dimethyl-[4-[2-[6-(4-methylphenyl)-4-[4-(trifluoromethyl)phenyl]pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]azanium tetrafluoroborate

C29H25BF7NO — CID 158845351

IUPACdimethyl-[4-[2-[6-(4-methylphenyl)-4-[4-(trifluoromethyl)phenyl]pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]azanium tetrafluoroborate
SMILESCc1ccc(C2=CC(c3ccc(C(F)(F)F)cc3)=CC(=CC=C3C=CC(=[N+](C)C)C=C3)O2)cc1.F[B-](F)(F)F
InChIInChI=1S/C29H25F3NO.BF4/c1-20-4-9-23(10-5-20)28-19-24(22-11-13-25(14-12-22)29(30,31)32)18-27(34-28)17-8-21-6-15-26(16-7-21)33(2)3;2-1(3,4)5/h4-19H,1-3H3;/q+1;-1
InChIKeyIYTKCBNBVFJOOW-UHFFFAOYSA-N
MW547.32 g/mol
LogP8.42
Rot. Bonds3

About dimethyl-[4-[2-[6-(4-methylphenyl)-4-[4-(trifluoromethyl)phenyl]pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]azanium tetrafluoroborate

dimethyl-[4-[2-[6-(4-methylphenyl)-4-[4-(trifluoromethyl)phenyl]pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]azanium tetrafluoroborate (PubChem CID 158845351) has the molecular formula C29H25BF7NO and a molecular weight of 547.32 g/mol. Its IUPAC name is dimethyl-[4-[2-[6-(4-methylphenyl)-4-[4-(trifluoromethyl)phenyl]pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]azanium tetrafluoroborate.

Molecular Properties

Compound Namedimethyl-[4-[2-[6-(4-methylphenyl)-4-[4-(trifluoromethyl)phenyl]pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]azanium tetrafluoroborate
PubChem CID158845351
Molecular FormulaC29H25BF7NO
Molecular Weight547.32 g/mol
Exact Mass547.19
IUPAC Namedimethyl-[4-[2-[6-(4-methylphenyl)-4-[4-(trifluoromethyl)phenyl]pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]azanium tetrafluoroborate
SMILESCc1ccc(C2=CC(c3ccc(C(F)(F)F)cc3)=CC(=CC=C3C=CC(=[N+](C)C)C=C3)O2)cc1.F[B-](F)(F)F
InChIInChI=1S/C29H25F3NO.BF4/c1-20-4-9-23(10-5-20)28-19-24(22-11-13-25(14-12-22)29(30,31)32)18-27(34-28)17-8-21-6-15-26(16-7-21)33(2)3;2-1(3,4)5/h4-19H,1-3H3;/q+1;-1
InChIKeyIYTKCBNBVFJOOW-UHFFFAOYSA-N
XLogP8.42
TPSA12.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.32
LogP ≤ 58.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 dimethyl-[4-[2-[6-(4-methylphenyl)-4-[4-(trifluoromethyl)phenyl]pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]azanium tetrafluoroborate?
The IUPAC name of dimethyl-[4-[2-[6-(4-methylphenyl)-4-[4-(trifluoromethyl)phenyl]pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]azanium tetrafluoroborate (CID 158845351) is dimethyl-[4-[2-[6-(4-methylphenyl)-4-[4-(trifluoromethyl)phenyl]pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]azanium tetrafluoroborate.
What is the SMILES notation for dimethyl-[4-[2-[6-(4-methylphenyl)-4-[4-(trifluoromethyl)phenyl]pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]azanium tetrafluoroborate?
The canonical SMILES for dimethyl-[4-[2-[6-(4-methylphenyl)-4-[4-(trifluoromethyl)phenyl]pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]azanium tetrafluoroborate is Cc1ccc(C2=CC(c3ccc(C(F)(F)F)cc3)=CC(=CC=C3C=CC(=[N+](C)C)C=C3)O2)cc1.F[B-](F)(F)F.
What is the InChIKey of dimethyl-[4-[2-[6-(4-methylphenyl)-4-[4-(trifluoromethyl)phenyl]pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]azanium tetrafluoroborate?
The InChIKey is IYTKCBNBVFJOOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25F3NO.BF4/c1-20-4-9-23(10-5-20)28-19-24(22-11-13-25(14-12-22)29(30,31)32)18-27(34-28)17-8-21-6-15-26(16-7-21)33(2)3;2-1(3,4)5/h4-19H,1-3H3;/q+1;-1.
What are the key properties of dimethyl-[4-[2-[6-(4-methylphenyl)-4-[4-(trifluoromethyl)phenyl]pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]azanium tetrafluoroborate?
dimethyl-[4-[2-[6-(4-methylphenyl)-4-[4-(trifluoromethyl)phenyl]pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]azanium tetrafluoroborate has a molecular weight of 547.32 g/mol, XLogP of 8.42, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[4-[2-[6-(4-methylphenyl)-4-[4-(trifluoromethyl)phenyl]pyran-2-ylidene]ethylidene]cyclohexa-2,5-dien-1-ylidene]azanium tetrafluoroborate is sourced from PubChem (CID 158845351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).