2,2-difluoro-4,6,8-trimethyl-12-phenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene

C18H17BF2N2 — CID 54770086

IUPAC2,2-difluoro-4,6,8-trimethyl-12-phenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
SMILESCC1=C2C=CC(c3ccccc3)=[N+]2[B-](F)(F)n2c(C)cc(C)c21
InChIInChI=1S/C18H17BF2N2/c1-12-11-13(2)22-18(12)14(3)16-9-10-17(23(16)19(22,20)21)15-7-5-4-6-8-15/h4-11H,1-3H3
InChIKeyNWFRDUDNDBOXIC-UHFFFAOYSA-N
MW310.16 g/mol
LogP4.14
Rot. Bonds1

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

2,2-difluoro-4,6,8-trimethyl-12-phenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (PubChem CID 54770086) has the molecular formula C18H17BF2N2 and a molecular weight of 310.16 g/mol. Its IUPAC name is 2,2-difluoro-4,6,8-trimethyl-12-phenyl-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-4,6,8-trimethyl-12-phenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
PubChem CID54770086
Molecular FormulaC18H17BF2N2
Molecular Weight310.16 g/mol
Exact Mass310.15
IUPAC Name2,2-difluoro-4,6,8-trimethyl-12-phenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
SMILESCC1=C2C=CC(c3ccccc3)=[N+]2[B-](F)(F)n2c(C)cc(C)c21
InChIInChI=1S/C18H17BF2N2/c1-12-11-13(2)22-18(12)14(3)16-9-10-17(23(16)19(22,20)21)15-7-5-4-6-8-15/h4-11H,1-3H3
InChIKeyNWFRDUDNDBOXIC-UHFFFAOYSA-N
XLogP4.14
TPSA7.94 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.16
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2,2-difluoro-4,6,8-trimethyl-12-phenyl-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

[4-(2,2-difluoro-4,6,10-trimethyl-12-phenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)phenyl]methanamine
CID 102209451
2,2-difluoro-4,6,10,12-tetramethyl-8-(2-methylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
CID 101387968
[4-[2-(2,2-difluoro-4,6,10,12-tetramethyl-8-phenyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl)ethynyl]phenyl]-bis(2,4,6-trimethylphenyl)borane
CID 56651885
4-(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)aniline
CID 46780412
5-[2-[5,6-bis[2-(2,2-difluoro-4,6,10,12-tetramethyl-8-phenyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl)ethynyl]-3-[2-(2,2-difluoro-4,6,10,12-tetramethyl-8-phenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-5-yl)ethynyl]pyrazin-2-yl]ethynyl]-2,2-difluoro-4,6,10,12-tetramethyl-8-phenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
CID 53304603
4-(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)benzene-1,2-diamine
CID 102081742
15-(2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)pentadecanoic acid
CID 156588965
8-ethyl-2,2-difluoro-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 14766992
2,2-difluoro-4,6,10,12-tetramethyl-8-(4-thionitrosophenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
CID 144835610
8-[4-(2-anthracen-9-ylethynyl)phenyl]-2,2-difluoro-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 12063321
2,2-difluoro-8-(2-methoxy-3-methylphenyl)-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 102082107
4,6,10,12-tetramethyl-8-phenylspiro[3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene-2,8'-8-boranuidatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene]
CID 139095772

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-4,6,8-trimethyl-12-phenyl-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-4,6,8-trimethyl-12-phenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (CID 54770086) is 2,2-difluoro-4,6,8-trimethyl-12-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 2,2-difluoro-4,6,8-trimethyl-12-phenyl-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-4,6,8-trimethyl-12-phenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene is CC1=C2C=CC(c3ccccc3)=[N+]2[B-](F)(F)n2c(C)cc(C)c21.
What is the InChIKey of 2,2-difluoro-4,6,8-trimethyl-12-phenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The InChIKey is NWFRDUDNDBOXIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BF2N2/c1-12-11-13(2)22-18(12)14(3)16-9-10-17(23(16)19(22,20)21)15-7-5-4-6-8-15/h4-11H,1-3H3.
What are the key properties of 2,2-difluoro-4,6,8-trimethyl-12-phenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
2,2-difluoro-4,6,8-trimethyl-12-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 310.16 g/mol, XLogP of 4.14, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-4,6,8-trimethyl-12-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 54770086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).