[4-(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-pentaen-8-yl)-3,5-dimethylphenyl] 5-(8,11-ditert-butylperylen-3-yl)pentanoate

C54H57BF2N2O2 — CID 155711206

IUPAC[4-(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-pentaen-8-yl)-3,5-dimethylphenyl] 5-(8,11-ditert-butylperylen-3-yl)pentanoate
SMILESCC1=CC(C)=[N+]2C1=C(c1c(C)cc(OC(=O)CCCCc3ccc4c5cc(C(C)(C)C)cc6cc(C(C)(C)C)cc(c7cccc3c74)c65)cc1C)c1c(C)cc(C)n1[B-]2(F)F
InChIInChI=1S/C54H57BF2N2O2/c1-30-24-40(25-31(2)47(30)50-51-32(3)22-34(5)58(51)55(56,57)59-35(6)23-33(4)52(50)59)61-46(60)19-14-13-16-36-20-21-43-45-29-39(54(10,11)12)27-37-26-38(53(7,8)9)28-44(48(37)45)42-18-15-17-41(36)49(42)43/h15,17-18,20-29H,13-14,16,19H2,1-12H3
InChIKeyIEZXGTYZNICFMC-UHFFFAOYSA-N
MW814.87 g/mol
LogP14.11
Rot. Bonds7

About [4-(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-pentaen-8-yl)-3,5-dimethylphenyl] 5-(8,11-ditert-butylperylen-3-yl)pentanoate

[4-(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-pentaen-8-yl)-3,5-dimethylphenyl] 5-(8,11-ditert-butylperylen-3-yl)pentanoate (PubChem CID 155711206) has the molecular formula C54H57BF2N2O2 and a molecular weight of 814.87 g/mol. Its IUPAC name is [4-(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-pentaen-8-yl)-3,5-dimethylphenyl] 5-(8,11-ditert-butylperylen-3-yl)pentanoate.

Molecular Properties

Compound Name[4-(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-pentaen-8-yl)-3,5-dimethylphenyl] 5-(8,11-ditert-butylperylen-3-yl)pentanoate
PubChem CID155711206
Molecular FormulaC54H57BF2N2O2
Molecular Weight814.87 g/mol
Exact Mass814.45
IUPAC Name[4-(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-pentaen-8-yl)-3,5-dimethylphenyl] 5-(8,11-ditert-butylperylen-3-yl)pentanoate
SMILESCC1=CC(C)=[N+]2C1=C(c1c(C)cc(OC(=O)CCCCc3ccc4c5cc(C(C)(C)C)cc6cc(C(C)(C)C)cc(c7cccc3c74)c65)cc1C)c1c(C)cc(C)n1[B-]2(F)F
InChIInChI=1S/C54H57BF2N2O2/c1-30-24-40(25-31(2)47(30)50-51-32(3)22-34(5)58(51)55(56,57)59-35(6)23-33(4)52(50)59)61-46(60)19-14-13-16-36-20-21-43-45-29-39(54(10,11)12)27-37-26-38(53(7,8)9)28-44(48(37)45)42-18-15-17-41(36)49(42)43/h15,17-18,20-29H,13-14,16,19H2,1-12H3
InChIKeyIEZXGTYZNICFMC-UHFFFAOYSA-N
XLogP14.11
TPSA34.24 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.87
LogP ≤ 514.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze [4-(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-pentaen-8-yl)-3,5-dimethylphenyl] 5-(8,11-ditert-butylperylen-3-yl)pentanoate with MolForge

