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

C29H26BBr2F4NO3 — CID 155517304

IUPAC[4-[(2E)-2-[4,6-bis(4-bromophenyl)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(c3ccc(Br)cc3)C=C(c3ccc(Br)cc3)O2)C=C1
InChIInChI=1S/C29H26Br2NO3.BF4/c30-25-8-4-22(5-9-25)24-19-28(35-29(20-24)23-6-10-26(31)11-7-23)14-3-21-1-12-27(13-2-21)32(15-17-33)16-18-34;2-1(3,4)5/h1-14,19-20,33-34H,15-18H2;/q+1;-1/b28-14+;
InChIKeyVWFILRKFXDNIJB-KVQMOARXSA-N
MW683.14 g/mol
LogP7.34
Rot. Bonds7

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

[4-[(2E)-2-[4,6-bis(4-bromophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-bis(2-hydroxyethyl)azanium tetrafluoroborate (PubChem CID 155517304) has the molecular formula C29H26BBr2F4NO3 and a molecular weight of 683.14 g/mol. Its IUPAC name is [4-[(2E)-2-[4,6-bis(4-bromophenyl)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(4-bromophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-bis(2-hydroxyethyl)azanium tetrafluoroborate
PubChem CID155517304
Molecular FormulaC29H26BBr2F4NO3
Molecular Weight683.14 g/mol
Exact Mass681.03
IUPAC Name[4-[(2E)-2-[4,6-bis(4-bromophenyl)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(c3ccc(Br)cc3)C=C(c3ccc(Br)cc3)O2)C=C1
InChIInChI=1S/C29H26Br2NO3.BF4/c30-25-8-4-22(5-9-25)24-19-28(35-29(20-24)23-6-10-26(31)11-7-23)14-3-21-1-12-27(13-2-21)32(15-17-33)16-18-34;2-1(3,4)5/h1-14,19-20,33-34H,15-18H2;/q+1;-1/b28-14+;
InChIKeyVWFILRKFXDNIJB-KVQMOARXSA-N
XLogP7.34
TPSA52.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.14
LogP ≤ 57.34
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(4-bromophenyl)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(4-bromophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-bis(2-hydroxyethyl)azanium tetrafluoroborate (CID 155517304) is [4-[(2E)-2-[4,6-bis(4-bromophenyl)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(4-bromophenyl)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(4-bromophenyl)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(c3ccc(Br)cc3)C=C(c3ccc(Br)cc3)O2)C=C1.
What is the InChIKey of [4-[(2E)-2-[4,6-bis(4-bromophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-bis(2-hydroxyethyl)azanium tetrafluoroborate?
The InChIKey is VWFILRKFXDNIJB-KVQMOARXSA-N. The full InChI is InChI=1S/C29H26Br2NO3.BF4/c30-25-8-4-22(5-9-25)24-19-28(35-29(20-24)23-6-10-26(31)11-7-23)14-3-21-1-12-27(13-2-21)32(15-17-33)16-18-34;2-1(3,4)5/h1-14,19-20,33-34H,15-18H2;/q+1;-1/b28-14+;.
What are the key properties of [4-[(2E)-2-[4,6-bis(4-bromophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-bis(2-hydroxyethyl)azanium tetrafluoroborate?
[4-[(2E)-2-[4,6-bis(4-bromophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-bis(2-hydroxyethyl)azanium tetrafluoroborate has a molecular weight of 683.14 g/mol, XLogP of 7.34, 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(4-bromophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]-bis(2-hydroxyethyl)azanium tetrafluoroborate is sourced from PubChem (CID 155517304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).