3-amino-4-[1-[2,6-bis(tert-butylsulfanyl)pyrylium-4-yl]ethylidene]-2-[(2,6-ditert-butylthiopyran-4-ylidene)methyl]cyclobut-2-en-1-one tetrafluoroborate

C33H46BF4NO2S3 — CID 158285697

IUPAC3-amino-4-[1-[2,6-bis(tert-butylsulfanyl)pyrylium-4-yl]ethylidene]-2-[(2,6-ditert-butylthiopyran-4-ylidene)methyl]cyclobut-2-en-1-one tetrafluoroborate
SMILESCC(=C1C(=O)C(C=C2C=C(C(C)(C)C)SC(C(C)(C)C)=C2)=C1N)c1cc(SC(C)(C)C)[o+]c(SC(C)(C)C)c1.F[B-](F)(F)F
InChIInChI=1S/C33H45NO2S3.BF4/c1-19(21-17-25(38-32(8,9)10)36-26(18-21)39-33(11,12)13)27-28(34)22(29(27)35)14-20-15-23(30(2,3)4)37-24(16-20)31(5,6)7;2-1(3,4)5/h14-18H,1-13H3,(H-,34,35);/q;-1/p+1
InChIKeyGKTFQZYJKPJNDP-UHFFFAOYSA-O
MW671.74 g/mol
LogP11.74
Rot. Bonds4

About 3-amino-4-[1-[2,6-bis(tert-butylsulfanyl)pyrylium-4-yl]ethylidene]-2-[(2,6-ditert-butylthiopyran-4-ylidene)methyl]cyclobut-2-en-1-one tetrafluoroborate

3-amino-4-[1-[2,6-bis(tert-butylsulfanyl)pyrylium-4-yl]ethylidene]-2-[(2,6-ditert-butylthiopyran-4-ylidene)methyl]cyclobut-2-en-1-one tetrafluoroborate (PubChem CID 158285697) has the molecular formula C33H46BF4NO2S3 and a molecular weight of 671.74 g/mol. Its IUPAC name is 3-amino-4-[1-[2,6-bis(tert-butylsulfanyl)pyrylium-4-yl]ethylidene]-2-[(2,6-ditert-butylthiopyran-4-ylidene)methyl]cyclobut-2-en-1-one tetrafluoroborate.

Molecular Properties

Compound Name3-amino-4-[1-[2,6-bis(tert-butylsulfanyl)pyrylium-4-yl]ethylidene]-2-[(2,6-ditert-butylthiopyran-4-ylidene)methyl]cyclobut-2-en-1-one tetrafluoroborate
PubChem CID158285697
Molecular FormulaC33H46BF4NO2S3
Molecular Weight671.74 g/mol
Exact Mass671.27
IUPAC Name3-amino-4-[1-[2,6-bis(tert-butylsulfanyl)pyrylium-4-yl]ethylidene]-2-[(2,6-ditert-butylthiopyran-4-ylidene)methyl]cyclobut-2-en-1-one tetrafluoroborate
SMILESCC(=C1C(=O)C(C=C2C=C(C(C)(C)C)SC(C(C)(C)C)=C2)=C1N)c1cc(SC(C)(C)C)[o+]c(SC(C)(C)C)c1.F[B-](F)(F)F
InChIInChI=1S/C33H45NO2S3.BF4/c1-19(21-17-25(38-32(8,9)10)36-26(18-21)39-33(11,12)13)27-28(34)22(29(27)35)14-20-15-23(30(2,3)4)37-24(16-20)31(5,6)7;2-1(3,4)5/h14-18H,1-13H3,(H-,34,35);/q;-1/p+1
InChIKeyGKTFQZYJKPJNDP-UHFFFAOYSA-O
XLogP11.74
TPSA54.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.74
LogP ≤ 511.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[1-[2,6-bis(tert-butylsulfanyl)pyrylium-4-yl]ethylidene]-2-[(2,6-ditert-butylthiopyran-4-ylidene)methyl]cyclobut-2-en-1-one tetrafluoroborate?
The IUPAC name of 3-amino-4-[1-[2,6-bis(tert-butylsulfanyl)pyrylium-4-yl]ethylidene]-2-[(2,6-ditert-butylthiopyran-4-ylidene)methyl]cyclobut-2-en-1-one tetrafluoroborate (CID 158285697) is 3-amino-4-[1-[2,6-bis(tert-butylsulfanyl)pyrylium-4-yl]ethylidene]-2-[(2,6-ditert-butylthiopyran-4-ylidene)methyl]cyclobut-2-en-1-one tetrafluoroborate.
What is the SMILES notation for 3-amino-4-[1-[2,6-bis(tert-butylsulfanyl)pyrylium-4-yl]ethylidene]-2-[(2,6-ditert-butylthiopyran-4-ylidene)methyl]cyclobut-2-en-1-one tetrafluoroborate?
The canonical SMILES for 3-amino-4-[1-[2,6-bis(tert-butylsulfanyl)pyrylium-4-yl]ethylidene]-2-[(2,6-ditert-butylthiopyran-4-ylidene)methyl]cyclobut-2-en-1-one tetrafluoroborate is CC(=C1C(=O)C(C=C2C=C(C(C)(C)C)SC(C(C)(C)C)=C2)=C1N)c1cc(SC(C)(C)C)[o+]c(SC(C)(C)C)c1.F[B-](F)(F)F.
What is the InChIKey of 3-amino-4-[1-[2,6-bis(tert-butylsulfanyl)pyrylium-4-yl]ethylidene]-2-[(2,6-ditert-butylthiopyran-4-ylidene)methyl]cyclobut-2-en-1-one tetrafluoroborate?
The InChIKey is GKTFQZYJKPJNDP-UHFFFAOYSA-O. The full InChI is InChI=1S/C33H45NO2S3.BF4/c1-19(21-17-25(38-32(8,9)10)36-26(18-21)39-33(11,12)13)27-28(34)22(29(27)35)14-20-15-23(30(2,3)4)37-24(16-20)31(5,6)7;2-1(3,4)5/h14-18H,1-13H3,(H-,34,35);/q;-1/p+1.
What are the key properties of 3-amino-4-[1-[2,6-bis(tert-butylsulfanyl)pyrylium-4-yl]ethylidene]-2-[(2,6-ditert-butylthiopyran-4-ylidene)methyl]cyclobut-2-en-1-one tetrafluoroborate?
3-amino-4-[1-[2,6-bis(tert-butylsulfanyl)pyrylium-4-yl]ethylidene]-2-[(2,6-ditert-butylthiopyran-4-ylidene)methyl]cyclobut-2-en-1-one tetrafluoroborate has a molecular weight of 671.74 g/mol, XLogP of 11.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[1-[2,6-bis(tert-butylsulfanyl)pyrylium-4-yl]ethylidene]-2-[(2,6-ditert-butylthiopyran-4-ylidene)methyl]cyclobut-2-en-1-one tetrafluoroborate is sourced from PubChem (CID 158285697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).