8,10-ditert-butyl-3,3-difluoro-4-quinolin-5-yl-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraene

C24H27BF2N2O — CID 58291334

IUPAC8,10-ditert-butyl-3,3-difluoro-4-quinolin-5-yl-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraene
SMILESCC(C)(C)c1cc2c(c(C(C)(C)C)c1)O[B-](F)(F)[N+](c1cccc3ncccc13)=C2
InChIInChI=1S/C24H27BF2N2O/c1-23(2,3)17-13-16-15-29(21-11-7-10-20-18(21)9-8-12-28-20)25(26,27)30-22(16)19(14-17)24(4,5)6/h7-15H,1-6H3
InChIKeyIOQSEYCJCYGNJS-UHFFFAOYSA-N
MW408.30 g/mol
LogP6.36
Rot. Bonds1

About 8,10-ditert-butyl-3,3-difluoro-4-quinolin-5-yl-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraene

8,10-ditert-butyl-3,3-difluoro-4-quinolin-5-yl-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraene (PubChem CID 58291334) has the molecular formula C24H27BF2N2O and a molecular weight of 408.30 g/mol. Its IUPAC name is 8,10-ditert-butyl-3,3-difluoro-4-quinolin-5-yl-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraene.

Molecular Properties

Compound Name8,10-ditert-butyl-3,3-difluoro-4-quinolin-5-yl-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraene
PubChem CID58291334
Molecular FormulaC24H27BF2N2O
Molecular Weight408.30 g/mol
Exact Mass408.22
IUPAC Name8,10-ditert-butyl-3,3-difluoro-4-quinolin-5-yl-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraene
SMILESCC(C)(C)c1cc2c(c(C(C)(C)C)c1)O[B-](F)(F)[N+](c1cccc3ncccc13)=C2
InChIInChI=1S/C24H27BF2N2O/c1-23(2,3)17-13-16-15-29(21-11-7-10-20-18(21)9-8-12-28-20)25(26,27)30-22(16)19(14-17)24(4,5)6/h7-15H,1-6H3
InChIKeyIOQSEYCJCYGNJS-UHFFFAOYSA-N
XLogP6.36
TPSA25.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.30
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 8,10-ditert-butyl-3,3-difluoro-4-quinolin-5-yl-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraene with MolForge

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Related Compounds

2,2-dimethyl-1-quinolin-5-ylpropan-1-one
CID 81220250
bis(4-tert-butylquinoline);ethane;methane
CID 158221775
2,4-dimethyl-3-quinolin-5-ylpentan-3-ol
CID 112743447
2-fluoro-3-methyl-2-quinolin-5-ylbutan-1-amine
CID 112566954
5,8-ditert-butylquinoline;ethane
CID 142102448
N-(3,3-dimethylbutyl)quinolin-5-amine
CID 62965995
5-(3-chloro-4,4-dimethylpentyl)quinoline
CID 81222032
6-(2,4-ditert-butyl-6-methoxyphenyl)quinoline
CID 58028335
5-bromoquinoline;ethane
CID 142484600
N-(2,2-dimethylpropyl)quinolin-5-amine
CID 61326156
2-methylbutan-2-yl 4,4-difluoro-4-quinolin-5-ylbutanoate
CID 164578557
tert-butyl-dimethyl-quinolin-4-ylsilane
CID 132526482

Frequently Asked Questions

What is the IUPAC name of 8,10-ditert-butyl-3,3-difluoro-4-quinolin-5-yl-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraene?
The IUPAC name of 8,10-ditert-butyl-3,3-difluoro-4-quinolin-5-yl-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraene (CID 58291334) is 8,10-ditert-butyl-3,3-difluoro-4-quinolin-5-yl-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraene.
What is the SMILES notation for 8,10-ditert-butyl-3,3-difluoro-4-quinolin-5-yl-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraene?
The canonical SMILES for 8,10-ditert-butyl-3,3-difluoro-4-quinolin-5-yl-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraene is CC(C)(C)c1cc2c(c(C(C)(C)C)c1)O[B-](F)(F)[N+](c1cccc3ncccc13)=C2.
What is the InChIKey of 8,10-ditert-butyl-3,3-difluoro-4-quinolin-5-yl-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraene?
The InChIKey is IOQSEYCJCYGNJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BF2N2O/c1-23(2,3)17-13-16-15-29(21-11-7-10-20-18(21)9-8-12-28-20)25(26,27)30-22(16)19(14-17)24(4,5)6/h7-15H,1-6H3.
What are the key properties of 8,10-ditert-butyl-3,3-difluoro-4-quinolin-5-yl-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraene?
8,10-ditert-butyl-3,3-difluoro-4-quinolin-5-yl-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraene has a molecular weight of 408.30 g/mol, XLogP of 6.36, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8,10-ditert-butyl-3,3-difluoro-4-quinolin-5-yl-2-oxa-4-azonia-3-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraene is sourced from PubChem (CID 58291334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).