(6-bromo-2-phenylchromen-4-ylidene)-(3-chloro-4-fluorophenyl)azanium tetrafluoroborate

C21H13BBrClF5NO — CID 20997881

IUPAC(6-bromo-2-phenylchromen-4-ylidene)-(3-chloro-4-fluorophenyl)azanium tetrafluoroborate
SMILESF[B-](F)(F)F.Fc1ccc(/[NH+]=c2\cc(-c3ccccc3)oc3ccc(Br)cc23)cc1Cl
InChIInChI=1S/C21H12BrClFNO.BF4/c22-14-6-9-20-16(10-14)19(25-15-7-8-18(24)17(23)11-15)12-21(26-20)13-4-2-1-3-5-13;2-1(3,4)5/h1-12H;/q;-1/p+1/b25-19+;
InChIKeyDVNHUGQVFWUYON-LUINMZRLSA-O
MW516.50 g/mol
LogP6.27
Rot. Bonds2

About (6-bromo-2-phenylchromen-4-ylidene)-(3-chloro-4-fluorophenyl)azanium tetrafluoroborate

(6-bromo-2-phenylchromen-4-ylidene)-(3-chloro-4-fluorophenyl)azanium tetrafluoroborate (PubChem CID 20997881) has the molecular formula C21H13BBrClF5NO and a molecular weight of 516.50 g/mol. Its IUPAC name is (6-bromo-2-phenylchromen-4-ylidene)-(3-chloro-4-fluorophenyl)azanium tetrafluoroborate.

Molecular Properties

Compound Name(6-bromo-2-phenylchromen-4-ylidene)-(3-chloro-4-fluorophenyl)azanium tetrafluoroborate
PubChem CID20997881
Molecular FormulaC21H13BBrClF5NO
Molecular Weight516.50 g/mol
Exact Mass514.99
IUPAC Name(6-bromo-2-phenylchromen-4-ylidene)-(3-chloro-4-fluorophenyl)azanium tetrafluoroborate
SMILESF[B-](F)(F)F.Fc1ccc(/[NH+]=c2\cc(-c3ccccc3)oc3ccc(Br)cc23)cc1Cl
InChIInChI=1S/C21H12BrClFNO.BF4/c22-14-6-9-20-16(10-14)19(25-15-7-8-18(24)17(23)11-15)12-21(26-20)13-4-2-1-3-5-13;2-1(3,4)5/h1-12H;/q;-1/p+1/b25-19+;
InChIKeyDVNHUGQVFWUYON-LUINMZRLSA-O
XLogP6.27
TPSA27.11 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.50
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3-chloro-4-methoxyphenyl)-(6-chloro-2-phenylchromen-4-ylidene)azanium
CID 4088155
(6-bromo-2-phenylchromen-4-ylidene)-butylazanium tetrafluoroborate
CID 18593663
(3,4-dichlorophenyl)-[2-(4-methoxyphenyl)chromen-4-ylidene]azanium tetrafluoroborate
CID 23411877
[2-(4-chlorophenyl)chromen-4-ylidene]-[3-(trifluoromethyl)phenyl]azanium tetrafluoroborate
CID 23411942
(3-chloro-4-methoxyphenyl)-[2-(3,4-dimethoxyphenyl)chromen-4-ylidene]azanium tetrafluoroborate
CID 23411989
(6-ethyl-2-phenylchromen-4-ylidene)-(4-hydroxyphenyl)azanium tetrafluoroborate
CID 18593703
[2-(4-chlorophenyl)chromen-4-ylidene]-(4-methoxycarbonylphenyl)azanium tetrafluoroborate
CID 23411920
(3-chlorophenyl)-[6-ethyl-2-(4-methoxyphenyl)chromen-4-ylidene]azanium tetrafluoroborate
CID 20997947
(6-ethyl-2-phenylchromen-4-ylidene)-(4-methoxycarbonylphenyl)azanium tetrafluoroborate
CID 2793149
[2-(4-chlorophenyl)chromen-4-ylidene]-prop-2-enylazanium tetrafluoroborate
CID 23411961
7-bromo-2-phenylbenzo[e][1]benzofuran
CID 90759683
4-fluoro-2-phenyl-1-benzofuran
CID 11424388

Frequently Asked Questions

What is the IUPAC name of (6-bromo-2-phenylchromen-4-ylidene)-(3-chloro-4-fluorophenyl)azanium tetrafluoroborate?
The IUPAC name of (6-bromo-2-phenylchromen-4-ylidene)-(3-chloro-4-fluorophenyl)azanium tetrafluoroborate (CID 20997881) is (6-bromo-2-phenylchromen-4-ylidene)-(3-chloro-4-fluorophenyl)azanium tetrafluoroborate.
What is the SMILES notation for (6-bromo-2-phenylchromen-4-ylidene)-(3-chloro-4-fluorophenyl)azanium tetrafluoroborate?
The canonical SMILES for (6-bromo-2-phenylchromen-4-ylidene)-(3-chloro-4-fluorophenyl)azanium tetrafluoroborate is F[B-](F)(F)F.Fc1ccc(/[NH+]=c2\cc(-c3ccccc3)oc3ccc(Br)cc23)cc1Cl.
What is the InChIKey of (6-bromo-2-phenylchromen-4-ylidene)-(3-chloro-4-fluorophenyl)azanium tetrafluoroborate?
The InChIKey is DVNHUGQVFWUYON-LUINMZRLSA-O. The full InChI is InChI=1S/C21H12BrClFNO.BF4/c22-14-6-9-20-16(10-14)19(25-15-7-8-18(24)17(23)11-15)12-21(26-20)13-4-2-1-3-5-13;2-1(3,4)5/h1-12H;/q;-1/p+1/b25-19+;.
What are the key properties of (6-bromo-2-phenylchromen-4-ylidene)-(3-chloro-4-fluorophenyl)azanium tetrafluoroborate?
(6-bromo-2-phenylchromen-4-ylidene)-(3-chloro-4-fluorophenyl)azanium tetrafluoroborate has a molecular weight of 516.50 g/mol, XLogP of 6.27, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6-bromo-2-phenylchromen-4-ylidene)-(3-chloro-4-fluorophenyl)azanium tetrafluoroborate is sourced from PubChem (CID 20997881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).