2,2-difluoro-4,5,6,10,11,12-hexakis(4-fluorophenyl)-8-(4-methoxyphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene

C52H31BF8N2O — CID 56647249

IUPAC2,2-difluoro-4,5,6,10,11,12-hexakis(4-fluorophenyl)-8-(4-methoxyphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
SMILESCOc1ccc(C2=C3C(c4ccc(F)cc4)=C(c4ccc(F)cc4)C(c4ccc(F)cc4)=[N+]3[B-](F)(F)n3c2c(-c2ccc(F)cc2)c(-c2ccc(F)cc2)c3-c2ccc(F)cc2)cc1
InChIInChI=1S/C52H31BF8N2O/c1-64-43-28-14-34(15-29-43)48-51-46(32-6-20-39(56)21-7-32)44(30-2-16-37(54)17-3-30)49(35-10-24-41(58)25-11-35)62(51)53(60,61)63-50(36-12-26-42(59)27-13-36)45(31-4-18-38(55)19-5-31)47(52(48)63)33-8-22-40(57)23-9-33/h2-29H,1H3
InChIKeyHVGWIONKEZRGNF-UHFFFAOYSA-N
MW862.63 g/mol
LogP13.45
Rot. Bonds8

About 2,2-difluoro-4,5,6,10,11,12-hexakis(4-fluorophenyl)-8-(4-methoxyphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene

2,2-difluoro-4,5,6,10,11,12-hexakis(4-fluorophenyl)-8-(4-methoxyphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (PubChem CID 56647249) has the molecular formula C52H31BF8N2O and a molecular weight of 862.63 g/mol. Its IUPAC name is 2,2-difluoro-4,5,6,10,11,12-hexakis(4-fluorophenyl)-8-(4-methoxyphenyl)-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-4,5,6,10,11,12-hexakis(4-fluorophenyl)-8-(4-methoxyphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
PubChem CID56647249
Molecular FormulaC52H31BF8N2O
Molecular Weight862.63 g/mol
Exact Mass862.24
IUPAC Name2,2-difluoro-4,5,6,10,11,12-hexakis(4-fluorophenyl)-8-(4-methoxyphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
SMILESCOc1ccc(C2=C3C(c4ccc(F)cc4)=C(c4ccc(F)cc4)C(c4ccc(F)cc4)=[N+]3[B-](F)(F)n3c2c(-c2ccc(F)cc2)c(-c2ccc(F)cc2)c3-c2ccc(F)cc2)cc1
InChIInChI=1S/C52H31BF8N2O/c1-64-43-28-14-34(15-29-43)48-51-46(32-6-20-39(56)21-7-32)44(30-2-16-37(54)17-3-30)49(35-10-24-41(58)25-11-35)62(51)53(60,61)63-50(36-12-26-42(59)27-13-36)45(31-4-18-38(55)19-5-31)47(52(48)63)33-8-22-40(57)23-9-33/h2-29H,1H3
InChIKeyHVGWIONKEZRGNF-UHFFFAOYSA-N
XLogP13.45
TPSA17.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500862.63
LogP ≤ 513.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,2-difluoro-4,5,6,10,11,12-hexakis(4-fluorophenyl)-8-(4-methoxyphenyl)-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
Adpm-06
CID 71587749
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
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
2,2-Difluoro-5,11-diiodo-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 162643696
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
11-Bromo-2,2-difluoro-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 162666849
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
2,2-Difluoro-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 162650519
[5,10,15,20-Tetrakis(4-methoxyphenyl)porphyrinato]cobalt(II)
CID 4009493
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-prop-2-ynoxyphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
CID 72713736

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-4,5,6,10,11,12-hexakis(4-fluorophenyl)-8-(4-methoxyphenyl)-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-4,5,6,10,11,12-hexakis(4-fluorophenyl)-8-(4-methoxyphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (CID 56647249) is 2,2-difluoro-4,5,6,10,11,12-hexakis(4-fluorophenyl)-8-(4-methoxyphenyl)-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-4,5,6,10,11,12-hexakis(4-fluorophenyl)-8-(4-methoxyphenyl)-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-4,5,6,10,11,12-hexakis(4-fluorophenyl)-8-(4-methoxyphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene is COc1ccc(C2=C3C(c4ccc(F)cc4)=C(c4ccc(F)cc4)C(c4ccc(F)cc4)=[N+]3[B-](F)(F)n3c2c(-c2ccc(F)cc2)c(-c2ccc(F)cc2)c3-c2ccc(F)cc2)cc1.
What is the InChIKey of 2,2-difluoro-4,5,6,10,11,12-hexakis(4-fluorophenyl)-8-(4-methoxyphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The InChIKey is HVGWIONKEZRGNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H31BF8N2O/c1-64-43-28-14-34(15-29-43)48-51-46(32-6-20-39(56)21-7-32)44(30-2-16-37(54)17-3-30)49(35-10-24-41(58)25-11-35)62(51)53(60,61)63-50(36-12-26-42(59)27-13-36)45(31-4-18-38(55)19-5-31)47(52(48)63)33-8-22-40(57)23-9-33/h2-29H,1H3.
What are the key properties of 2,2-difluoro-4,5,6,10,11,12-hexakis(4-fluorophenyl)-8-(4-methoxyphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
2,2-difluoro-4,5,6,10,11,12-hexakis(4-fluorophenyl)-8-(4-methoxyphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene has a molecular weight of 862.63 g/mol, XLogP of 13.45, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-4,5,6,10,11,12-hexakis(4-fluorophenyl)-8-(4-methoxyphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene is sourced from PubChem (CID 56647249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).