3-[2-(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)ethenyl]-10,11-didehydro-8,9-dihydro-6H-cycloocta[g]chromene-2,7-dione

C30H25BF2N2O3 — CID 123381238

IUPAC3-[2-(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)ethenyl]-10,11-didehydro-8,9-dihydro-6H-cycloocta[g]chromene-2,7-dione
SMILESCC1=CC(C)=[N+]2C1=C(C=Cc1cc3cc4c(cc3oc1=O)C#CCCC(=O)C4)c1c(C)cc(C)n1[B-]2(F)F
InChIInChI=1S/C30H25BF2N2O3/c1-17-11-19(3)34-28(17)26(29-18(2)12-20(4)35(29)31(34,32)33)10-9-22-13-24-14-23-15-25(36)8-6-5-7-21(23)16-27(24)38-30(22)37/h9-14,16H,6,8,15H2,1-4H3
InChIKeyFWRVXSUPHQVLRB-UHFFFAOYSA-N
MW510.35 g/mol
LogP5.56
Rot. Bonds2

About 3-[2-(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)ethenyl]-10,11-didehydro-8,9-dihydro-6H-cycloocta[g]chromene-2,7-dione

3-[2-(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)ethenyl]-10,11-didehydro-8,9-dihydro-6H-cycloocta[g]chromene-2,7-dione (PubChem CID 123381238) has the molecular formula C30H25BF2N2O3 and a molecular weight of 510.35 g/mol. Its IUPAC name is 3-[2-(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)ethenyl]-10,11-didehydro-8,9-dihydro-6H-cycloocta[g]chromene-2,7-dione.

Molecular Properties

Compound Name3-[2-(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)ethenyl]-10,11-didehydro-8,9-dihydro-6H-cycloocta[g]chromene-2,7-dione
PubChem CID123381238
Molecular FormulaC30H25BF2N2O3
Molecular Weight510.35 g/mol
Exact Mass510.19
IUPAC Name3-[2-(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)ethenyl]-10,11-didehydro-8,9-dihydro-6H-cycloocta[g]chromene-2,7-dione
SMILESCC1=CC(C)=[N+]2C1=C(C=Cc1cc3cc4c(cc3oc1=O)C#CCCC(=O)C4)c1c(C)cc(C)n1[B-]2(F)F
InChIInChI=1S/C30H25BF2N2O3/c1-17-11-19(3)34-28(17)26(29-18(2)12-20(4)35(29)31(34,32)33)10-9-22-13-24-14-23-15-25(36)8-6-5-7-21(23)16-27(24)38-30(22)37/h9-14,16H,6,8,15H2,1-4H3
InChIKeyFWRVXSUPHQVLRB-UHFFFAOYSA-N
XLogP5.56
TPSA55.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.35
LogP ≤ 55.56
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-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)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-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)ethenyl]-10,11-didehydro-8,9-dihydro-6H-cycloocta[g]chromene-2,7-dione?
The IUPAC name of 3-[2-(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)ethenyl]-10,11-didehydro-8,9-dihydro-6H-cycloocta[g]chromene-2,7-dione (CID 123381238) is 3-[2-(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)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-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)ethenyl]-10,11-didehydro-8,9-dihydro-6H-cycloocta[g]chromene-2,7-dione?
The canonical SMILES for 3-[2-(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)ethenyl]-10,11-didehydro-8,9-dihydro-6H-cycloocta[g]chromene-2,7-dione is CC1=CC(C)=[N+]2C1=C(C=Cc1cc3cc4c(cc3oc1=O)C#CCCC(=O)C4)c1c(C)cc(C)n1[B-]2(F)F.
What is the InChIKey of 3-[2-(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)ethenyl]-10,11-didehydro-8,9-dihydro-6H-cycloocta[g]chromene-2,7-dione?
The InChIKey is FWRVXSUPHQVLRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25BF2N2O3/c1-17-11-19(3)34-28(17)26(29-18(2)12-20(4)35(29)31(34,32)33)10-9-22-13-24-14-23-15-25(36)8-6-5-7-21(23)16-27(24)38-30(22)37/h9-14,16H,6,8,15H2,1-4H3.
What are the key properties of 3-[2-(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)ethenyl]-10,11-didehydro-8,9-dihydro-6H-cycloocta[g]chromene-2,7-dione?
3-[2-(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)ethenyl]-10,11-didehydro-8,9-dihydro-6H-cycloocta[g]chromene-2,7-dione has a molecular weight of 510.35 g/mol, XLogP of 5.56, 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-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)ethenyl]-10,11-didehydro-8,9-dihydro-6H-cycloocta[g]chromene-2,7-dione is sourced from PubChem (CID 123381238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).