2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-3,5,6-trifluoro-4-(2,2,4,4-tetramethylpentan-3-yl)benzoate

C37H43F3N2O2Si — CID 162450226

IUPAC2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-3,5,6-trifluoro-4-(2,2,4,4-tetramethylpentan-3-yl)benzoate
SMILESCC(C)(C)C(c1c(F)c(F)c(C(=O)[O-])c(C2=C3C=CC(=[N+]4CCC4)C=C3[Si](C)(C)c3cc(N4CCC4)ccc32)c1F)C(C)(C)C
InChIInChI=1S/C37H43F3N2O2Si/c1-36(2,3)34(37(4,5)6)30-31(38)28(29(35(43)44)32(39)33(30)40)27-23-13-11-21(41-15-9-16-41)19-25(23)45(7,8)26-20-22(12-14-24(26)27)42-17-10-18-42/h11-14,19-20,34H,9-10,15-18H2,1-8H3
InChIKeyRUIFFPKQTDHGCW-UHFFFAOYSA-N
MW632.84 g/mol
LogP6.48
Rot. Bonds4

About 2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-3,5,6-trifluoro-4-(2,2,4,4-tetramethylpentan-3-yl)benzoate

2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-3,5,6-trifluoro-4-(2,2,4,4-tetramethylpentan-3-yl)benzoate (PubChem CID 162450226) has the molecular formula C37H43F3N2O2Si and a molecular weight of 632.84 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]-3,5,6-trifluoro-4-(2,2,4,4-tetramethylpentan-3-yl)benzoate.

Molecular Properties

Compound Name2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-3,5,6-trifluoro-4-(2,2,4,4-tetramethylpentan-3-yl)benzoate
PubChem CID162450226
Molecular FormulaC37H43F3N2O2Si
Molecular Weight632.84 g/mol
Exact Mass632.30
IUPAC Name2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-3,5,6-trifluoro-4-(2,2,4,4-tetramethylpentan-3-yl)benzoate
SMILESCC(C)(C)C(c1c(F)c(F)c(C(=O)[O-])c(C2=C3C=CC(=[N+]4CCC4)C=C3[Si](C)(C)c3cc(N4CCC4)ccc32)c1F)C(C)(C)C
InChIInChI=1S/C37H43F3N2O2Si/c1-36(2,3)34(37(4,5)6)30-31(38)28(29(35(43)44)32(39)33(30)40)27-23-13-11-21(41-15-9-16-41)19-25(23)45(7,8)26-20-22(12-14-24(26)27)42-17-10-18-42/h11-14,19-20,34H,9-10,15-18H2,1-8H3
InChIKeyRUIFFPKQTDHGCW-UHFFFAOYSA-N
XLogP6.48
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.84
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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]-3,5,6-trifluoro-4-(2,2,4,4-tetramethylpentan-3-yl)benzoate?
The IUPAC name of 2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-3,5,6-trifluoro-4-(2,2,4,4-tetramethylpentan-3-yl)benzoate (CID 162450226) is 2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-3,5,6-trifluoro-4-(2,2,4,4-tetramethylpentan-3-yl)benzoate.
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]-3,5,6-trifluoro-4-(2,2,4,4-tetramethylpentan-3-yl)benzoate?
The canonical SMILES for 2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-3,5,6-trifluoro-4-(2,2,4,4-tetramethylpentan-3-yl)benzoate is CC(C)(C)C(c1c(F)c(F)c(C(=O)[O-])c(C2=C3C=CC(=[N+]4CCC4)C=C3[Si](C)(C)c3cc(N4CCC4)ccc32)c1F)C(C)(C)C.
What is the InChIKey of 2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-3,5,6-trifluoro-4-(2,2,4,4-tetramethylpentan-3-yl)benzoate?
The InChIKey is RUIFFPKQTDHGCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43F3N2O2Si/c1-36(2,3)34(37(4,5)6)30-31(38)28(29(35(43)44)32(39)33(30)40)27-23-13-11-21(41-15-9-16-41)19-25(23)45(7,8)26-20-22(12-14-24(26)27)42-17-10-18-42/h11-14,19-20,34H,9-10,15-18H2,1-8H3.
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]-3,5,6-trifluoro-4-(2,2,4,4-tetramethylpentan-3-yl)benzoate?
2-[3-(azetidin-1-ium-1-ylidene)-7-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-3,5,6-trifluoro-4-(2,2,4,4-tetramethylpentan-3-yl)benzoate has a molecular weight of 632.84 g/mol, XLogP of 6.48, 4 rotatable bonds, 0 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-(azetidin-1-yl)-5,5-dimethylbenzo[b][1]benzosilin-10-yl]-3,5,6-trifluoro-4-(2,2,4,4-tetramethylpentan-3-yl)benzoate is sourced from PubChem (CID 162450226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).