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

C29H26B2F4N4O — CID 139182510

IUPAC8-[2,2-difluoro-8-(4-methoxyphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-5-yl]-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
SMILESCOc1ccc(C2=C3C=CC=[N+]3[B-](F)(F)n3cc(C4=C5C(C)=CC(C)=[N+]5[B-](F)(F)n5c(C)cc(C)c54)cc32)cc1
InChIInChI=1S/C29H26B2F4N4O/c1-17-13-19(3)38-28(17)27(29-18(2)14-20(4)39(29)31(38,34)35)22-15-25-26(21-8-10-23(40-5)11-9-21)24-7-6-12-36(24)30(32,33)37(25)16-22/h6-16H,1-5H3
InChIKeyFPHJDOSOQQAPNE-UHFFFAOYSA-N
MW544.17 g/mol
LogP5.99
Rot. Bonds3

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

8-[2,2-difluoro-8-(4-methoxyphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-5-yl]-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (PubChem CID 139182510) has the molecular formula C29H26B2F4N4O and a molecular weight of 544.17 g/mol. Its IUPAC name is 8-[2,2-difluoro-8-(4-methoxyphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-5-yl]-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene.

Molecular Properties

Compound Name8-[2,2-difluoro-8-(4-methoxyphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-5-yl]-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
PubChem CID139182510
Molecular FormulaC29H26B2F4N4O
Molecular Weight544.17 g/mol
Exact Mass544.22
IUPAC Name8-[2,2-difluoro-8-(4-methoxyphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-5-yl]-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
SMILESCOc1ccc(C2=C3C=CC=[N+]3[B-](F)(F)n3cc(C4=C5C(C)=CC(C)=[N+]5[B-](F)(F)n5c(C)cc(C)c54)cc32)cc1
InChIInChI=1S/C29H26B2F4N4O/c1-17-13-19(3)38-28(17)27(29-18(2)14-20(4)39(29)31(38,34)35)22-15-25-26(21-8-10-23(40-5)11-9-21)24-7-6-12-36(24)30(32,33)37(25)16-22/h6-16H,1-5H3
InChIKeyFPHJDOSOQQAPNE-UHFFFAOYSA-N
XLogP5.99
TPSA25.11 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.17
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 8-[2,2-difluoro-8-(4-methoxyphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-5-yl]-2,2-difluoro-4,6,10,12-tetramethyl-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

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3-(4-Difluoromethoxybenzylidene)anabaseine
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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
N-ethyl-2-[6-[2-(4-methoxyphenyl)ethyl]-3-pyridinyl]-N-methylethanamine
CID 44403275
3-[4-(2,2-Difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)phenoxy]propyl-trimethylazanium
CID 137648219
2-[4-(Difluoromethoxy)phenyl]-5-pentylpyridine
CID 2056967
2-[4-(Difluoromethoxy)phenyl]-5-heptylpyridine
CID 4023291
5-(4-Methoxyphenyl)-2,2'-bipyridine
CID 12186597
2-[(4-Methoxyphenyl)methyl]pyridine
CID 607809
2-(Bis(4-methoxyphenyl)methyl)pyridine
CID 627724

Frequently Asked Questions

What is the IUPAC name of 8-[2,2-difluoro-8-(4-methoxyphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-5-yl]-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The IUPAC name of 8-[2,2-difluoro-8-(4-methoxyphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-5-yl]-2,2-difluoro-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 139182510) is 8-[2,2-difluoro-8-(4-methoxyphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-5-yl]-2,2-difluoro-4,6,10,12-tetramethyl-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 8-[2,2-difluoro-8-(4-methoxyphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-5-yl]-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The canonical SMILES for 8-[2,2-difluoro-8-(4-methoxyphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-5-yl]-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene is COc1ccc(C2=C3C=CC=[N+]3[B-](F)(F)n3cc(C4=C5C(C)=CC(C)=[N+]5[B-](F)(F)n5c(C)cc(C)c54)cc32)cc1.
What is the InChIKey of 8-[2,2-difluoro-8-(4-methoxyphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-5-yl]-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The InChIKey is FPHJDOSOQQAPNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26B2F4N4O/c1-17-13-19(3)38-28(17)27(29-18(2)14-20(4)39(29)31(38,34)35)22-15-25-26(21-8-10-23(40-5)11-9-21)24-7-6-12-36(24)30(32,33)37(25)16-22/h6-16H,1-5H3.
What are the key properties of 8-[2,2-difluoro-8-(4-methoxyphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-5-yl]-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
8-[2,2-difluoro-8-(4-methoxyphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-5-yl]-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene has a molecular weight of 544.17 g/mol, XLogP of 5.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2,2-difluoro-8-(4-methoxyphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-5-yl]-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene is sourced from PubChem (CID 139182510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).