9-[4-[[2,6-dimethoxy-4-[(1E,4E)-3-oxo-5-(3,4,5-trimethoxyphenyl)penta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]nonyl 3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoate

C48H58BF2N5O9 — CID 46231980

IUPAC9-[4-[[2,6-dimethoxy-4-[(1E,4E)-3-oxo-5-(3,4,5-trimethoxyphenyl)penta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]nonyl 3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoate
SMILESCOc1cc(/C=C/C(=O)/C=C/c2cc(OC)c(OCc3cn(CCCCCCCCCOC(=O)CCC4=[N+]5C(=Cc6c(C)cc(C)n6[B-]5(F)F)C=C4)nn3)c(OC)c2)cc(OC)c1OC
InChIInChI=1S/C48H58BF2N5O9/c1-33-25-34(2)55-41(33)30-39-18-17-38(56(39)49(55,50)51)19-22-46(58)64-24-14-12-10-8-9-11-13-23-54-31-37(52-53-54)32-65-48-44(61-5)28-36(29-45(48)62-6)16-21-40(57)20-15-35-26-42(59-3)47(63-7)43(27-35)60-4/h15-18,20-21,25-31H,8-14,19,22-24,32H2,1-7H3/b20-15+,21-16+
InChIKeyHQQPMIBQTYPDQR-YJKAXRSRSA-N
MW897.83 g/mol
LogP8.97
Rot. Bonds25

About 9-[4-[[2,6-dimethoxy-4-[(1E,4E)-3-oxo-5-(3,4,5-trimethoxyphenyl)penta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]nonyl 3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoate

9-[4-[[2,6-dimethoxy-4-[(1E,4E)-3-oxo-5-(3,4,5-trimethoxyphenyl)penta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]nonyl 3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoate (PubChem CID 46231980) has the molecular formula C48H58BF2N5O9 and a molecular weight of 897.83 g/mol. Its IUPAC name is 9-[4-[[2,6-dimethoxy-4-[(1E,4E)-3-oxo-5-(3,4,5-trimethoxyphenyl)penta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]nonyl 3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoate.

Molecular Properties

Compound Name9-[4-[[2,6-dimethoxy-4-[(1E,4E)-3-oxo-5-(3,4,5-trimethoxyphenyl)penta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]nonyl 3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoate
PubChem CID46231980
Molecular FormulaC48H58BF2N5O9
Molecular Weight897.83 g/mol
Exact Mass897.43
IUPAC Name9-[4-[[2,6-dimethoxy-4-[(1E,4E)-3-oxo-5-(3,4,5-trimethoxyphenyl)penta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]nonyl 3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoate
SMILESCOc1cc(/C=C/C(=O)/C=C/c2cc(OC)c(OCc3cn(CCCCCCCCCOC(=O)CCC4=[N+]5C(=Cc6c(C)cc(C)n6[B-]5(F)F)C=C4)nn3)c(OC)c2)cc(OC)c1OC
InChIInChI=1S/C48H58BF2N5O9/c1-33-25-34(2)55-41(33)30-39-18-17-38(56(39)49(55,50)51)19-22-46(58)64-24-14-12-10-8-9-11-13-23-54-31-37(52-53-54)32-65-48-44(61-5)28-36(29-45(48)62-6)16-21-40(57)20-15-35-26-42(59-3)47(63-7)43(27-35)60-4/h15-18,20-21,25-31H,8-14,19,22-24,32H2,1-7H3/b20-15+,21-16+
InChIKeyHQQPMIBQTYPDQR-YJKAXRSRSA-N
XLogP8.97
TPSA137.40 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds25
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500897.83
LogP ≤ 58.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 9-[4-[[2,6-dimethoxy-4-[(1E,4E)-3-oxo-5-(3,4,5-trimethoxyphenyl)penta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]nonyl 3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[4-[[2,6-dimethoxy-4-[(1E,4E)-3-oxo-5-(3,4,5-trimethoxyphenyl)penta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]nonyl 3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoate?
The IUPAC name of 9-[4-[[2,6-dimethoxy-4-[(1E,4E)-3-oxo-5-(3,4,5-trimethoxyphenyl)penta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]nonyl 3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoate (CID 46231980) is 9-[4-[[2,6-dimethoxy-4-[(1E,4E)-3-oxo-5-(3,4,5-trimethoxyphenyl)penta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]nonyl 3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoate.
What is the SMILES notation for 9-[4-[[2,6-dimethoxy-4-[(1E,4E)-3-oxo-5-(3,4,5-trimethoxyphenyl)penta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]nonyl 3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoate?
The canonical SMILES for 9-[4-[[2,6-dimethoxy-4-[(1E,4E)-3-oxo-5-(3,4,5-trimethoxyphenyl)penta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]nonyl 3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoate is COc1cc(/C=C/C(=O)/C=C/c2cc(OC)c(OCc3cn(CCCCCCCCCOC(=O)CCC4=[N+]5C(=Cc6c(C)cc(C)n6[B-]5(F)F)C=C4)nn3)c(OC)c2)cc(OC)c1OC.
What is the InChIKey of 9-[4-[[2,6-dimethoxy-4-[(1E,4E)-3-oxo-5-(3,4,5-trimethoxyphenyl)penta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]nonyl 3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoate?
The InChIKey is HQQPMIBQTYPDQR-YJKAXRSRSA-N. The full InChI is InChI=1S/C48H58BF2N5O9/c1-33-25-34(2)55-41(33)30-39-18-17-38(56(39)49(55,50)51)19-22-46(58)64-24-14-12-10-8-9-11-13-23-54-31-37(52-53-54)32-65-48-44(61-5)28-36(29-45(48)62-6)16-21-40(57)20-15-35-26-42(59-3)47(63-7)43(27-35)60-4/h15-18,20-21,25-31H,8-14,19,22-24,32H2,1-7H3/b20-15+,21-16+.
What are the key properties of 9-[4-[[2,6-dimethoxy-4-[(1E,4E)-3-oxo-5-(3,4,5-trimethoxyphenyl)penta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]nonyl 3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoate?
9-[4-[[2,6-dimethoxy-4-[(1E,4E)-3-oxo-5-(3,4,5-trimethoxyphenyl)penta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]nonyl 3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoate has a molecular weight of 897.83 g/mol, XLogP of 8.97, 25 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[[2,6-dimethoxy-4-[(1E,4E)-3-oxo-5-(3,4,5-trimethoxyphenyl)penta-1,4-dienyl]phenoxy]methyl]triazol-1-yl]nonyl 3-(2,2-difluoro-10,12-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-4-yl)propanoate is sourced from PubChem (CID 46231980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).