3-[2-(2,2-difluoro-6,10,12-trimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)ethenyl]-10,11-didehydro-8,9-dihydro-6H-cycloocta[g]chromene-2,7-dione

C29H23BF2N2O3 — CID 123527670

IUPAC3-[2-(2,2-difluoro-6,10,12-trimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)ethenyl]-10,11-didehydro-8,9-dihydro-6H-cycloocta[g]chromene-2,7-dione
SMILESCC1=CC(C=Cc2cc3cc4c(cc3oc2=O)C#CCCC(=O)C4)=[N+]2C1=Cc1c(C)cc(C)n1[B-]2(F)F
InChIInChI=1S/C29H23BF2N2O3/c1-17-10-19(3)33-26(17)16-27-18(2)11-24(34(27)30(33,31)32)9-8-21-12-23-13-22-14-25(35)7-5-4-6-20(22)15-28(23)37-29(21)36/h8-13,15-16H,5,7,14H2,1-3H3
InChIKeyIJHWRDDKQHLNML-UHFFFAOYSA-N
MW496.32 g/mol
LogP5.17
Rot. Bonds2

About 3-[2-(2,2-difluoro-6,10,12-trimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)ethenyl]-10,11-didehydro-8,9-dihydro-6H-cycloocta[g]chromene-2,7-dione

3-[2-(2,2-difluoro-6,10,12-trimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)ethenyl]-10,11-didehydro-8,9-dihydro-6H-cycloocta[g]chromene-2,7-dione (PubChem CID 123527670) has the molecular formula C29H23BF2N2O3 and a molecular weight of 496.32 g/mol. Its IUPAC name is 3-[2-(2,2-difluoro-6,10,12-trimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)ethenyl]-10,11-didehydro-8,9-dihydro-6H-cycloocta[g]chromene-2,7-dione.

Molecular Properties

Compound Name3-[2-(2,2-difluoro-6,10,12-trimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)ethenyl]-10,11-didehydro-8,9-dihydro-6H-cycloocta[g]chromene-2,7-dione
PubChem CID123527670
Molecular FormulaC29H23BF2N2O3
Molecular Weight496.32 g/mol
Exact Mass496.18
IUPAC Name3-[2-(2,2-difluoro-6,10,12-trimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)ethenyl]-10,11-didehydro-8,9-dihydro-6H-cycloocta[g]chromene-2,7-dione
SMILESCC1=CC(C=Cc2cc3cc4c(cc3oc2=O)C#CCCC(=O)C4)=[N+]2C1=Cc1c(C)cc(C)n1[B-]2(F)F
InChIInChI=1S/C29H23BF2N2O3/c1-17-10-19(3)33-26(17)16-27-18(2)11-24(34(27)30(33,31)32)9-8-21-12-23-13-22-14-25(35)7-5-4-6-20(22)15-28(23)37-29(21)36/h8-13,15-16H,5,7,14H2,1-3H3
InChIKeyIJHWRDDKQHLNML-UHFFFAOYSA-N
XLogP5.17
TPSA55.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.32
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[2-(2,2-difluoro-6,10,12-trimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)ethenyl]-10,11-didehydro-8,9-dihydro-6H-cycloocta[g]chromene-2,7-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,2-difluoro-6,10,12-trimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)ethenyl]-10,11-didehydro-8,9-dihydro-6H-cycloocta[g]chromene-2,7-dione?
The IUPAC name of 3-[2-(2,2-difluoro-6,10,12-trimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)ethenyl]-10,11-didehydro-8,9-dihydro-6H-cycloocta[g]chromene-2,7-dione (CID 123527670) is 3-[2-(2,2-difluoro-6,10,12-trimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)ethenyl]-10,11-didehydro-8,9-dihydro-6H-cycloocta[g]chromene-2,7-dione.
What is the SMILES notation for 3-[2-(2,2-difluoro-6,10,12-trimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)ethenyl]-10,11-didehydro-8,9-dihydro-6H-cycloocta[g]chromene-2,7-dione?
The canonical SMILES for 3-[2-(2,2-difluoro-6,10,12-trimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)ethenyl]-10,11-didehydro-8,9-dihydro-6H-cycloocta[g]chromene-2,7-dione is CC1=CC(C=Cc2cc3cc4c(cc3oc2=O)C#CCCC(=O)C4)=[N+]2C1=Cc1c(C)cc(C)n1[B-]2(F)F.
What is the InChIKey of 3-[2-(2,2-difluoro-6,10,12-trimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)ethenyl]-10,11-didehydro-8,9-dihydro-6H-cycloocta[g]chromene-2,7-dione?
The InChIKey is IJHWRDDKQHLNML-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23BF2N2O3/c1-17-10-19(3)33-26(17)16-27-18(2)11-24(34(27)30(33,31)32)9-8-21-12-23-13-22-14-25(35)7-5-4-6-20(22)15-28(23)37-29(21)36/h8-13,15-16H,5,7,14H2,1-3H3.
What are the key properties of 3-[2-(2,2-difluoro-6,10,12-trimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)ethenyl]-10,11-didehydro-8,9-dihydro-6H-cycloocta[g]chromene-2,7-dione?
3-[2-(2,2-difluoro-6,10,12-trimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)ethenyl]-10,11-didehydro-8,9-dihydro-6H-cycloocta[g]chromene-2,7-dione has a molecular weight of 496.32 g/mol, XLogP of 5.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,2-difluoro-6,10,12-trimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)ethenyl]-10,11-didehydro-8,9-dihydro-6H-cycloocta[g]chromene-2,7-dione is sourced from PubChem (CID 123527670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).