4-(2,2-difluoro-4,6,8,10,12-pentamethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl)-N,N-bis(4-methoxyphenyl)aniline

C34H34BF2N3O2 — CID 71696906

IUPAC4-(2,2-difluoro-4,6,8,10,12-pentamethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl)-N,N-bis(4-methoxyphenyl)aniline
SMILESCOc1ccc(N(c2ccc(OC)cc2)c2ccc(C3=C(C)C4=C(C)c5c(C)cc(C)n5[B-](F)(F)[N+]4=C3C)cc2)cc1
InChIInChI=1S/C34H34BF2N3O2/c1-21-20-22(2)39-33(21)24(4)34-23(3)32(25(5)40(34)35(39,36)37)26-8-10-27(11-9-26)38(28-12-16-30(41-6)17-13-28)29-14-18-31(42-7)19-15-29/h8-20H,1-7H3
InChIKeyJDOYYPDJEUMWHP-UHFFFAOYSA-N
MW565.47 g/mol
LogP8.52
Rot. Bonds6

About 4-(2,2-difluoro-4,6,8,10,12-pentamethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl)-N,N-bis(4-methoxyphenyl)aniline

4-(2,2-difluoro-4,6,8,10,12-pentamethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl)-N,N-bis(4-methoxyphenyl)aniline (PubChem CID 71696906) has the molecular formula C34H34BF2N3O2 and a molecular weight of 565.47 g/mol. Its IUPAC name is 4-(2,2-difluoro-4,6,8,10,12-pentamethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl)-N,N-bis(4-methoxyphenyl)aniline.

Molecular Properties

Compound Name4-(2,2-difluoro-4,6,8,10,12-pentamethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl)-N,N-bis(4-methoxyphenyl)aniline
PubChem CID71696906
Molecular FormulaC34H34BF2N3O2
Molecular Weight565.47 g/mol
Exact Mass565.27
IUPAC Name4-(2,2-difluoro-4,6,8,10,12-pentamethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl)-N,N-bis(4-methoxyphenyl)aniline
SMILESCOc1ccc(N(c2ccc(OC)cc2)c2ccc(C3=C(C)C4=C(C)c5c(C)cc(C)n5[B-](F)(F)[N+]4=C3C)cc2)cc1
InChIInChI=1S/C34H34BF2N3O2/c1-21-20-22(2)39-33(21)24(4)34-23(3)32(25(5)40(34)35(39,36)37)26-8-10-27(11-9-26)38(28-12-16-30(41-6)17-13-28)29-14-18-31(42-7)19-15-29/h8-20H,1-7H3
InChIKeyJDOYYPDJEUMWHP-UHFFFAOYSA-N
XLogP8.52
TPSA29.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.47
LogP ≤ 58.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(2,2-difluoro-4,6,8,10,12-pentamethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl)-N,N-bis(4-methoxyphenyl)aniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoro-4,6,8,10,12-pentamethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl)-N,N-bis(4-methoxyphenyl)aniline?
The IUPAC name of 4-(2,2-difluoro-4,6,8,10,12-pentamethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl)-N,N-bis(4-methoxyphenyl)aniline (CID 71696906) is 4-(2,2-difluoro-4,6,8,10,12-pentamethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl)-N,N-bis(4-methoxyphenyl)aniline.
What is the SMILES notation for 4-(2,2-difluoro-4,6,8,10,12-pentamethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl)-N,N-bis(4-methoxyphenyl)aniline?
The canonical SMILES for 4-(2,2-difluoro-4,6,8,10,12-pentamethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl)-N,N-bis(4-methoxyphenyl)aniline is COc1ccc(N(c2ccc(OC)cc2)c2ccc(C3=C(C)C4=C(C)c5c(C)cc(C)n5[B-](F)(F)[N+]4=C3C)cc2)cc1.
What is the InChIKey of 4-(2,2-difluoro-4,6,8,10,12-pentamethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl)-N,N-bis(4-methoxyphenyl)aniline?
The InChIKey is JDOYYPDJEUMWHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34BF2N3O2/c1-21-20-22(2)39-33(21)24(4)34-23(3)32(25(5)40(34)35(39,36)37)26-8-10-27(11-9-26)38(28-12-16-30(41-6)17-13-28)29-14-18-31(42-7)19-15-29/h8-20H,1-7H3.
What are the key properties of 4-(2,2-difluoro-4,6,8,10,12-pentamethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl)-N,N-bis(4-methoxyphenyl)aniline?
4-(2,2-difluoro-4,6,8,10,12-pentamethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl)-N,N-bis(4-methoxyphenyl)aniline has a molecular weight of 565.47 g/mol, XLogP of 8.52, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoro-4,6,8,10,12-pentamethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl)-N,N-bis(4-methoxyphenyl)aniline is sourced from PubChem (CID 71696906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).