[4-[(2E)-2-[4,6-bis(3-fluorophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-bis(2-hydroxyethyl)azanium tetrafluoroborate

C29H26BF6NO3 — CID 155524519

IUPAC[4-[(2E)-2-[4,6-bis(3-fluorophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-bis(2-hydroxyethyl)azanium tetrafluoroborate
SMILESF[B-](F)(F)F.OCC[N+](CCO)=C1C=CC(=C/C=C2\C=C(c3cccc(F)c3)C=C(c3cccc(F)c3)O2)C=C1
InChIInChI=1S/C29H26F2NO3.BF4/c30-25-5-1-3-22(17-25)24-19-28(35-29(20-24)23-4-2-6-26(31)18-23)12-9-21-7-10-27(11-8-21)32(13-15-33)14-16-34;2-1(3,4)5/h1-12,17-20,33-34H,13-16H2;/q+1;-1/b28-12+;
InChIKeyUXZVHCTWJYZUNM-ZAJJSZMNSA-N
MW561.33 g/mol
LogP6.09
Rot. Bonds7

About [4-[(2E)-2-[4,6-bis(3-fluorophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-bis(2-hydroxyethyl)azanium tetrafluoroborate

[4-[(2E)-2-[4,6-bis(3-fluorophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-bis(2-hydroxyethyl)azanium tetrafluoroborate (PubChem CID 155524519) has the molecular formula C29H26BF6NO3 and a molecular weight of 561.33 g/mol. Its IUPAC name is [4-[(2E)-2-[4,6-bis(3-fluorophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-bis(2-hydroxyethyl)azanium tetrafluoroborate.

Molecular Properties

Compound Name[4-[(2E)-2-[4,6-bis(3-fluorophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-bis(2-hydroxyethyl)azanium tetrafluoroborate
PubChem CID155524519
Molecular FormulaC29H26BF6NO3
Molecular Weight561.33 g/mol
Exact Mass561.19
IUPAC Name[4-[(2E)-2-[4,6-bis(3-fluorophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-bis(2-hydroxyethyl)azanium tetrafluoroborate
SMILESF[B-](F)(F)F.OCC[N+](CCO)=C1C=CC(=C/C=C2\C=C(c3cccc(F)c3)C=C(c3cccc(F)c3)O2)C=C1
InChIInChI=1S/C29H26F2NO3.BF4/c30-25-5-1-3-22(17-25)24-19-28(35-29(20-24)23-4-2-6-26(31)18-23)12-9-21-7-10-27(11-8-21)32(13-15-33)14-16-34;2-1(3,4)5/h1-12,17-20,33-34H,13-16H2;/q+1;-1/b28-12+;
InChIKeyUXZVHCTWJYZUNM-ZAJJSZMNSA-N
XLogP6.09
TPSA52.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.33
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(2E)-2-[4,6-bis(3-fluorophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-bis(2-hydroxyethyl)azanium tetrafluoroborate?
The IUPAC name of [4-[(2E)-2-[4,6-bis(3-fluorophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-bis(2-hydroxyethyl)azanium tetrafluoroborate (CID 155524519) is [4-[(2E)-2-[4,6-bis(3-fluorophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-bis(2-hydroxyethyl)azanium tetrafluoroborate.
What is the SMILES notation for [4-[(2E)-2-[4,6-bis(3-fluorophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-bis(2-hydroxyethyl)azanium tetrafluoroborate?
The canonical SMILES for [4-[(2E)-2-[4,6-bis(3-fluorophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-bis(2-hydroxyethyl)azanium tetrafluoroborate is F[B-](F)(F)F.OCC[N+](CCO)=C1C=CC(=C/C=C2\C=C(c3cccc(F)c3)C=C(c3cccc(F)c3)O2)C=C1.
What is the InChIKey of [4-[(2E)-2-[4,6-bis(3-fluorophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-bis(2-hydroxyethyl)azanium tetrafluoroborate?
The InChIKey is UXZVHCTWJYZUNM-ZAJJSZMNSA-N. The full InChI is InChI=1S/C29H26F2NO3.BF4/c30-25-5-1-3-22(17-25)24-19-28(35-29(20-24)23-4-2-6-26(31)18-23)12-9-21-7-10-27(11-8-21)32(13-15-33)14-16-34;2-1(3,4)5/h1-12,17-20,33-34H,13-16H2;/q+1;-1/b28-12+;.
What are the key properties of [4-[(2E)-2-[4,6-bis(3-fluorophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-bis(2-hydroxyethyl)azanium tetrafluoroborate?
[4-[(2E)-2-[4,6-bis(3-fluorophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-bis(2-hydroxyethyl)azanium tetrafluoroborate has a molecular weight of 561.33 g/mol, XLogP of 6.09, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2E)-2-[4,6-bis(3-fluorophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-bis(2-hydroxyethyl)azanium tetrafluoroborate is sourced from PubChem (CID 155524519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).