1-methyl-3-phenylbenzo[f]chromen-4-ium tetrafluoroborate

C20H15BF4O — CID 153489891

IUPAC1-methyl-3-phenylbenzo[f]chromen-4-ium tetrafluoroborate
SMILESCc1cc(-c2ccccc2)[o+]c2ccc3ccccc3c12.F[B-](F)(F)F
InChIInChI=1S/C20H15O.BF4/c1-14-13-19(16-8-3-2-4-9-16)21-18-12-11-15-7-5-6-10-17(15)20(14)18;2-1(3,4)5/h2-13H,1H3;/q+1;-1
InChIKeyBQPOLMFCXAQOTJ-UHFFFAOYSA-N
MW358.14 g/mol
LogP7.14
Rot. Bonds1

About 1-methyl-3-phenylbenzo[f]chromen-4-ium tetrafluoroborate

1-methyl-3-phenylbenzo[f]chromen-4-ium tetrafluoroborate (PubChem CID 153489891) has the molecular formula C20H15BF4O and a molecular weight of 358.14 g/mol. Its IUPAC name is 1-methyl-3-phenylbenzo[f]chromen-4-ium tetrafluoroborate.

Molecular Properties

Compound Name1-methyl-3-phenylbenzo[f]chromen-4-ium tetrafluoroborate
PubChem CID153489891
Molecular FormulaC20H15BF4O
Molecular Weight358.14 g/mol
Exact Mass358.12
IUPAC Name1-methyl-3-phenylbenzo[f]chromen-4-ium tetrafluoroborate
SMILESCc1cc(-c2ccccc2)[o+]c2ccc3ccccc3c12.F[B-](F)(F)F
InChIInChI=1S/C20H15O.BF4/c1-14-13-19(16-8-3-2-4-9-16)21-18-12-11-15-7-5-6-10-17(15)20(14)18;2-1(3,4)5/h2-13H,1H3;/q+1;-1
InChIKeyBQPOLMFCXAQOTJ-UHFFFAOYSA-N
XLogP7.14
TPSA11.30 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.14
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

4-methyl-2-phenylbenzo[h]chromen-1-ium
CID 142492639
2-(4-methylphenyl)chromenylium
CID 3826710
4-tert-butyl-2-phenylbenzo[h]chromen-1-ium
CID 142492624
1-(2-methylphenyl)-2-phenylnaphthalene
CID 101418577
1,1'-biphenyl;1,4-diphenylbenzene;ethane;naphthalene;phenanthrene
CID 158841778
2-phenylchromenylium
CID 159562545
phenanthrene;toluene
CID 158347700
2,4-diphenylbenzo[g]chromen-1-ium
CID 134912167
5,10-diphenylpentacyclo[12.8.0.02,7.08,13.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaene
CID 134958577
anthracene;bis(1,1'-biphenyl);1,4-diphenylbenzene;ethane;naphthalene;phenanthrene;toluene
CID 161125240
1-methylbenzo[a]anthracene;5-methylchrysene;4-methylphenanthrene;1-methyl-2-phenylbenzene
CID 162099603
2-phenylchromenylium;hydrate
CID 172755683

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-phenylbenzo[f]chromen-4-ium tetrafluoroborate?
The IUPAC name of 1-methyl-3-phenylbenzo[f]chromen-4-ium tetrafluoroborate (CID 153489891) is 1-methyl-3-phenylbenzo[f]chromen-4-ium tetrafluoroborate.
What is the SMILES notation for 1-methyl-3-phenylbenzo[f]chromen-4-ium tetrafluoroborate?
The canonical SMILES for 1-methyl-3-phenylbenzo[f]chromen-4-ium tetrafluoroborate is Cc1cc(-c2ccccc2)[o+]c2ccc3ccccc3c12.F[B-](F)(F)F.
What is the InChIKey of 1-methyl-3-phenylbenzo[f]chromen-4-ium tetrafluoroborate?
The InChIKey is BQPOLMFCXAQOTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15O.BF4/c1-14-13-19(16-8-3-2-4-9-16)21-18-12-11-15-7-5-6-10-17(15)20(14)18;2-1(3,4)5/h2-13H,1H3;/q+1;-1.
What are the key properties of 1-methyl-3-phenylbenzo[f]chromen-4-ium tetrafluoroborate?
1-methyl-3-phenylbenzo[f]chromen-4-ium tetrafluoroborate has a molecular weight of 358.14 g/mol, XLogP of 7.14, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-phenylbenzo[f]chromen-4-ium tetrafluoroborate is sourced from PubChem (CID 153489891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).