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

C28H24BBr2F4NO2 — CID 155556341

IUPAC[4-[(2E)-2-[4,6-bis(4-bromophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-(2-hydroxyethyl)-methylazanium tetrafluoroborate
SMILESC[N+](CCO)=C1C=CC(=C/C=C2\C=C(c3ccc(Br)cc3)C=C(c3ccc(Br)cc3)O2)C=C1.F[B-](F)(F)F
InChIInChI=1S/C28H24Br2NO2.BF4/c1-31(16-17-32)26-13-2-20(3-14-26)4-15-27-18-23(21-5-9-24(29)10-6-21)19-28(33-27)22-7-11-25(30)12-8-22;2-1(3,4)5/h2-15,18-19,32H,16-17H2,1H3;/q+1;-1/b20-4-,27-15+,31-26+;
InChIKeyLUEWPKAVFLYAHC-GROKKGMSSA-N
MW653.12 g/mol
LogP7.98
Rot. Bonds5

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

[4-[(2E)-2-[4,6-bis(4-bromophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-(2-hydroxyethyl)-methylazanium tetrafluoroborate (PubChem CID 155556341) has the molecular formula C28H24BBr2F4NO2 and a molecular weight of 653.12 g/mol. Its IUPAC name is [4-[(2E)-2-[4,6-bis(4-bromophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-(2-hydroxyethyl)-methylazanium tetrafluoroborate.

Molecular Properties

Compound Name[4-[(2E)-2-[4,6-bis(4-bromophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-(2-hydroxyethyl)-methylazanium tetrafluoroborate
PubChem CID155556341
Molecular FormulaC28H24BBr2F4NO2
Molecular Weight653.12 g/mol
Exact Mass651.02
IUPAC Name[4-[(2E)-2-[4,6-bis(4-bromophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-(2-hydroxyethyl)-methylazanium tetrafluoroborate
SMILESC[N+](CCO)=C1C=CC(=C/C=C2\C=C(c3ccc(Br)cc3)C=C(c3ccc(Br)cc3)O2)C=C1.F[B-](F)(F)F
InChIInChI=1S/C28H24Br2NO2.BF4/c1-31(16-17-32)26-13-2-20(3-14-26)4-15-27-18-23(21-5-9-24(29)10-6-21)19-28(33-27)22-7-11-25(30)12-8-22;2-1(3,4)5/h2-15,18-19,32H,16-17H2,1H3;/q+1;-1/b20-4-,27-15+,31-26+;
InChIKeyLUEWPKAVFLYAHC-GROKKGMSSA-N
XLogP7.98
TPSA32.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.12
LogP ≤ 57.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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(4-bromophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-(2-hydroxyethyl)-methylazanium tetrafluoroborate?
The IUPAC name of [4-[(2E)-2-[4,6-bis(4-bromophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-(2-hydroxyethyl)-methylazanium tetrafluoroborate (CID 155556341) is [4-[(2E)-2-[4,6-bis(4-bromophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-(2-hydroxyethyl)-methylazanium tetrafluoroborate.
What is the SMILES notation for [4-[(2E)-2-[4,6-bis(4-bromophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-(2-hydroxyethyl)-methylazanium tetrafluoroborate?
The canonical SMILES for [4-[(2E)-2-[4,6-bis(4-bromophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-(2-hydroxyethyl)-methylazanium tetrafluoroborate is C[N+](CCO)=C1C=CC(=C/C=C2\C=C(c3ccc(Br)cc3)C=C(c3ccc(Br)cc3)O2)C=C1.F[B-](F)(F)F.
What is the InChIKey of [4-[(2E)-2-[4,6-bis(4-bromophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-(2-hydroxyethyl)-methylazanium tetrafluoroborate?
The InChIKey is LUEWPKAVFLYAHC-GROKKGMSSA-N. The full InChI is InChI=1S/C28H24Br2NO2.BF4/c1-31(16-17-32)26-13-2-20(3-14-26)4-15-27-18-23(21-5-9-24(29)10-6-21)19-28(33-27)22-7-11-25(30)12-8-22;2-1(3,4)5/h2-15,18-19,32H,16-17H2,1H3;/q+1;-1/b20-4-,27-15+,31-26+;.
What are the key properties of [4-[(2E)-2-[4,6-bis(4-bromophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-(2-hydroxyethyl)-methylazanium tetrafluoroborate?
[4-[(2E)-2-[4,6-bis(4-bromophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-(2-hydroxyethyl)-methylazanium tetrafluoroborate has a molecular weight of 653.12 g/mol, XLogP of 7.98, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2E)-2-[4,6-bis(4-bromophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-(2-hydroxyethyl)-methylazanium tetrafluoroborate is sourced from PubChem (CID 155556341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).