4-(2,2-difluoro-4,10,12-triphenyl-3,8-diaza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-6-yl)-N,N,3,5-tetramethylaniline

C36H31BF2N4 — CID 102184375

IUPAC4-(2,2-difluoro-4,10,12-triphenyl-3,8-diaza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-6-yl)-N,N,3,5-tetramethylaniline
SMILESCc1cc(N(C)C)cc(C)c1-c1cc(-c2ccccc2)n2c1N=C1C(c3ccccc3)=CC(c3ccccc3)=[N+]1[B-]2(F)F
InChIInChI=1S/C36H31BF2N4/c1-24-20-29(41(3)4)21-25(2)34(24)31-23-33(28-18-12-7-13-19-28)43-36(31)40-35-30(26-14-8-5-9-15-26)22-32(42(35)37(43,38)39)27-16-10-6-11-17-27/h5-23H,1-4H3
InChIKeyZWBRYYGCQUVNSW-UHFFFAOYSA-N
MW568.48 g/mol
LogP8.37
Rot. Bonds5

About 4-(2,2-difluoro-4,10,12-triphenyl-3,8-diaza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-6-yl)-N,N,3,5-tetramethylaniline

4-(2,2-difluoro-4,10,12-triphenyl-3,8-diaza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-6-yl)-N,N,3,5-tetramethylaniline (PubChem CID 102184375) has the molecular formula C36H31BF2N4 and a molecular weight of 568.48 g/mol. Its IUPAC name is 4-(2,2-difluoro-4,10,12-triphenyl-3,8-diaza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-6-yl)-N,N,3,5-tetramethylaniline.

Molecular Properties

Compound Name4-(2,2-difluoro-4,10,12-triphenyl-3,8-diaza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-6-yl)-N,N,3,5-tetramethylaniline
PubChem CID102184375
Molecular FormulaC36H31BF2N4
Molecular Weight568.48 g/mol
Exact Mass568.26
IUPAC Name4-(2,2-difluoro-4,10,12-triphenyl-3,8-diaza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-6-yl)-N,N,3,5-tetramethylaniline
SMILESCc1cc(N(C)C)cc(C)c1-c1cc(-c2ccccc2)n2c1N=C1C(c3ccccc3)=CC(c3ccccc3)=[N+]1[B-]2(F)F
InChIInChI=1S/C36H31BF2N4/c1-24-20-29(41(3)4)21-25(2)34(24)31-23-33(28-18-12-7-13-19-28)43-36(31)40-35-30(26-14-8-5-9-15-26)22-32(42(35)37(43,38)39)27-16-10-6-11-17-27/h5-23H,1-4H3
InChIKeyZWBRYYGCQUVNSW-UHFFFAOYSA-N
XLogP8.37
TPSA23.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.48
LogP ≤ 58.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(2,2-difluoro-4,10,12-triphenyl-3,8-diaza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-6-yl)-N,N,3,5-tetramethylaniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoro-4,10,12-triphenyl-3,8-diaza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-6-yl)-N,N,3,5-tetramethylaniline?
The IUPAC name of 4-(2,2-difluoro-4,10,12-triphenyl-3,8-diaza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-6-yl)-N,N,3,5-tetramethylaniline (CID 102184375) is 4-(2,2-difluoro-4,10,12-triphenyl-3,8-diaza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-6-yl)-N,N,3,5-tetramethylaniline.
What is the SMILES notation for 4-(2,2-difluoro-4,10,12-triphenyl-3,8-diaza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-6-yl)-N,N,3,5-tetramethylaniline?
The canonical SMILES for 4-(2,2-difluoro-4,10,12-triphenyl-3,8-diaza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-6-yl)-N,N,3,5-tetramethylaniline is Cc1cc(N(C)C)cc(C)c1-c1cc(-c2ccccc2)n2c1N=C1C(c3ccccc3)=CC(c3ccccc3)=[N+]1[B-]2(F)F.
What is the InChIKey of 4-(2,2-difluoro-4,10,12-triphenyl-3,8-diaza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-6-yl)-N,N,3,5-tetramethylaniline?
The InChIKey is ZWBRYYGCQUVNSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31BF2N4/c1-24-20-29(41(3)4)21-25(2)34(24)31-23-33(28-18-12-7-13-19-28)43-36(31)40-35-30(26-14-8-5-9-15-26)22-32(42(35)37(43,38)39)27-16-10-6-11-17-27/h5-23H,1-4H3.
What are the key properties of 4-(2,2-difluoro-4,10,12-triphenyl-3,8-diaza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-6-yl)-N,N,3,5-tetramethylaniline?
4-(2,2-difluoro-4,10,12-triphenyl-3,8-diaza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-6-yl)-N,N,3,5-tetramethylaniline has a molecular weight of 568.48 g/mol, XLogP of 8.37, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoro-4,10,12-triphenyl-3,8-diaza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-6-yl)-N,N,3,5-tetramethylaniline is sourced from PubChem (CID 102184375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).