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

C34H35F3N2O3SSi — CID 164708323

IUPAC2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-(3,3-dimethyl-2-oxobutyl)sulfanyl-3,5,6-trifluorobenzoate
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(N4CCC4)ccc32)c1F
InChIInChI=1S/C34H35F3N2O3SSi/c1-34(2,3)25(40)18-43-32-30(36)27(28(33(41)42)29(35)31(32)37)26-21-10-8-19(38-12-6-13-38)16-23(21)44(4,5)24-17-20(9-11-22(24)26)39-14-7-15-39/h8-11,16-17H,6-7,12-15,18H2,1-5H3
InChIKeyDVZULYSFVPFWSN-UHFFFAOYSA-N
MW636.81 g/mol
LogP5.01
Rot. Bonds6

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

2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-(3,3-dimethyl-2-oxobutyl)sulfanyl-3,5,6-trifluorobenzoate (PubChem CID 164708323) has the molecular formula C34H35F3N2O3SSi and a molecular weight of 636.81 g/mol. Its IUPAC name is 2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-(3,3-dimethyl-2-oxobutyl)sulfanyl-3,5,6-trifluorobenzoate.

Molecular Properties

Compound Name2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-(3,3-dimethyl-2-oxobutyl)sulfanyl-3,5,6-trifluorobenzoate
PubChem CID164708323
Molecular FormulaC34H35F3N2O3SSi
Molecular Weight636.81 g/mol
Exact Mass636.21
IUPAC Name2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-(3,3-dimethyl-2-oxobutyl)sulfanyl-3,5,6-trifluorobenzoate
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(N4CCC4)ccc32)c1F
InChIInChI=1S/C34H35F3N2O3SSi/c1-34(2,3)25(40)18-43-32-30(36)27(28(33(41)42)29(35)31(32)37)26-21-10-8-19(38-12-6-13-38)16-23(21)44(4,5)24-17-20(9-11-22(24)26)39-14-7-15-39/h8-11,16-17H,6-7,12-15,18H2,1-5H3
InChIKeyDVZULYSFVPFWSN-UHFFFAOYSA-N
XLogP5.01
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.81
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-(3,3-dimethyl-2-oxobutyl)sulfanyl-3,5,6-trifluorobenzoate?
The IUPAC name of 2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-(3,3-dimethyl-2-oxobutyl)sulfanyl-3,5,6-trifluorobenzoate (CID 164708323) is 2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-(3,3-dimethyl-2-oxobutyl)sulfanyl-3,5,6-trifluorobenzoate.
What is the SMILES notation for 2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-(3,3-dimethyl-2-oxobutyl)sulfanyl-3,5,6-trifluorobenzoate?
The canonical SMILES for 2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-(3,3-dimethyl-2-oxobutyl)sulfanyl-3,5,6-trifluorobenzoate 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(N4CCC4)ccc32)c1F.
What is the InChIKey of 2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-(3,3-dimethyl-2-oxobutyl)sulfanyl-3,5,6-trifluorobenzoate?
The InChIKey is DVZULYSFVPFWSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35F3N2O3SSi/c1-34(2,3)25(40)18-43-32-30(36)27(28(33(41)42)29(35)31(32)37)26-21-10-8-19(38-12-6-13-38)16-23(21)44(4,5)24-17-20(9-11-22(24)26)39-14-7-15-39/h8-11,16-17H,6-7,12-15,18H2,1-5H3.
What are the key properties of 2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-(3,3-dimethyl-2-oxobutyl)sulfanyl-3,5,6-trifluorobenzoate?
2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-(3,3-dimethyl-2-oxobutyl)sulfanyl-3,5,6-trifluorobenzoate has a molecular weight of 636.81 g/mol, XLogP of 5.01, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-4-(3,3-dimethyl-2-oxobutyl)sulfanyl-3,5,6-trifluorobenzoate is sourced from PubChem (CID 164708323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).