1-[4-[4-[(2E)-2-[4,6-bis(4-fluorophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]piperazin-4-ium-1-yl]ethanone tetrafluoroborate

C31H27BF6N2O2 — CID 155513483

IUPAC1-[4-[4-[(2E)-2-[4,6-bis(4-fluorophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]piperazin-4-ium-1-yl]ethanone tetrafluoroborate
SMILESCC(=O)N1CC[N+](=C2C=CC(=C/C=C3\C=C(c4ccc(F)cc4)C=C(c4ccc(F)cc4)O3)C=C2)CC1.F[B-](F)(F)F
InChIInChI=1S/C31H27F2N2O2.BF4/c1-22(36)34-16-18-35(19-17-34)29-13-2-23(3-14-29)4-15-30-20-26(24-5-9-27(32)10-6-24)21-31(37-30)25-7-11-28(33)12-8-25;2-1(3,4)5/h2-15,20-21H,16-19H2,1H3;/q+1;-1/b30-15+;
InChIKeyANWMVOOYDHWDNX-FEQJUTTQSA-N
MW584.37 g/mol
LogP6.97
Rot. Bonds3

About 1-[4-[4-[(2E)-2-[4,6-bis(4-fluorophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]piperazin-4-ium-1-yl]ethanone tetrafluoroborate

1-[4-[4-[(2E)-2-[4,6-bis(4-fluorophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]piperazin-4-ium-1-yl]ethanone tetrafluoroborate (PubChem CID 155513483) has the molecular formula C31H27BF6N2O2 and a molecular weight of 584.37 g/mol. Its IUPAC name is 1-[4-[4-[(2E)-2-[4,6-bis(4-fluorophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]piperazin-4-ium-1-yl]ethanone tetrafluoroborate.

Molecular Properties

Compound Name1-[4-[4-[(2E)-2-[4,6-bis(4-fluorophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]piperazin-4-ium-1-yl]ethanone tetrafluoroborate
PubChem CID155513483
Molecular FormulaC31H27BF6N2O2
Molecular Weight584.37 g/mol
Exact Mass584.21
IUPAC Name1-[4-[4-[(2E)-2-[4,6-bis(4-fluorophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]piperazin-4-ium-1-yl]ethanone tetrafluoroborate
SMILESCC(=O)N1CC[N+](=C2C=CC(=C/C=C3\C=C(c4ccc(F)cc4)C=C(c4ccc(F)cc4)O3)C=C2)CC1.F[B-](F)(F)F
InChIInChI=1S/C31H27F2N2O2.BF4/c1-22(36)34-16-18-35(19-17-34)29-13-2-23(3-14-29)4-15-30-20-26(24-5-9-27(32)10-6-24)21-31(37-30)25-7-11-28(33)12-8-25;2-1(3,4)5/h2-15,20-21H,16-19H2,1H3;/q+1;-1/b30-15+;
InChIKeyANWMVOOYDHWDNX-FEQJUTTQSA-N
XLogP6.97
TPSA32.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.37
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[4-[4-[(2E)-2-[4,6-bis(4-fluorophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]piperazin-4-ium-1-yl]ethanone tetrafluoroborate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[(2E)-2-[4,6-bis(4-fluorophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]piperazin-4-ium-1-yl]ethanone tetrafluoroborate?
The IUPAC name of 1-[4-[4-[(2E)-2-[4,6-bis(4-fluorophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]piperazin-4-ium-1-yl]ethanone tetrafluoroborate (CID 155513483) is 1-[4-[4-[(2E)-2-[4,6-bis(4-fluorophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]piperazin-4-ium-1-yl]ethanone tetrafluoroborate.
What is the SMILES notation for 1-[4-[4-[(2E)-2-[4,6-bis(4-fluorophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]piperazin-4-ium-1-yl]ethanone tetrafluoroborate?
The canonical SMILES for 1-[4-[4-[(2E)-2-[4,6-bis(4-fluorophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]piperazin-4-ium-1-yl]ethanone tetrafluoroborate is CC(=O)N1CC[N+](=C2C=CC(=C/C=C3\C=C(c4ccc(F)cc4)C=C(c4ccc(F)cc4)O3)C=C2)CC1.F[B-](F)(F)F.
What is the InChIKey of 1-[4-[4-[(2E)-2-[4,6-bis(4-fluorophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]piperazin-4-ium-1-yl]ethanone tetrafluoroborate?
The InChIKey is ANWMVOOYDHWDNX-FEQJUTTQSA-N. The full InChI is InChI=1S/C31H27F2N2O2.BF4/c1-22(36)34-16-18-35(19-17-34)29-13-2-23(3-14-29)4-15-30-20-26(24-5-9-27(32)10-6-24)21-31(37-30)25-7-11-28(33)12-8-25;2-1(3,4)5/h2-15,20-21H,16-19H2,1H3;/q+1;-1/b30-15+;.
What are the key properties of 1-[4-[4-[(2E)-2-[4,6-bis(4-fluorophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]piperazin-4-ium-1-yl]ethanone tetrafluoroborate?
1-[4-[4-[(2E)-2-[4,6-bis(4-fluorophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]piperazin-4-ium-1-yl]ethanone tetrafluoroborate has a molecular weight of 584.37 g/mol, XLogP of 6.97, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[(2E)-2-[4,6-bis(4-fluorophenyl)pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]piperazin-4-ium-1-yl]ethanone tetrafluoroborate is sourced from PubChem (CID 155513483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).