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

C40H29BF2N2O — CID 161137187

IUPAC2,2-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
SMILESCOc1ccccc1C1=C2C(c3ccccc3)=CC(c3ccccc3)=[N+]2[B-](F)(F)n2c(-c3ccccc3)cc(-c3ccccc3)c21
InChIInChI=1S/C40H29BF2N2O/c1-46-37-25-15-14-24-32(37)38-39-33(28-16-6-2-7-17-28)26-35(30-20-10-4-11-21-30)44(39)41(42,43)45-36(31-22-12-5-13-23-31)27-34(40(38)45)29-18-8-3-9-19-29/h2-27H,1H3
InChIKeyWYTVGOZVLOSZAT-UHFFFAOYSA-N
MW602.49 g/mol
LogP9.43
Rot. Bonds6

About 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

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 (PubChem CID 161137187) has the molecular formula C40H29BF2N2O and a molecular weight of 602.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,2-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
PubChem CID161137187
Molecular FormulaC40H29BF2N2O
Molecular Weight602.49 g/mol
Exact Mass602.23
IUPAC Name2,2-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
SMILESCOc1ccccc1C1=C2C(c3ccccc3)=CC(c3ccccc3)=[N+]2[B-](F)(F)n2c(-c3ccccc3)cc(-c3ccccc3)c21
InChIInChI=1S/C40H29BF2N2O/c1-46-37-25-15-14-24-32(37)38-39-33(28-16-6-2-7-17-28)26-35(30-20-10-4-11-21-30)44(39)41(42,43)45-36(31-22-12-5-13-23-31)27-34(40(38)45)29-18-8-3-9-19-29/h2-27H,1H3
InChIKeyWYTVGOZVLOSZAT-UHFFFAOYSA-N
XLogP9.43
TPSA17.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.49
LogP ≤ 59.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccccc1C1=C2C(c3ccccc3)=CC(c3ccccc3)=[N+]2[B-](F)(F)n2c(-c3ccccc3)cc(-c3ccccc3)c21.
What is the InChIKey of 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?
The InChIKey is WYTVGOZVLOSZAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H29BF2N2O/c1-46-37-25-15-14-24-32(37)38-39-33(28-16-6-2-7-17-28)26-35(30-20-10-4-11-21-30)44(39)41(42,43)45-36(31-22-12-5-13-23-31)27-34(40(38)45)29-18-8-3-9-19-29/h2-27H,1H3.
What are the key properties of 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?
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 has a molecular weight of 602.49 g/mol, XLogP of 9.43, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 161137187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).