[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

C25H24BF2N3 — CID 102209451

IUPAC[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
SMILESCC1=CC(c2ccccc2)=[N+]2C1=C(c1ccc(CN)cc1)c1c(C)cc(C)n1[B-]2(F)F
InChIInChI=1S/C25H24BF2N3/c1-16-13-18(3)30-24(16)23(21-11-9-19(15-29)10-12-21)25-17(2)14-22(31(25)26(30,27)28)20-7-5-4-6-8-20/h4-14H,15,29H2,1-3H3
InChIKeyJFPKUVKPSKVPOW-UHFFFAOYSA-N
MW415.30 g/mol
LogP5.02
Rot. Bonds3

About [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

[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 (PubChem CID 102209451) has the molecular formula C25H24BF2N3 and a molecular weight of 415.30 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID102209451
Molecular FormulaC25H24BF2N3
Molecular Weight415.30 g/mol
Exact Mass415.20
IUPAC Name[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
SMILESCC1=CC(c2ccccc2)=[N+]2C1=C(c1ccc(CN)cc1)c1c(C)cc(C)n1[B-]2(F)F
InChIInChI=1S/C25H24BF2N3/c1-16-13-18(3)30-24(16)23(21-11-9-19(15-29)10-12-21)25-17(2)14-22(31(25)26(30,27)28)20-7-5-4-6-8-20/h4-14H,15,29H2,1-3H3
InChIKeyJFPKUVKPSKVPOW-UHFFFAOYSA-N
XLogP5.02
TPSA33.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.30
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Related Compounds

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
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
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
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
4-(2-fluoro-4,6,10,12-tetramethyl-2-phenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)-N,N-dimethylaniline
CID 71495382
2,2-difluoro-4,6,10,12-tetramethyl-8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
CID 50993266
[4-methyl-3-(4-phenylphenyl)phenyl]methanamine
CID 105408962
phenylmethanamine;titanium(2+)
CID 21287655
[4-(5-fluoro-2-methylphenyl)phenyl]methanamine
CID 61026392
2-(4-phenylphenyl)ethanamine;(4-phenylphenyl)methanamine
CID 160539387
phenylmethanamine
CID 19864074
[3-(4-methylphenyl)phenyl]methanamine
CID 1392243

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CC1=CC(c2ccccc2)=[N+]2C1=C(c1ccc(CN)cc1)c1c(C)cc(C)n1[B-]2(F)F.
What is the InChIKey of [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?
The InChIKey is JFPKUVKPSKVPOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BF2N3/c1-16-13-18(3)30-24(16)23(21-11-9-19(15-29)10-12-21)25-17(2)14-22(31(25)26(30,27)28)20-7-5-4-6-8-20/h4-14H,15,29H2,1-3H3.
What are the key properties of [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?
[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 has a molecular weight of 415.30 g/mol, XLogP of 5.02, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 102209451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).