4-(2,2-difluoro-4,6,8,10,12-pentamethyl-11-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-5-yl)-N,N-bis(4-hexoxyphenyl)aniline

C48H56BF2N3O2S — CID 71697076

IUPAC4-(2,2-difluoro-4,6,8,10,12-pentamethyl-11-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-5-yl)-N,N-bis(4-hexoxyphenyl)aniline
SMILESCCCCCCOc1ccc(N(c2ccc(OCCCCCC)cc2)c2ccc(-c3c(C)c4n(c3C)[B-](F)(F)[N+]3=C(C)C(c5cccs5)=C(C)C3=C4C)cc2)cc1
InChIInChI=1S/C48H56BF2N3O2S/c1-8-10-12-14-30-55-42-26-22-40(23-27-42)52(41-24-28-43(29-25-41)56-31-15-13-11-9-2)39-20-18-38(19-21-39)45-33(3)47-35(5)48-34(4)46(44-17-16-32-57-44)37(7)54(48)49(50,51)53(47)36(45)6/h16-29,32H,8-15,30-31H2,1-7H3
InChIKeyCJLLAHVVLOHMFY-UHFFFAOYSA-N
MW787.87 g/mol
LogP14.15
Rot. Bonds17

About 4-(2,2-difluoro-4,6,8,10,12-pentamethyl-11-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-5-yl)-N,N-bis(4-hexoxyphenyl)aniline

4-(2,2-difluoro-4,6,8,10,12-pentamethyl-11-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-5-yl)-N,N-bis(4-hexoxyphenyl)aniline (PubChem CID 71697076) has the molecular formula C48H56BF2N3O2S and a molecular weight of 787.87 g/mol. Its IUPAC name is 4-(2,2-difluoro-4,6,8,10,12-pentamethyl-11-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-5-yl)-N,N-bis(4-hexoxyphenyl)aniline.

Molecular Properties

Compound Name4-(2,2-difluoro-4,6,8,10,12-pentamethyl-11-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-5-yl)-N,N-bis(4-hexoxyphenyl)aniline
PubChem CID71697076
Molecular FormulaC48H56BF2N3O2S
Molecular Weight787.87 g/mol
Exact Mass787.42
IUPAC Name4-(2,2-difluoro-4,6,8,10,12-pentamethyl-11-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-5-yl)-N,N-bis(4-hexoxyphenyl)aniline
SMILESCCCCCCOc1ccc(N(c2ccc(OCCCCCC)cc2)c2ccc(-c3c(C)c4n(c3C)[B-](F)(F)[N+]3=C(C)C(c5cccs5)=C(C)C3=C4C)cc2)cc1
InChIInChI=1S/C48H56BF2N3O2S/c1-8-10-12-14-30-55-42-26-22-40(23-27-42)52(41-24-28-43(29-25-41)56-31-15-13-11-9-2)39-20-18-38(19-21-39)45-33(3)47-35(5)48-34(4)46(44-17-16-32-57-44)37(7)54(48)49(50,51)53(47)36(45)6/h16-29,32H,8-15,30-31H2,1-7H3
InChIKeyCJLLAHVVLOHMFY-UHFFFAOYSA-N
XLogP14.15
TPSA29.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.87
LogP ≤ 514.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(2,2-difluoro-4,6,8,10,12-pentamethyl-11-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-5-yl)-N,N-bis(4-hexoxyphenyl)aniline with MolForge

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Related Compounds

1-(4-Methoxyphenyl)-5-phenyl-2,3-bis(2-thienyl)pyrrole
CID 395531
Boron, difluoro(methyl (4-(5-((5-(2-thienyl)-2H-pyrrol-2-ylidene)methyl)-1H-pyrrol-2-yl)phenoxy)acetato-N,N')difluoro-, (T-4)-
CID 25164039
1-[4-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]phenoxy]-3-methylbutan-2-one
CID 59832151
1-[4-[(5Z)-5-[(1-difluoroboranyl-5-thiophen-2-ylpyrrol-2-yl)methylidene]pyrrol-2-yl]phenoxy]propan-2-one
CID 89099630
difluoro-[2-(2-methoxyphenyl)-5-[(E)-[5-(2-methoxyphenyl)pyrrol-2-ylidene]-(5-methylthiophen-2-yl)methyl]pyrrol-1-yl]borane
CID 89433989
4-[2-(4-Ethoxyphenyl)ethenyl]-2,2-difluoro-12-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
CID 123268104
2,2-Difluoro-4-[2-(4-methoxyphenyl)ethenyl]-12-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
CID 123765292
2,2-Difluoro-12-(4-methoxyphenyl)-4-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
CID 123851157
4-[(E)-2-(4-ethoxyphenyl)ethenyl]-2,2-difluoro-12-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
CID 140657579
2,2-difluoro-4-[(E)-2-(4-methoxyphenyl)ethenyl]-12-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
CID 140659132
2,2-Difluoro-12-[4-(2-methylpropoxy)phenyl]-4-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
CID 140807830
2,2-difluoro-4-[(E)-2-[4-(2-methylpropoxy)phenyl]ethenyl]-12-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
CID 140807846

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoro-4,6,8,10,12-pentamethyl-11-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-5-yl)-N,N-bis(4-hexoxyphenyl)aniline?
The IUPAC name of 4-(2,2-difluoro-4,6,8,10,12-pentamethyl-11-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-5-yl)-N,N-bis(4-hexoxyphenyl)aniline (CID 71697076) is 4-(2,2-difluoro-4,6,8,10,12-pentamethyl-11-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-5-yl)-N,N-bis(4-hexoxyphenyl)aniline.
What is the SMILES notation for 4-(2,2-difluoro-4,6,8,10,12-pentamethyl-11-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-5-yl)-N,N-bis(4-hexoxyphenyl)aniline?
The canonical SMILES for 4-(2,2-difluoro-4,6,8,10,12-pentamethyl-11-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-5-yl)-N,N-bis(4-hexoxyphenyl)aniline is CCCCCCOc1ccc(N(c2ccc(OCCCCCC)cc2)c2ccc(-c3c(C)c4n(c3C)[B-](F)(F)[N+]3=C(C)C(c5cccs5)=C(C)C3=C4C)cc2)cc1.
What is the InChIKey of 4-(2,2-difluoro-4,6,8,10,12-pentamethyl-11-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-5-yl)-N,N-bis(4-hexoxyphenyl)aniline?
The InChIKey is CJLLAHVVLOHMFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H56BF2N3O2S/c1-8-10-12-14-30-55-42-26-22-40(23-27-42)52(41-24-28-43(29-25-41)56-31-15-13-11-9-2)39-20-18-38(19-21-39)45-33(3)47-35(5)48-34(4)46(44-17-16-32-57-44)37(7)54(48)49(50,51)53(47)36(45)6/h16-29,32H,8-15,30-31H2,1-7H3.
What are the key properties of 4-(2,2-difluoro-4,6,8,10,12-pentamethyl-11-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-5-yl)-N,N-bis(4-hexoxyphenyl)aniline?
4-(2,2-difluoro-4,6,8,10,12-pentamethyl-11-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-5-yl)-N,N-bis(4-hexoxyphenyl)aniline has a molecular weight of 787.87 g/mol, XLogP of 14.15, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoro-4,6,8,10,12-pentamethyl-11-thiophen-2-yl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-5-yl)-N,N-bis(4-hexoxyphenyl)aniline is sourced from PubChem (CID 71697076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).