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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Related Compounds

CID 155512760
CID 155512760
CID 155524519
CID 155524519
CID 12278065
CID 12278065
CID 13710030
CID 13710030
CID 88010727
CID 88010727
CID 113003
CID 113003
CID 145238377
CID 145238377
CID 145341617
CID 145341617
CID 150327512
CID 150327512
CID 153605525
CID 153605525
CID 153605526
CID 153605526
CID 154594087
CID 154594087

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).