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)-N,N-diphenylaniline

C31H28BF2N3 — CID 71623501

IUPAC4-(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)-N,N-diphenylaniline
SMILESCC1=CC(C)=[N+]2C1=C(c1ccc(N(c3ccccc3)c3ccccc3)cc1)c1c(C)cc(C)n1[B-]2(F)F
InChIInChI=1S/C31H28BF2N3/c1-21-19-23(3)36-30(21)29(31-22(2)20-24(4)37(31)32(36,33)34)25-15-17-28(18-16-25)35(26-11-7-5-8-12-26)27-13-9-6-10-14-27/h5-20H,1-4H3
InChIKeyFLBWKBFZVYDTQS-UHFFFAOYSA-N
MW491.39 g/mol
LogP8.00
Rot. Bonds4

About 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)-N,N-diphenylaniline

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)-N,N-diphenylaniline (PubChem CID 71623501) has the molecular formula C31H28BF2N3 and a molecular weight of 491.39 g/mol. Its IUPAC name is 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)-N,N-diphenylaniline.

Molecular Properties

Compound Name4-(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)-N,N-diphenylaniline
PubChem CID71623501
Molecular FormulaC31H28BF2N3
Molecular Weight491.39 g/mol
Exact Mass491.23
IUPAC Name4-(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)-N,N-diphenylaniline
SMILESCC1=CC(C)=[N+]2C1=C(c1ccc(N(c3ccccc3)c3ccccc3)cc1)c1c(C)cc(C)n1[B-]2(F)F
InChIInChI=1S/C31H28BF2N3/c1-21-19-23(3)36-30(21)29(31-22(2)20-24(4)37(31)32(36,33)34)25-15-17-28(18-16-25)35(26-11-7-5-8-12-26)27-13-9-6-10-14-27/h5-20H,1-4H3
InChIKeyFLBWKBFZVYDTQS-UHFFFAOYSA-N
XLogP8.00
TPSA11.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.39
LogP ≤ 58.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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)-N,N-diphenylaniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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)-N,N-diphenylaniline?
The IUPAC name of 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)-N,N-diphenylaniline (CID 71623501) is 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)-N,N-diphenylaniline.
What is the SMILES notation for 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)-N,N-diphenylaniline?
The canonical SMILES for 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)-N,N-diphenylaniline is CC1=CC(C)=[N+]2C1=C(c1ccc(N(c3ccccc3)c3ccccc3)cc1)c1c(C)cc(C)n1[B-]2(F)F.
What is the InChIKey of 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)-N,N-diphenylaniline?
The InChIKey is FLBWKBFZVYDTQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28BF2N3/c1-21-19-23(3)36-30(21)29(31-22(2)20-24(4)37(31)32(36,33)34)25-15-17-28(18-16-25)35(26-11-7-5-8-12-26)27-13-9-6-10-14-27/h5-20H,1-4H3.
What are the key properties of 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)-N,N-diphenylaniline?
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)-N,N-diphenylaniline has a molecular weight of 491.39 g/mol, XLogP of 8.00, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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)-N,N-diphenylaniline is sourced from PubChem (CID 71623501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).