8-[4-(2-anthracen-9-ylethynyl)phenyl]-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-pentaene

C35H27BF2N2 — CID 12063321

IUPAC8-[4-(2-anthracen-9-ylethynyl)phenyl]-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-pentaene
SMILESCC1=CC(C)=[N+]2C1=C(c1ccc(C#Cc3c4ccccc4cc4ccccc34)cc1)c1c(C)cc(C)n1[B-]2(F)F
InChIInChI=1S/C35H27BF2N2/c1-22-19-24(3)39-34(22)33(35-23(2)20-25(4)40(35)36(39,37)38)27-16-13-26(14-17-27)15-18-32-30-11-7-5-9-28(30)21-29-10-6-8-12-31(29)32/h5-14,16-17,19-21H,1-4H3
InChIKeyCIWPVAGVYHPEIN-UHFFFAOYSA-N
MW524.42 g/mol
LogP8.24
Rot. Bonds1

About 8-[4-(2-anthracen-9-ylethynyl)phenyl]-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-pentaene

8-[4-(2-anthracen-9-ylethynyl)phenyl]-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-pentaene (PubChem CID 12063321) has the molecular formula C35H27BF2N2 and a molecular weight of 524.42 g/mol. Its IUPAC name is 8-[4-(2-anthracen-9-ylethynyl)phenyl]-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-pentaene.

Molecular Properties

Compound Name8-[4-(2-anthracen-9-ylethynyl)phenyl]-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-pentaene
PubChem CID12063321
Molecular FormulaC35H27BF2N2
Molecular Weight524.42 g/mol
Exact Mass524.22
IUPAC Name8-[4-(2-anthracen-9-ylethynyl)phenyl]-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-pentaene
SMILESCC1=CC(C)=[N+]2C1=C(c1ccc(C#Cc3c4ccccc4cc4ccccc34)cc1)c1c(C)cc(C)n1[B-]2(F)F
InChIInChI=1S/C35H27BF2N2/c1-22-19-24(3)39-34(22)33(35-23(2)20-25(4)40(35)36(39,37)38)27-16-13-26(14-17-27)15-18-32-30-11-7-5-9-28(30)21-29-10-6-8-12-31(29)32/h5-14,16-17,19-21H,1-4H3
InChIKeyCIWPVAGVYHPEIN-UHFFFAOYSA-N
XLogP8.24
TPSA7.94 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.42
LogP ≤ 58.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 8-[4-(2-anthracen-9-ylethynyl)phenyl]-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-pentaene with MolForge

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Related Compounds

4-(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)aniline
CID 46780412
2,2-difluoro-4,6,10,12-tetramethyl-8-(4-thionitrosophenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
CID 144835610
2,2-difluoro-4,6,10,12-tetramethyl-8-(2-methylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
CID 101387968
4-(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)benzene-1,2-diamine
CID 102081742
5-[2-[5,6-bis[2-(2,2-difluoro-4,6,10,12-tetramethyl-8-phenyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl)ethynyl]-3-[2-(2,2-difluoro-4,6,10,12-tetramethyl-8-phenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-5-yl)ethynyl]pyrazin-2-yl]ethynyl]-2,2-difluoro-4,6,10,12-tetramethyl-8-phenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
CID 53304603
4-(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)-3,5-dimethylphenol
CID 164993051
[4-(2,2-difluoro-4,6,10-trimethyl-12-phenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)phenyl]methanamine
CID 102209451
4-(2-fluoro-4,6,10,12-tetramethyl-2-phenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)-N,N-dimethylaniline
CID 71495382
[4-[2-(2,2-difluoro-4,6,10,12-tetramethyl-8-phenyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl)ethynyl]phenyl]-bis(2,4,6-trimethylphenyl)borane
CID 56651885
4,6,10,12-tetramethyl-8-phenylspiro[3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene-2,8'-8-boranuidatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene]
CID 139095772
4,6,10,12-tetramethyl-8-phenyl-2,2-bis(prop-2-ynoxy)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
CID 139142899
[4-(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)-3,5-dimethylphenyl] 3-perylen-3-ylpropanoate
CID 155711160

Frequently Asked Questions

What is the IUPAC name of 8-[4-(2-anthracen-9-ylethynyl)phenyl]-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-pentaene?
The IUPAC name of 8-[4-(2-anthracen-9-ylethynyl)phenyl]-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-pentaene (CID 12063321) is 8-[4-(2-anthracen-9-ylethynyl)phenyl]-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-pentaene.
What is the SMILES notation for 8-[4-(2-anthracen-9-ylethynyl)phenyl]-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-pentaene?
The canonical SMILES for 8-[4-(2-anthracen-9-ylethynyl)phenyl]-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-pentaene is CC1=CC(C)=[N+]2C1=C(c1ccc(C#Cc3c4ccccc4cc4ccccc34)cc1)c1c(C)cc(C)n1[B-]2(F)F.
What is the InChIKey of 8-[4-(2-anthracen-9-ylethynyl)phenyl]-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-pentaene?
The InChIKey is CIWPVAGVYHPEIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H27BF2N2/c1-22-19-24(3)39-34(22)33(35-23(2)20-25(4)40(35)36(39,37)38)27-16-13-26(14-17-27)15-18-32-30-11-7-5-9-28(30)21-29-10-6-8-12-31(29)32/h5-14,16-17,19-21H,1-4H3.
What are the key properties of 8-[4-(2-anthracen-9-ylethynyl)phenyl]-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-pentaene?
8-[4-(2-anthracen-9-ylethynyl)phenyl]-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-pentaene has a molecular weight of 524.42 g/mol, XLogP of 8.24, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(2-anthracen-9-ylethynyl)phenyl]-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-pentaene is sourced from PubChem (CID 12063321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).