2-[3-(azetidin-1-ium-1-ylidene)-7-cyclobutyl-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-(3,3-dimethyl-2-oxobutyl)sulfanyl-3,5,6-trifluorobenzoic acid

C35H37F3NO3SSi+ — CID 164708326

IUPAC2-[3-(azetidin-1-ium-1-ylidene)-7-cyclobutyl-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-(3,3-dimethyl-2-oxobutyl)sulfanyl-3,5,6-trifluorobenzoic acid
SMILESCC(C)(C)C(=O)CSc1c(F)c(F)c(C(=O)O)c(C2=C3C=CC(=[N+]4CCC4)C=C3[Si](C)(C)c3cc(C4CCC4)ccc32)c1F
InChIInChI=1S/C35H36F3NO3SSi/c1-35(2,3)26(40)18-43-33-31(37)28(29(34(41)42)30(36)32(33)38)27-22-12-10-20(19-8-6-9-19)16-24(22)44(4,5)25-17-21(11-13-23(25)27)39-14-7-15-39/h10-13,16-17,19H,6-9,14-15,18H2,1-5H3/p+1
InChIKeyCAEVPGBORYEBNH-UHFFFAOYSA-O
MW636.83 g/mol
LogP7.40
Rot. Bonds6

About 2-[3-(azetidin-1-ium-1-ylidene)-7-cyclobutyl-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-(3,3-dimethyl-2-oxobutyl)sulfanyl-3,5,6-trifluorobenzoic acid

2-[3-(azetidin-1-ium-1-ylidene)-7-cyclobutyl-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-(3,3-dimethyl-2-oxobutyl)sulfanyl-3,5,6-trifluorobenzoic acid (PubChem CID 164708326) has the molecular formula C35H37F3NO3SSi+ and a molecular weight of 636.83 g/mol. Its IUPAC name is 2-[3-(azetidin-1-ium-1-ylidene)-7-cyclobutyl-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-(3,3-dimethyl-2-oxobutyl)sulfanyl-3,5,6-trifluorobenzoic acid.

Molecular Properties

Compound Name2-[3-(azetidin-1-ium-1-ylidene)-7-cyclobutyl-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-(3,3-dimethyl-2-oxobutyl)sulfanyl-3,5,6-trifluorobenzoic acid
PubChem CID164708326
Molecular FormulaC35H37F3NO3SSi+
Molecular Weight636.83 g/mol
Exact Mass636.22
IUPAC Name2-[3-(azetidin-1-ium-1-ylidene)-7-cyclobutyl-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-(3,3-dimethyl-2-oxobutyl)sulfanyl-3,5,6-trifluorobenzoic acid
SMILESCC(C)(C)C(=O)CSc1c(F)c(F)c(C(=O)O)c(C2=C3C=CC(=[N+]4CCC4)C=C3[Si](C)(C)c3cc(C4CCC4)ccc32)c1F
InChIInChI=1S/C35H36F3NO3SSi/c1-35(2,3)26(40)18-43-33-31(37)28(29(34(41)42)30(36)32(33)38)27-22-12-10-20(19-8-6-9-19)16-24(22)44(4,5)25-17-21(11-13-23(25)27)39-14-7-15-39/h10-13,16-17,19H,6-9,14-15,18H2,1-5H3/p+1
InChIKeyCAEVPGBORYEBNH-UHFFFAOYSA-O
XLogP7.40
TPSA57.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.83
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(azetidin-1-ium-1-ylidene)-7-cyclobutyl-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-(3,3-dimethyl-2-oxobutyl)sulfanyl-3,5,6-trifluorobenzoic acid?
The IUPAC name of 2-[3-(azetidin-1-ium-1-ylidene)-7-cyclobutyl-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-(3,3-dimethyl-2-oxobutyl)sulfanyl-3,5,6-trifluorobenzoic acid (CID 164708326) is 2-[3-(azetidin-1-ium-1-ylidene)-7-cyclobutyl-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-(3,3-dimethyl-2-oxobutyl)sulfanyl-3,5,6-trifluorobenzoic acid.
What is the SMILES notation for 2-[3-(azetidin-1-ium-1-ylidene)-7-cyclobutyl-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-(3,3-dimethyl-2-oxobutyl)sulfanyl-3,5,6-trifluorobenzoic acid?
The canonical SMILES for 2-[3-(azetidin-1-ium-1-ylidene)-7-cyclobutyl-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-(3,3-dimethyl-2-oxobutyl)sulfanyl-3,5,6-trifluorobenzoic acid is CC(C)(C)C(=O)CSc1c(F)c(F)c(C(=O)O)c(C2=C3C=CC(=[N+]4CCC4)C=C3[Si](C)(C)c3cc(C4CCC4)ccc32)c1F.
What is the InChIKey of 2-[3-(azetidin-1-ium-1-ylidene)-7-cyclobutyl-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-(3,3-dimethyl-2-oxobutyl)sulfanyl-3,5,6-trifluorobenzoic acid?
The InChIKey is CAEVPGBORYEBNH-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H36F3NO3SSi/c1-35(2,3)26(40)18-43-33-31(37)28(29(34(41)42)30(36)32(33)38)27-22-12-10-20(19-8-6-9-19)16-24(22)44(4,5)25-17-21(11-13-23(25)27)39-14-7-15-39/h10-13,16-17,19H,6-9,14-15,18H2,1-5H3/p+1.
What are the key properties of 2-[3-(azetidin-1-ium-1-ylidene)-7-cyclobutyl-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-(3,3-dimethyl-2-oxobutyl)sulfanyl-3,5,6-trifluorobenzoic acid?
2-[3-(azetidin-1-ium-1-ylidene)-7-cyclobutyl-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-(3,3-dimethyl-2-oxobutyl)sulfanyl-3,5,6-trifluorobenzoic acid has a molecular weight of 636.83 g/mol, XLogP of 7.40, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(azetidin-1-ium-1-ylidene)-7-cyclobutyl-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-(3,3-dimethyl-2-oxobutyl)sulfanyl-3,5,6-trifluorobenzoic acid is sourced from PubChem (CID 164708326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).