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

C25H25BN2O2 — CID 139142899

IUPAC4,6,10,12-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
SMILESC#CCO[B-]1(OCC#C)n2c(C)cc(C)c2C(c2ccccc2)=C2C(C)=CC(C)=[N+]21
InChIInChI=1S/C25H25BN2O2/c1-7-14-29-26(30-15-8-2)27-20(5)16-18(3)24(27)23(22-12-10-9-11-13-22)25-19(4)17-21(6)28(25)26/h1-2,9-13,16-17H,14-15H2,3-6H3
InChIKeyBURYSRYFPOQWSL-UHFFFAOYSA-N
MW396.30 g/mol
LogP3.89
Rot. Bonds5

About 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

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 (PubChem CID 139142899) has the molecular formula C25H25BN2O2 and a molecular weight of 396.30 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4,6,10,12-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
PubChem CID139142899
Molecular FormulaC25H25BN2O2
Molecular Weight396.30 g/mol
Exact Mass396.20
IUPAC Name4,6,10,12-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
SMILESC#CCO[B-]1(OCC#C)n2c(C)cc(C)c2C(c2ccccc2)=C2C(C)=CC(C)=[N+]21
InChIInChI=1S/C25H25BN2O2/c1-7-14-29-26(30-15-8-2)27-20(5)16-18(3)24(27)23(22-12-10-9-11-13-22)25-19(4)17-21(6)28(25)26/h1-2,9-13,16-17H,14-15H2,3-6H3
InChIKeyBURYSRYFPOQWSL-UHFFFAOYSA-N
XLogP3.89
TPSA26.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.30
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-(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)phenol
CID 139137151
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-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
[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
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
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-(2,2-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
2,2-difluoro-4,6,8-trimethyl-12-phenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
CID 54770086
5-phenyl-2-(prop-2-ynoxymethyl)pyrimidine
CID 14434930
5-methyl-2-methylidene-3-nitro-6-phenyl-1-prop-2-ynoxypyridine
CID 158222451

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C#CCO[B-]1(OCC#C)n2c(C)cc(C)c2C(c2ccccc2)=C2C(C)=CC(C)=[N+]21.
What is the InChIKey of 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?
The InChIKey is BURYSRYFPOQWSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BN2O2/c1-7-14-29-26(30-15-8-2)27-20(5)16-18(3)24(27)23(22-12-10-9-11-13-22)25-19(4)17-21(6)28(25)26/h1-2,9-13,16-17H,14-15H2,3-6H3.
What are the key properties of 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?
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 has a molecular weight of 396.30 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139142899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).