5-(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)-2-hydroxy-6-methyl-3-propan-2-ylbenzaldehyde

C24H27BF2N2O2 — CID 139192761

IUPAC5-(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)-2-hydroxy-6-methyl-3-propan-2-ylbenzaldehyde
SMILESCC1=CC(C)=[N+]2C1=C(c1cc(C(C)C)c(O)c(C=O)c1C)c1c(C)cc(C)n1[B-]2(F)F
InChIInChI=1S/C24H27BF2N2O2/c1-12(2)18-10-19(17(7)20(11-30)24(18)31)21-22-13(3)8-15(5)28(22)25(26,27)29-16(6)9-14(4)23(21)29/h8-12,31H,1-7H3
InChIKeyMKYDKYPUGJYEEX-UHFFFAOYSA-N
MW424.30 g/mol
LogP5.48
Rot. Bonds3

About 5-(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)-2-hydroxy-6-methyl-3-propan-2-ylbenzaldehyde

5-(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)-2-hydroxy-6-methyl-3-propan-2-ylbenzaldehyde (PubChem CID 139192761) has the molecular formula C24H27BF2N2O2 and a molecular weight of 424.30 g/mol. Its IUPAC name is 5-(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)-2-hydroxy-6-methyl-3-propan-2-ylbenzaldehyde.

Molecular Properties

Compound Name5-(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)-2-hydroxy-6-methyl-3-propan-2-ylbenzaldehyde
PubChem CID139192761
Molecular FormulaC24H27BF2N2O2
Molecular Weight424.30 g/mol
Exact Mass424.21
IUPAC Name5-(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)-2-hydroxy-6-methyl-3-propan-2-ylbenzaldehyde
SMILESCC1=CC(C)=[N+]2C1=C(c1cc(C(C)C)c(O)c(C=O)c1C)c1c(C)cc(C)n1[B-]2(F)F
InChIInChI=1S/C24H27BF2N2O2/c1-12(2)18-10-19(17(7)20(11-30)24(18)31)21-22-13(3)8-15(5)28(22)25(26,27)29-16(6)9-14(4)23(21)29/h8-12,31H,1-7H3
InChIKeyMKYDKYPUGJYEEX-UHFFFAOYSA-N
XLogP5.48
TPSA45.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.30
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-(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)-2-hydroxy-6-methyl-3-propan-2-ylbenzaldehyde with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(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)-2-hydroxy-6-methyl-3-propan-2-ylbenzaldehyde?
The IUPAC name of 5-(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)-2-hydroxy-6-methyl-3-propan-2-ylbenzaldehyde (CID 139192761) is 5-(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)-2-hydroxy-6-methyl-3-propan-2-ylbenzaldehyde.
What is the SMILES notation for 5-(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)-2-hydroxy-6-methyl-3-propan-2-ylbenzaldehyde?
The canonical SMILES for 5-(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)-2-hydroxy-6-methyl-3-propan-2-ylbenzaldehyde is CC1=CC(C)=[N+]2C1=C(c1cc(C(C)C)c(O)c(C=O)c1C)c1c(C)cc(C)n1[B-]2(F)F.
What is the InChIKey of 5-(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)-2-hydroxy-6-methyl-3-propan-2-ylbenzaldehyde?
The InChIKey is MKYDKYPUGJYEEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BF2N2O2/c1-12(2)18-10-19(17(7)20(11-30)24(18)31)21-22-13(3)8-15(5)28(22)25(26,27)29-16(6)9-14(4)23(21)29/h8-12,31H,1-7H3.
What are the key properties of 5-(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)-2-hydroxy-6-methyl-3-propan-2-ylbenzaldehyde?
5-(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)-2-hydroxy-6-methyl-3-propan-2-ylbenzaldehyde has a molecular weight of 424.30 g/mol, XLogP of 5.48, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(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)-2-hydroxy-6-methyl-3-propan-2-ylbenzaldehyde is sourced from PubChem (CID 139192761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).