium tetrafluoroborate?
[7-tert-butyl-4-[(1E,3E)-4-[7-(diethylamino)-2,4-dioxochromen-3-yl]buta-1,3-dienyl]chromen-2-ylidene]-diethylazanium tetrafluoroborate has a molecular weight of 628.52 g/mol, XLogP of 7.68, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-tert-butyl-4-[(1E,3E)-4-[7-(diethylamino)-2,4-dioxochromen-3-yl]buta-1,3-dienyl]chromen-2-ylidene]-diethylazanium tetrafluoroborate is sourced from PubChem (CID 25029329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).