5-chloro-2,2-difluoro-4,6,10,12-tetramethyl-11-methylsulfinyl-8-phenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene

C20H20BClF2N2OS — CID 139253512

IUPAC5-chloro-2,2-difluoro-4,6,10,12-tetramethyl-11-methylsulfinyl-8-phenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
SMILESCC1=C(S(C)=O)C(C)=[N+]2C1=C(c1ccccc1)c1c(C)c(Cl)c(C)n1[B-]2(F)F
InChIInChI=1S/C20H20BClF2N2OS/c1-11-17(22)13(3)25-18(11)16(15-9-7-6-8-10-15)19-12(2)20(28(5)27)14(4)26(19)21(25,23)24/h6-10H,1-5H3
InChIKeyKDDBHRQNSYXEEC-UHFFFAOYSA-N
MW420.72 g/mol
LogP4.89
Rot. Bonds2

About 5-chloro-2,2-difluoro-4,6,10,12-tetramethyl-11-methylsulfinyl-8-phenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene

5-chloro-2,2-difluoro-4,6,10,12-tetramethyl-11-methylsulfinyl-8-phenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (PubChem CID 139253512) has the molecular formula C20H20BClF2N2OS and a molecular weight of 420.72 g/mol. Its IUPAC name is 5-chloro-2,2-difluoro-4,6,10,12-tetramethyl-11-methylsulfinyl-8-phenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene.

Molecular Properties

Compound Name5-chloro-2,2-difluoro-4,6,10,12-tetramethyl-11-methylsulfinyl-8-phenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
PubChem CID139253512
Molecular FormulaC20H20BClF2N2OS
Molecular Weight420.72 g/mol
Exact Mass420.10
IUPAC Name5-chloro-2,2-difluoro-4,6,10,12-tetramethyl-11-methylsulfinyl-8-phenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
SMILESCC1=C(S(C)=O)C(C)=[N+]2C1=C(c1ccccc1)c1c(C)c(Cl)c(C)n1[B-]2(F)F
InChIInChI=1S/C20H20BClF2N2OS/c1-11-17(22)13(3)25-18(11)16(15-9-7-6-8-10-15)19-12(2)20(28(5)27)14(4)26(19)21(25,23)24/h6-10H,1-5H3
InChIKeyKDDBHRQNSYXEEC-UHFFFAOYSA-N
XLogP4.89
TPSA25.01 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.72
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2,2-difluoro-4,6,10,12-tetramethyl-11-methylsulfinyl-8-phenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The IUPAC name of 5-chloro-2,2-difluoro-4,6,10,12-tetramethyl-11-methylsulfinyl-8-phenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (CID 139253512) is 5-chloro-2,2-difluoro-4,6,10,12-tetramethyl-11-methylsulfinyl-8-phenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene.
What is the SMILES notation for 5-chloro-2,2-difluoro-4,6,10,12-tetramethyl-11-methylsulfinyl-8-phenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The canonical SMILES for 5-chloro-2,2-difluoro-4,6,10,12-tetramethyl-11-methylsulfinyl-8-phenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene is CC1=C(S(C)=O)C(C)=[N+]2C1=C(c1ccccc1)c1c(C)c(Cl)c(C)n1[B-]2(F)F.
What is the InChIKey of 5-chloro-2,2-difluoro-4,6,10,12-tetramethyl-11-methylsulfinyl-8-phenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The InChIKey is KDDBHRQNSYXEEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BClF2N2OS/c1-11-17(22)13(3)25-18(11)16(15-9-7-6-8-10-15)19-12(2)20(28(5)27)14(4)26(19)21(25,23)24/h6-10H,1-5H3.
What are the key properties of 5-chloro-2,2-difluoro-4,6,10,12-tetramethyl-11-methylsulfinyl-8-phenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
5-chloro-2,2-difluoro-4,6,10,12-tetramethyl-11-methylsulfinyl-8-phenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene has a molecular weight of 420.72 g/mol, XLogP of 4.89, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2,2-difluoro-4,6,10,12-tetramethyl-11-methylsulfinyl-8-phenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene is sourced from PubChem (CID 139253512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).