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

C32H29BF2N2OS2 — CID 139052966

IUPAC2,2-difluoro-8-(4-methoxyphenyl)-4,6,10,12-tetramethyl-5,11-bis(phenylsulfanyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
SMILESCOc1ccc(C2=C3C(C)=C(Sc4ccccc4)C(C)=[N+]3[B-](F)(F)n3c(C)c(Sc4ccccc4)c(C)c32)cc1
InChIInChI=1S/C32H29BF2N2OS2/c1-20-29-28(24-16-18-25(38-5)19-17-24)30-21(2)32(40-27-14-10-7-11-15-27)23(4)37(30)33(34,35)36(29)22(3)31(20)39-26-12-8-6-9-13-26/h6-19H,1-5H3
InChIKeyQYXVFLPZJVSYNA-UHFFFAOYSA-N
MW570.54 g/mol
LogP8.81
Rot. Bonds6

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

2,2-difluoro-8-(4-methoxyphenyl)-4,6,10,12-tetramethyl-5,11-bis(phenylsulfanyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (PubChem CID 139052966) has the molecular formula C32H29BF2N2OS2 and a molecular weight of 570.54 g/mol. Its IUPAC name is 2,2-difluoro-8-(4-methoxyphenyl)-4,6,10,12-tetramethyl-5,11-bis(phenylsulfanyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene.

Molecular Properties

Compound Name2,2-difluoro-8-(4-methoxyphenyl)-4,6,10,12-tetramethyl-5,11-bis(phenylsulfanyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
PubChem CID139052966
Molecular FormulaC32H29BF2N2OS2
Molecular Weight570.54 g/mol
Exact Mass570.18
IUPAC Name2,2-difluoro-8-(4-methoxyphenyl)-4,6,10,12-tetramethyl-5,11-bis(phenylsulfanyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
SMILESCOc1ccc(C2=C3C(C)=C(Sc4ccccc4)C(C)=[N+]3[B-](F)(F)n3c(C)c(Sc4ccccc4)c(C)c32)cc1
InChIInChI=1S/C32H29BF2N2OS2/c1-20-29-28(24-16-18-25(38-5)19-17-24)30-21(2)32(40-27-14-10-7-11-15-27)23(4)37(30)33(34,35)36(29)22(3)31(20)39-26-12-8-6-9-13-26/h6-19H,1-5H3
InChIKeyQYXVFLPZJVSYNA-UHFFFAOYSA-N
XLogP8.81
TPSA17.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.54
LogP ≤ 58.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,2-difluoro-8-(4-methoxyphenyl)-4,6,10,12-tetramethyl-5,11-bis(phenylsulfanyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene with MolForge

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Related Compounds

2,2-Difluoro-5,11-diiodo-8-(4-methoxyphenyl)-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
CID 145987396
difluoro-[2-(4-methoxyphenyl)-5-[(1E)-2,2,2-trifluoro-1-[2-(4-methoxyphenyl)thieno[3,2-b]pyrrol-5-ylidene]ethyl]thieno[3,2-b]pyrrol-4-yl]borane
CID 139258906
2,2-Difluoro-4,5,6,10,11,12-hexakis(4-fluorophenyl)-8-(4-methoxyphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
CID 56647249
difluoro-[2-(2-methoxyphenyl)-5-[(E)-[5-(2-methoxyphenyl)pyrrol-2-ylidene]-(5-methylthiophen-2-yl)methyl]pyrrol-1-yl]borane
CID 89433989
2,2-Difluoro-4-[2-(4-methoxyphenyl)ethenyl]-12-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
CID 123765292
2,2-Difluoro-12-(4-methoxyphenyl)-4-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
CID 123851157
2,2-difluoro-4-[(E)-2-(4-methoxyphenyl)ethenyl]-12-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
CID 140659132
difluoro-[2-(4-methoxyphenyl)-5-[(1E)-2,2,2-trifluoro-1-[2-(4-methoxyphenyl)thieno[3,2-b]pyrrol-5-ylidene]ethyl]thieno[3,2-b]pyrrol-4-yl]borane;ethane
CID 144790807
12-(4-Ethoxyphenyl)-2,2-difluoro-4-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
CID 145187212
[2-[(Z)-(3,5-diphenylpyrrol-2-ylidene)-phenylmethyl]-5-(4-methoxyphenyl)-3-phenylpyrrol-1-yl]-difluoroborane
CID 145222965
difluoro-[2-[(Z)-(4-methoxyphenyl)-[3-(4-methylphenyl)-5-phenylpyrrol-2-ylidene]methyl]-5-(4-methylphenyl)-3-phenylpyrrol-1-yl]borane
CID 145222970
[3-(4-tert-butylphenyl)-2-[(E)-[3-(4-tert-butylphenyl)-5-(4-methoxyphenyl)pyrrol-2-ylidene]-thiophen-2-ylmethyl]-5-(4-methoxyphenyl)pyrrol-1-yl]-difluoroborane
CID 145222984

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-8-(4-methoxyphenyl)-4,6,10,12-tetramethyl-5,11-bis(phenylsulfanyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The IUPAC name of 2,2-difluoro-8-(4-methoxyphenyl)-4,6,10,12-tetramethyl-5,11-bis(phenylsulfanyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (CID 139052966) is 2,2-difluoro-8-(4-methoxyphenyl)-4,6,10,12-tetramethyl-5,11-bis(phenylsulfanyl)-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 2,2-difluoro-8-(4-methoxyphenyl)-4,6,10,12-tetramethyl-5,11-bis(phenylsulfanyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The canonical SMILES for 2,2-difluoro-8-(4-methoxyphenyl)-4,6,10,12-tetramethyl-5,11-bis(phenylsulfanyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene is COc1ccc(C2=C3C(C)=C(Sc4ccccc4)C(C)=[N+]3[B-](F)(F)n3c(C)c(Sc4ccccc4)c(C)c32)cc1.
What is the InChIKey of 2,2-difluoro-8-(4-methoxyphenyl)-4,6,10,12-tetramethyl-5,11-bis(phenylsulfanyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The InChIKey is QYXVFLPZJVSYNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29BF2N2OS2/c1-20-29-28(24-16-18-25(38-5)19-17-24)30-21(2)32(40-27-14-10-7-11-15-27)23(4)37(30)33(34,35)36(29)22(3)31(20)39-26-12-8-6-9-13-26/h6-19H,1-5H3.
What are the key properties of 2,2-difluoro-8-(4-methoxyphenyl)-4,6,10,12-tetramethyl-5,11-bis(phenylsulfanyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
2,2-difluoro-8-(4-methoxyphenyl)-4,6,10,12-tetramethyl-5,11-bis(phenylsulfanyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene has a molecular weight of 570.54 g/mol, XLogP of 8.81, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-8-(4-methoxyphenyl)-4,6,10,12-tetramethyl-5,11-bis(phenylsulfanyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene is sourced from PubChem (CID 139052966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).