2,2-difluoro-11-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-4,6,8,10,12-pentamethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaene-5-carbaldehyde

C35H34BF2N3O3 — CID 71696908

IUPAC2,2-difluoro-11-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-4,6,8,10,12-pentamethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaene-5-carbaldehyde
SMILESCOc1ccc(N(c2ccc(OC)cc2)c2ccc(-c3c(C)c4n(c3C)[B-](F)(F)[N+]3=C(C)C(C=O)=C(C)C3=C4C)cc2)cc1
InChIInChI=1S/C35H34BF2N3O3/c1-21-32(20-42)24(4)40-34(21)23(3)35-22(2)33(25(5)41(35)36(40,37)38)26-8-10-27(11-9-26)39(28-12-16-30(43-6)17-13-28)29-14-18-31(44-7)19-15-29/h8-20H,1-7H3
InChIKeyGDNAIGYGOPHDOH-UHFFFAOYSA-N
MW593.48 g/mol
LogP8.23
Rot. Bonds7

About 2,2-difluoro-11-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-4,6,8,10,12-pentamethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaene-5-carbaldehyde

2,2-difluoro-11-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-4,6,8,10,12-pentamethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaene-5-carbaldehyde (PubChem CID 71696908) has the molecular formula C35H34BF2N3O3 and a molecular weight of 593.48 g/mol. Its IUPAC name is 2,2-difluoro-11-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-4,6,8,10,12-pentamethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaene-5-carbaldehyde.

Molecular Properties

Compound Name2,2-difluoro-11-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-4,6,8,10,12-pentamethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaene-5-carbaldehyde
PubChem CID71696908
Molecular FormulaC35H34BF2N3O3
Molecular Weight593.48 g/mol
Exact Mass593.27
IUPAC Name2,2-difluoro-11-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-4,6,8,10,12-pentamethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaene-5-carbaldehyde
SMILESCOc1ccc(N(c2ccc(OC)cc2)c2ccc(-c3c(C)c4n(c3C)[B-](F)(F)[N+]3=C(C)C(C=O)=C(C)C3=C4C)cc2)cc1
InChIInChI=1S/C35H34BF2N3O3/c1-21-32(20-42)24(4)40-34(21)23(3)35-22(2)33(25(5)41(35)36(40,37)38)26-8-10-27(11-9-26)39(28-12-16-30(43-6)17-13-28)29-14-18-31(44-7)19-15-29/h8-20H,1-7H3
InChIKeyGDNAIGYGOPHDOH-UHFFFAOYSA-N
XLogP8.23
TPSA46.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.48
LogP ≤ 58.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2,2-difluoro-11-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-4,6,8,10,12-pentamethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaene-5-carbaldehyde with MolForge

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Related Compounds

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
4-(4-Fluorophenyl)-1-(4-methoxyphenyl)-5-phenyl-2-propan-2-ylpyrrole-3-carbaldehyde
CID 19818469
2,2-Difluoro-5,11-bis(2-methoxyphenyl)-4,8,12-triphenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
CID 89929802
2,2-Difluoro-8-(2-methoxyphenyl)-4,6,10,12-tetrakis(4-methylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
CID 158620347
2,2-Difluoro-8-(2-methoxyphenyl)-4,6,10,12-tetraphenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
CID 161137187
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
[2-[2,2-Difluoro-12-(2-methoxyphenyl)-8-phenyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]phenyl]methanol
CID 173619599
difluoro-[5-(4-methoxyphenyl)-2-[(Z)-[5-(4-methoxyphenyl)-3-phenylpyrrol-2-ylidene]methyl]-3-phenylpyrrol-1-yl]borane
CID 173689357
[2-[(Z)-(3,5-diphenylpyrrol-2-ylidene)-(2-methoxyphenyl)methyl]-3,5-diphenylpyrrol-1-yl]-difluoroborane
CID 173936832
4-[8-(4-Tert-butyl-2-methoxyphenyl)-6,10-bis(4-tert-butylphenyl)-2-fluoro-12-(4-formylphenyl)-3-aza-1-azonia-2-boratricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-4-yl]benzaldehyde
CID 174064556
2,2-Difluoro-8-(2-methoxyphenyl)-4,12-bis(4-methylphenyl)-6,10-bis(4-phenylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
CID 174069959

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-11-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-4,6,8,10,12-pentamethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaene-5-carbaldehyde?
The IUPAC name of 2,2-difluoro-11-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-4,6,8,10,12-pentamethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaene-5-carbaldehyde (CID 71696908) is 2,2-difluoro-11-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-4,6,8,10,12-pentamethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaene-5-carbaldehyde.
What is the SMILES notation for 2,2-difluoro-11-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-4,6,8,10,12-pentamethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaene-5-carbaldehyde?
The canonical SMILES for 2,2-difluoro-11-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-4,6,8,10,12-pentamethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaene-5-carbaldehyde is COc1ccc(N(c2ccc(OC)cc2)c2ccc(-c3c(C)c4n(c3C)[B-](F)(F)[N+]3=C(C)C(C=O)=C(C)C3=C4C)cc2)cc1.
What is the InChIKey of 2,2-difluoro-11-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-4,6,8,10,12-pentamethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaene-5-carbaldehyde?
The InChIKey is GDNAIGYGOPHDOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34BF2N3O3/c1-21-32(20-42)24(4)40-34(21)23(3)35-22(2)33(25(5)41(35)36(40,37)38)26-8-10-27(11-9-26)39(28-12-16-30(43-6)17-13-28)29-14-18-31(44-7)19-15-29/h8-20H,1-7H3.
What are the key properties of 2,2-difluoro-11-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-4,6,8,10,12-pentamethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaene-5-carbaldehyde?
2,2-difluoro-11-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-4,6,8,10,12-pentamethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaene-5-carbaldehyde has a molecular weight of 593.48 g/mol, XLogP of 8.23, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-11-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-4,6,8,10,12-pentamethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaene-5-carbaldehyde is sourced from PubChem (CID 71696908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).