(6-bromo-2-phenylchromen-4-ylidene)-butylazanium tetrafluoroborate

C19H19BBrF4NO — CID 18593663

IUPAC(6-bromo-2-phenylchromen-4-ylidene)-butylazanium tetrafluoroborate
SMILESCCCC/[NH+]=c1\cc(-c2ccccc2)oc2ccc(Br)cc12.F[B-](F)(F)F
InChIInChI=1S/C19H18BrNO.BF4/c1-2-3-11-21-17-13-19(14-7-5-4-6-8-14)22-18-10-9-15(20)12-16(17)18;2-1(3,4)5/h4-10,12-13H,2-3,11H2,1H3;/q;-1/p+1/b21-17+;
InChIKeyXYEJBWAKRMTXHL-DIRYEVLESA-O
MW444.08 g/mol
LogP4.94
Rot. Bonds4

About (6-bromo-2-phenylchromen-4-ylidene)-butylazanium tetrafluoroborate

(6-bromo-2-phenylchromen-4-ylidene)-butylazanium tetrafluoroborate (PubChem CID 18593663) has the molecular formula C19H19BBrF4NO and a molecular weight of 444.08 g/mol. Its IUPAC name is (6-bromo-2-phenylchromen-4-ylidene)-butylazanium tetrafluoroborate.

Molecular Properties

Compound Name(6-bromo-2-phenylchromen-4-ylidene)-butylazanium tetrafluoroborate
PubChem CID18593663
Molecular FormulaC19H19BBrF4NO
Molecular Weight444.08 g/mol
Exact Mass443.07
IUPAC Name(6-bromo-2-phenylchromen-4-ylidene)-butylazanium tetrafluoroborate
SMILESCCCC/[NH+]=c1\cc(-c2ccccc2)oc2ccc(Br)cc12.F[B-](F)(F)F
InChIInChI=1S/C19H18BrNO.BF4/c1-2-3-11-21-17-13-19(14-7-5-4-6-8-14)22-18-10-9-15(20)12-16(17)18;2-1(3,4)5/h4-10,12-13H,2-3,11H2,1H3;/q;-1/p+1/b21-17+;
InChIKeyXYEJBWAKRMTXHL-DIRYEVLESA-O
XLogP4.94
TPSA27.11 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.08
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6-bromo-2-phenylchromen-4-ylidene)-butylazanium tetrafluoroborate?
The IUPAC name of (6-bromo-2-phenylchromen-4-ylidene)-butylazanium tetrafluoroborate (CID 18593663) is (6-bromo-2-phenylchromen-4-ylidene)-butylazanium tetrafluoroborate.
What is the SMILES notation for (6-bromo-2-phenylchromen-4-ylidene)-butylazanium tetrafluoroborate?
The canonical SMILES for (6-bromo-2-phenylchromen-4-ylidene)-butylazanium tetrafluoroborate is CCCC/[NH+]=c1\cc(-c2ccccc2)oc2ccc(Br)cc12.F[B-](F)(F)F.
What is the InChIKey of (6-bromo-2-phenylchromen-4-ylidene)-butylazanium tetrafluoroborate?
The InChIKey is XYEJBWAKRMTXHL-DIRYEVLESA-O. The full InChI is InChI=1S/C19H18BrNO.BF4/c1-2-3-11-21-17-13-19(14-7-5-4-6-8-14)22-18-10-9-15(20)12-16(17)18;2-1(3,4)5/h4-10,12-13H,2-3,11H2,1H3;/q;-1/p+1/b21-17+;.
What are the key properties of (6-bromo-2-phenylchromen-4-ylidene)-butylazanium tetrafluoroborate?
(6-bromo-2-phenylchromen-4-ylidene)-butylazanium tetrafluoroborate has a molecular weight of 444.08 g/mol, XLogP of 4.94, 4 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)-butylazanium tetrafluoroborate is sourced from PubChem (CID 18593663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).