2-cyanoethyl-[4-[2-(2,6-ditert-butylthiopyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-methylazanium tetrafluoroborate

C25H33BF4N2S — CID 14274180

IUPAC2-cyanoethyl-[4-[2-(2,6-ditert-butylthiopyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-methylazanium tetrafluoroborate
SMILESC[N+](CCC#N)=C1C=CC(=CC=C2C=C(C(C)(C)C)SC(C(C)(C)C)=C2)C=C1.F[B-](F)(F)F
InChIInChI=1S/C25H33N2S.BF4/c1-24(2,3)22-17-20(18-23(28-22)25(4,5)6)10-9-19-11-13-21(14-12-19)27(7)16-8-15-26;2-1(3,4)5/h9-14,17-18H,8,16H2,1-7H3;/q+1;-1/b19-9-,27-21-;
InChIKeyXHBAKXRDLHGVRI-UNDZTHOESA-N
MW480.42 g/mol
LogP7.87
Rot. Bonds3

About 2-cyanoethyl-[4-[2-(2,6-ditert-butylthiopyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-methylazanium tetrafluoroborate

2-cyanoethyl-[4-[2-(2,6-ditert-butylthiopyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-methylazanium tetrafluoroborate (PubChem CID 14274180) has the molecular formula C25H33BF4N2S and a molecular weight of 480.42 g/mol. Its IUPAC name is 2-cyanoethyl-[4-[2-(2,6-ditert-butylthiopyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-methylazanium tetrafluoroborate.

Molecular Properties

Compound Name2-cyanoethyl-[4-[2-(2,6-ditert-butylthiopyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-methylazanium tetrafluoroborate
PubChem CID14274180
Molecular FormulaC25H33BF4N2S
Molecular Weight480.42 g/mol
Exact Mass480.24
IUPAC Name2-cyanoethyl-[4-[2-(2,6-ditert-butylthiopyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-methylazanium tetrafluoroborate
SMILESC[N+](CCC#N)=C1C=CC(=CC=C2C=C(C(C)(C)C)SC(C(C)(C)C)=C2)C=C1.F[B-](F)(F)F
InChIInChI=1S/C25H33N2S.BF4/c1-24(2,3)22-17-20(18-23(28-22)25(4,5)6)10-9-19-11-13-21(14-12-19)27(7)16-8-15-26;2-1(3,4)5/h9-14,17-18H,8,16H2,1-7H3;/q+1;-1/b19-9-,27-21-;
InChIKeyXHBAKXRDLHGVRI-UNDZTHOESA-N
XLogP7.87
TPSA26.80 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.42
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 20447502
CID 20447502
CID 14274181
CID 14274181

Frequently Asked Questions

What is the IUPAC name of 2-cyanoethyl-[4-[2-(2,6-ditert-butylthiopyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-methylazanium tetrafluoroborate?
The IUPAC name of 2-cyanoethyl-[4-[2-(2,6-ditert-butylthiopyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-methylazanium tetrafluoroborate (CID 14274180) is 2-cyanoethyl-[4-[2-(2,6-ditert-butylthiopyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-methylazanium tetrafluoroborate.
What is the SMILES notation for 2-cyanoethyl-[4-[2-(2,6-ditert-butylthiopyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-methylazanium tetrafluoroborate?
The canonical SMILES for 2-cyanoethyl-[4-[2-(2,6-ditert-butylthiopyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-methylazanium tetrafluoroborate is C[N+](CCC#N)=C1C=CC(=CC=C2C=C(C(C)(C)C)SC(C(C)(C)C)=C2)C=C1.F[B-](F)(F)F.
What is the InChIKey of 2-cyanoethyl-[4-[2-(2,6-ditert-butylthiopyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-methylazanium tetrafluoroborate?
The InChIKey is XHBAKXRDLHGVRI-UNDZTHOESA-N. The full InChI is InChI=1S/C25H33N2S.BF4/c1-24(2,3)22-17-20(18-23(28-22)25(4,5)6)10-9-19-11-13-21(14-12-19)27(7)16-8-15-26;2-1(3,4)5/h9-14,17-18H,8,16H2,1-7H3;/q+1;-1/b19-9-,27-21-;.
What are the key properties of 2-cyanoethyl-[4-[2-(2,6-ditert-butylthiopyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-methylazanium tetrafluoroborate?
2-cyanoethyl-[4-[2-(2,6-ditert-butylthiopyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-methylazanium tetrafluoroborate has a molecular weight of 480.42 g/mol, XLogP of 7.87, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoethyl-[4-[2-(2,6-ditert-butylthiopyran-4-ylidene)ethylidene]cyclohexa-2,5-dien-1-ylidene]-methylazanium tetrafluoroborate is sourced from PubChem (CID 14274180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).