5-[2,5-bis(phenylmethoxy)phenyl]-11-ethyl-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

C35H35BF2N2O2 — CID 46844212

IUPAC5-[2,5-bis(phenylmethoxy)phenyl]-11-ethyl-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
SMILESCCC1=C(C)C2=Cc3c(C)c(-c4cc(OCc5ccccc5)ccc4OCc4ccccc4)c(C)n3[B-](F)(F)[N+]2=C1C
InChIInChI=1S/C35H35BF2N2O2/c1-6-30-23(2)32-20-33-24(3)35(26(5)40(33)36(37,38)39(32)25(30)4)31-19-29(41-21-27-13-9-7-10-14-27)17-18-34(31)42-22-28-15-11-8-12-16-28/h7-20H,6,21-22H2,1-5H3
InChIKeyZJYCUWNCPRIQQO-UHFFFAOYSA-N
MW564.49 g/mol
LogP8.72
Rot. Bonds8

About 5-[2,5-bis(phenylmethoxy)phenyl]-11-ethyl-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

5-[2,5-bis(phenylmethoxy)phenyl]-11-ethyl-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 46844212) has the molecular formula C35H35BF2N2O2 and a molecular weight of 564.49 g/mol. Its IUPAC name is 5-[2,5-bis(phenylmethoxy)phenyl]-11-ethyl-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 Name5-[2,5-bis(phenylmethoxy)phenyl]-11-ethyl-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 CID46844212
Molecular FormulaC35H35BF2N2O2
Molecular Weight564.49 g/mol
Exact Mass564.28
IUPAC Name5-[2,5-bis(phenylmethoxy)phenyl]-11-ethyl-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
SMILESCCC1=C(C)C2=Cc3c(C)c(-c4cc(OCc5ccccc5)ccc4OCc4ccccc4)c(C)n3[B-](F)(F)[N+]2=C1C
InChIInChI=1S/C35H35BF2N2O2/c1-6-30-23(2)32-20-33-24(3)35(26(5)40(33)36(37,38)39(32)25(30)4)31-19-29(41-21-27-13-9-7-10-14-27)17-18-34(31)42-22-28-15-11-8-12-16-28/h7-20H,6,21-22H2,1-5H3
InChIKeyZJYCUWNCPRIQQO-UHFFFAOYSA-N
XLogP8.72
TPSA26.40 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.49
LogP ≤ 58.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-[2,5-bis(phenylmethoxy)phenyl]-11-ethyl-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

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
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
12,12-Difluoro-10,14-dimethyl-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)-13-aza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4,6,8,10,14,16,18-nonaene
CID 101173031
2,2-Difluoro-4,12-bis(2-iodophenoxy)-8-(4-methylphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
CID 139251144
3,3-Difluoro-5-(2-iodophenoxy)-9-(4-methylphenyl)-19-oxa-4-aza-2-azonia-3-boranuidapentacyclo[10.7.0.02,10.04,8.013,18]nonadeca-1,5,7,9,11,13,15,17-octaene
CID 139251146
2,4-Bis(2,5-dipropoxyphenyl)-6-phenylpyridine
CID 640035
4-[2,2-Difluoro-4,12-bis(4-methoxyphenyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl]phenol
CID 11191160
2,2-Difluoro-4,12-bis(4-methoxyphenyl)-8-(trifluoromethyl)-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
CID 71764142
[3-(4-tert-butylphenyl)-2-[(Z)-[3-(4-tert-butylphenyl)-5-(4-methoxyphenyl)pyrrol-2-ylidene]-(2-methoxyphenyl)methyl]-5-(4-methoxyphenyl)pyrrol-1-yl]-difluoroborane
CID 58501113
[2-[(Z)-[3,5-bis(4-methoxyphenyl)pyrrol-2-ylidene]-(4-phenylphenyl)methyl]-3,5-bis(4-methoxyphenyl)pyrrol-1-yl]-difluoroborane
CID 59307456
[2-[(Z)-[3,5-bis(4-methoxyphenyl)pyrrol-2-ylidene]-(2-methoxyphenyl)methyl]-3,5-bis(4-methoxyphenyl)pyrrol-1-yl]-difluoroborane
CID 59307466
[2-[(Z)-[3,5-bis(4-methoxyphenyl)pyrrol-2-ylidene]-(4-methylphenyl)methyl]-3,5-bis(4-methoxyphenyl)pyrrol-1-yl]-difluoroborane
CID 59307467

Frequently Asked Questions

What is the IUPAC name of 5-[2,5-bis(phenylmethoxy)phenyl]-11-ethyl-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 5-[2,5-bis(phenylmethoxy)phenyl]-11-ethyl-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 46844212) is 5-[2,5-bis(phenylmethoxy)phenyl]-11-ethyl-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 5-[2,5-bis(phenylmethoxy)phenyl]-11-ethyl-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 5-[2,5-bis(phenylmethoxy)phenyl]-11-ethyl-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 CCC1=C(C)C2=Cc3c(C)c(-c4cc(OCc5ccccc5)ccc4OCc4ccccc4)c(C)n3[B-](F)(F)[N+]2=C1C.
What is the InChIKey of 5-[2,5-bis(phenylmethoxy)phenyl]-11-ethyl-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 ZJYCUWNCPRIQQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35BF2N2O2/c1-6-30-23(2)32-20-33-24(3)35(26(5)40(33)36(37,38)39(32)25(30)4)31-19-29(41-21-27-13-9-7-10-14-27)17-18-34(31)42-22-28-15-11-8-12-16-28/h7-20H,6,21-22H2,1-5H3.
What are the key properties of 5-[2,5-bis(phenylmethoxy)phenyl]-11-ethyl-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?
5-[2,5-bis(phenylmethoxy)phenyl]-11-ethyl-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 564.49 g/mol, XLogP of 8.72, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,5-bis(phenylmethoxy)phenyl]-11-ethyl-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 46844212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).