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Related Compounds

3-[4-[2-[2-methyl-6-[4-(trifluoromethyl)phenyl]pyridin-3-yl]ethoxy]naphthalen-1-yl]propanoic Acid
CID 11431552
4-{[(6-{5-phenyl-1-[4-(trifluoromethyl)benzyl]-1H-pyrrol-2-yl}-2-naphthyl)oxy]methyl}benzoic acid
CID 11519845
3-phenyl-2-[(6-{5-phenyl-1-[4-(trifluoromethyl)benzyl]-1H-pyrrol-2-yl}-2-naphthyl)oxy]propanoic acid
CID 11657221
methyl 3-phenyl-2-[(6-{5-phenyl-1-[4-(trifluoromethyl)benzyl]-1H-pyrrol-2-yl}-2-naphthyl)oxy]propanoate
CID 18439045
methyl 4-{[(6-{5-phenyl-1-[4-(trifluoromethyl)benzyl]-1H-pyrrol-2-yl}-2-naphthyl)oxy]methyl}benzoate
CID 18439048
3-{4-[2-Methyl-6-(4-trifluoromethyl-phenyl)-pyridin-3-ylmethoxy]-naphthalen-1-yl}-propionic acid ethyl ester
CID 69036937
3-(4-{2-[2-Methyl-6-(4-trifluoromethyl-phenyl)-pyridin-3-yl]-ethoxy}-5,6,7,8-tetrahydro-naphthalen-1-yl)-propionic acid ethyl ester
CID 69037378
3-(4-{2-[2-Methyl-6-(4-trifluoromethyl-phenyl)-pyridin-3-yl]-ethoxy}-naphthalen-1-yl)-propionic acid ethyl ester
CID 69041563
[2-[(Z)-anthracen-9-yl-[5-(2-methoxyphenyl)pyrrol-2-ylidene]methyl]-5-(2-methoxyphenyl)pyrrol-1-yl]-difluoroborane
CID 89433990
difluoro-[2-(3-methoxynaphthalen-2-yl)-5-[(Z)-[5-(3-methoxynaphthalen-2-yl)pyrrol-2-ylidene]-phenylmethyl]pyrrol-1-yl]borane
CID 89434029
4,6,10,12-Tetrakis(4-tert-butylphenyl)-2-fluoro-8-(4-methoxyphenyl)-12-methyl-1,3-diaza-2-boratricyclo[7.3.0.03,7]dodeca-4,6,8,10-tetraene
CID 89517792
[2-[(Z)-[3,5-bis(4-methoxyphenyl)pyrrol-2-ylidene]-naphthalen-1-ylmethyl]-3,5-bis(4-methylphenyl)pyrrol-1-yl]-difluoroborane
CID 89876954

Frequently Asked Questions

What is the IUPAC name of [4-(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-pentaen-8-yl)-3,5-dimethylphenyl] 5-(8,11-ditert-butylperylen-3-yl)pentanoate?
The IUPAC name of [4-(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-pentaen-8-yl)-3,5-dimethylphenyl] 5-(8,11-ditert-butylperylen-3-yl)pentanoate (CID 155711206) is [4-(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-pentaen-8-yl)-3,5-dimethylphenyl] 5-(8,11-ditert-butylperylen-3-yl)pentanoate.
What is the SMILES notation for [4-(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-pentaen-8-yl)-3,5-dimethylphenyl] 5-(8,11-ditert-butylperylen-3-yl)pentanoate?
The canonical SMILES for [4-(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-pentaen-8-yl)-3,5-dimethylphenyl] 5-(8,11-ditert-butylperylen-3-yl)pentanoate is CC1=CC(C)=[N+]2C1=C(c1c(C)cc(OC(=O)CCCCc3ccc4c5cc(C(C)(C)C)cc6cc(C(C)(C)C)cc(c7cccc3c74)c65)cc1C)c1c(C)cc(C)n1[B-]2(F)F.
What is the InChIKey of [4-(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-pentaen-8-yl)-3,5-dimethylphenyl] 5-(8,11-ditert-butylperylen-3-yl)pentanoate?
The InChIKey is IEZXGTYZNICFMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H57BF2N2O2/c1-30-24-40(25-31(2)47(30)50-51-32(3)22-34(5)58(51)55(56,57)59-35(6)23-33(4)52(50)59)61-46(60)19-14-13-16-36-20-21-43-45-29-39(54(10,11)12)27-37-26-38(53(7,8)9)28-44(48(37)45)42-18-15-17-41(36)49(42)43/h15,17-18,20-29H,13-14,16,19H2,1-12H3.
What are the key properties of [4-(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-pentaen-8-yl)-3,5-dimethylphenyl] 5-(8,11-ditert-butylperylen-3-yl)pentanoate?
[4-(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-pentaen-8-yl)-3,5-dimethylphenyl] 5-(8,11-ditert-butylperylen-3-yl)pentanoate has a molecular weight of 814.87 g/mol, XLogP of 14.11, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(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-pentaen-8-yl)-3,5-dimethylphenyl] 5-(8,11-ditert-butylperylen-3-yl)pentanoate is sourced from PubChem (CID 155711206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).