2,2-difluoro-4,12-bis[(E)-2-(4-methoxyphenyl)ethenyl]-6,10-dimethyl-8-propan-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene

C32H33BF2N2O2 — CID 163232787

IUPAC2,2-difluoro-4,12-bis[(E)-2-(4-methoxyphenyl)ethenyl]-6,10-dimethyl-8-propan-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
SMILESCOc1ccc(/C=C/C2=[N+]3C(=C(C(C)C)c4c(C)cc(/C=C/c5ccc(OC)cc5)n4[B-]3(F)F)C(C)=C2)cc1
InChIInChI=1S/C32H33BF2N2O2/c1-21(2)30-31-22(3)19-26(13-7-24-9-15-28(38-5)16-10-24)36(31)33(34,35)37-27(20-23(4)32(30)37)14-8-25-11-17-29(39-6)18-12-25/h7-21H,1-6H3/b13-7+,14-8+
InChIKeyFDXVAZCAGAFZKB-FNCQTZNRSA-N
MW526.44 g/mol
LogP7.71
Rot. Bonds7

About 2,2-difluoro-4,12-bis[(E)-2-(4-methoxyphenyl)ethenyl]-6,10-dimethyl-8-propan-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene

2,2-difluoro-4,12-bis[(E)-2-(4-methoxyphenyl)ethenyl]-6,10-dimethyl-8-propan-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (PubChem CID 163232787) has the molecular formula C32H33BF2N2O2 and a molecular weight of 526.44 g/mol. Its IUPAC name is 2,2-difluoro-4,12-bis[(E)-2-(4-methoxyphenyl)ethenyl]-6,10-dimethyl-8-propan-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene.

Molecular Properties

Compound Name2,2-difluoro-4,12-bis[(E)-2-(4-methoxyphenyl)ethenyl]-6,10-dimethyl-8-propan-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
PubChem CID163232787
Molecular FormulaC32H33BF2N2O2
Molecular Weight526.44 g/mol
Exact Mass526.26
IUPAC Name2,2-difluoro-4,12-bis[(E)-2-(4-methoxyphenyl)ethenyl]-6,10-dimethyl-8-propan-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
SMILESCOc1ccc(/C=C/C2=[N+]3C(=C(C(C)C)c4c(C)cc(/C=C/c5ccc(OC)cc5)n4[B-]3(F)F)C(C)=C2)cc1
InChIInChI=1S/C32H33BF2N2O2/c1-21(2)30-31-22(3)19-26(13-7-24-9-15-28(38-5)16-10-24)36(31)33(34,35)37-27(20-23(4)32(30)37)14-8-25-11-17-29(39-6)18-12-25/h7-21H,1-6H3/b13-7+,14-8+
InChIKeyFDXVAZCAGAFZKB-FNCQTZNRSA-N
XLogP7.71
TPSA26.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.44
LogP ≤ 57.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,2-difluoro-4,12-bis[(E)-2-(4-methoxyphenyl)ethenyl]-6,10-dimethyl-8-propan-2-yl-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

2,2-Difluoro-5,11-diiodo-8-(4-methoxyphenyl)-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 145987396
Bodilisant
CID 71528209
2,6-Bis(4-methoxyphenyl)pyridine
CID 740843
2,2-difluoro-5,11-diiodo-4,12-bis[(E)-2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethenyl]-6,10-dimethyl-8-[4-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]phenyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
CID 72713737
N-[2-[16,16-difluoro-5-methoxy-14-[(E)-2-(4-methoxyphenyl)ethenyl]-15-aza-1-azonia-16-boranuidatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,5,7,9,11,13-heptaen-8-yl]ethyl]acetamide
CID 76317510
N-[2-[16,16-difluoro-5-methoxy-14-(4-methoxyphenyl)-15-aza-1-azonia-16-boranuidatetracyclo[7.7.0.02,7.011,15]hexadeca-1,3,5,7,9,11,13-heptaen-8-yl]ethyl]acetamide
CID 76317511
4,12-bis[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-2,2-difluoro-5,11-diiodo-6,10-dimethyl-8-phenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
CID 145979712
8-[4-(8-Bromooctoxy)phenyl]-2,2-difluoro-5,11-diiodo-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 162655383
2,2-Difluoro-11-iodo-4,12-bis(4-methoxyphenyl)-6,10-diphenyl-3,8-diaza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
CID 162659301
8-[4-(4-Bromobutoxy)phenyl]-2,2-difluoro-5,11-diiodo-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 162666592
4-[(E)-2-[2,2-difluoro-4,12-bis[(E)-2-(4-methoxyphenyl)ethenyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl]ethenyl]-N,N-dimethylaniline
CID 168273725
4-[(E)-2-[2,2-difluoro-12-[(E)-2-(4-methoxyphenyl)ethenyl]-4-methyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl]ethenyl]-N,N-dimethylaniline
CID 168289909

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-4,12-bis[(E)-2-(4-methoxyphenyl)ethenyl]-6,10-dimethyl-8-propan-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The IUPAC name of 2,2-difluoro-4,12-bis[(E)-2-(4-methoxyphenyl)ethenyl]-6,10-dimethyl-8-propan-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (CID 163232787) is 2,2-difluoro-4,12-bis[(E)-2-(4-methoxyphenyl)ethenyl]-6,10-dimethyl-8-propan-2-yl-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 2,2-difluoro-4,12-bis[(E)-2-(4-methoxyphenyl)ethenyl]-6,10-dimethyl-8-propan-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The canonical SMILES for 2,2-difluoro-4,12-bis[(E)-2-(4-methoxyphenyl)ethenyl]-6,10-dimethyl-8-propan-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene is COc1ccc(/C=C/C2=[N+]3C(=C(C(C)C)c4c(C)cc(/C=C/c5ccc(OC)cc5)n4[B-]3(F)F)C(C)=C2)cc1.
What is the InChIKey of 2,2-difluoro-4,12-bis[(E)-2-(4-methoxyphenyl)ethenyl]-6,10-dimethyl-8-propan-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The InChIKey is FDXVAZCAGAFZKB-FNCQTZNRSA-N. The full InChI is InChI=1S/C32H33BF2N2O2/c1-21(2)30-31-22(3)19-26(13-7-24-9-15-28(38-5)16-10-24)36(31)33(34,35)37-27(20-23(4)32(30)37)14-8-25-11-17-29(39-6)18-12-25/h7-21H,1-6H3/b13-7+,14-8+.
What are the key properties of 2,2-difluoro-4,12-bis[(E)-2-(4-methoxyphenyl)ethenyl]-6,10-dimethyl-8-propan-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
2,2-difluoro-4,12-bis[(E)-2-(4-methoxyphenyl)ethenyl]-6,10-dimethyl-8-propan-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene has a molecular weight of 526.44 g/mol, XLogP of 7.71, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-4,12-bis[(E)-2-(4-methoxyphenyl)ethenyl]-6,10-dimethyl-8-propan-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene is sourced from PubChem (CID 163232787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).