13-[4-[4-[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)phenyl]triazol-1-yl]-2-methoxyphenyl]-1,4,7,10-tetraoxa-13-azacyclopentadecane

C38H45BF2N6O5 — CID 70673923

IUPAC13-[4-[4-[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)phenyl]triazol-1-yl]-2-methoxyphenyl]-1,4,7,10-tetraoxa-13-azacyclopentadecane
SMILESCOc1cc(-n2cc(-c3ccc(C4=C5C(C)=CC(C)=[N+]5[B-](F)(F)n5c(C)cc(C)c54)cc3)nn2)ccc1N1CCOCCOCCOCCOCC1
InChIInChI=1S/C38H45BF2N6O5/c1-26-22-28(3)46-37(26)36(38-27(2)23-29(4)47(38)39(46,40)41)31-8-6-30(7-9-31)33-25-45(43-42-33)32-10-11-34(35(24-32)48-5)44-12-14-49-16-18-51-20-21-52-19-17-50-15-13-44/h6-11,22-25H,12-21H2,1-5H3
InChIKeyIIFNPTQCQCTHOO-UHFFFAOYSA-N
MW714.62 g/mol
LogP5.68
Rot. Bonds5

About 13-[4-[4-[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)phenyl]triazol-1-yl]-2-methoxyphenyl]-1,4,7,10-tetraoxa-13-azacyclopentadecane

13-[4-[4-[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)phenyl]triazol-1-yl]-2-methoxyphenyl]-1,4,7,10-tetraoxa-13-azacyclopentadecane (PubChem CID 70673923) has the molecular formula C38H45BF2N6O5 and a molecular weight of 714.62 g/mol. Its IUPAC name is 13-[4-[4-[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)phenyl]triazol-1-yl]-2-methoxyphenyl]-1,4,7,10-tetraoxa-13-azacyclopentadecane.

Molecular Properties

Compound Name13-[4-[4-[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)phenyl]triazol-1-yl]-2-methoxyphenyl]-1,4,7,10-tetraoxa-13-azacyclopentadecane
PubChem CID70673923
Molecular FormulaC38H45BF2N6O5
Molecular Weight714.62 g/mol
Exact Mass714.35
IUPAC Name13-[4-[4-[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)phenyl]triazol-1-yl]-2-methoxyphenyl]-1,4,7,10-tetraoxa-13-azacyclopentadecane
SMILESCOc1cc(-n2cc(-c3ccc(C4=C5C(C)=CC(C)=[N+]5[B-](F)(F)n5c(C)cc(C)c54)cc3)nn2)ccc1N1CCOCCOCCOCCOCC1
InChIInChI=1S/C38H45BF2N6O5/c1-26-22-28(3)46-37(26)36(38-27(2)23-29(4)47(38)39(46,40)41)31-8-6-30(7-9-31)33-25-45(43-42-33)32-10-11-34(35(24-32)48-5)44-12-14-49-16-18-51-20-21-52-19-17-50-15-13-44/h6-11,22-25H,12-21H2,1-5H3
InChIKeyIIFNPTQCQCTHOO-UHFFFAOYSA-N
XLogP5.68
TPSA88.04 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.62
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 13-[4-[4-[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)phenyl]triazol-1-yl]-2-methoxyphenyl]-1,4,7,10-tetraoxa-13-azacyclopentadecane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-[4-[4-[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)phenyl]triazol-1-yl]-2-methoxyphenyl]-1,4,7,10-tetraoxa-13-azacyclopentadecane?
The IUPAC name of 13-[4-[4-[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)phenyl]triazol-1-yl]-2-methoxyphenyl]-1,4,7,10-tetraoxa-13-azacyclopentadecane (CID 70673923) is 13-[4-[4-[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)phenyl]triazol-1-yl]-2-methoxyphenyl]-1,4,7,10-tetraoxa-13-azacyclopentadecane.
What is the SMILES notation for 13-[4-[4-[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)phenyl]triazol-1-yl]-2-methoxyphenyl]-1,4,7,10-tetraoxa-13-azacyclopentadecane?
The canonical SMILES for 13-[4-[4-[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)phenyl]triazol-1-yl]-2-methoxyphenyl]-1,4,7,10-tetraoxa-13-azacyclopentadecane is COc1cc(-n2cc(-c3ccc(C4=C5C(C)=CC(C)=[N+]5[B-](F)(F)n5c(C)cc(C)c54)cc3)nn2)ccc1N1CCOCCOCCOCCOCC1.
What is the InChIKey of 13-[4-[4-[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)phenyl]triazol-1-yl]-2-methoxyphenyl]-1,4,7,10-tetraoxa-13-azacyclopentadecane?
The InChIKey is IIFNPTQCQCTHOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45BF2N6O5/c1-26-22-28(3)46-37(26)36(38-27(2)23-29(4)47(38)39(46,40)41)31-8-6-30(7-9-31)33-25-45(43-42-33)32-10-11-34(35(24-32)48-5)44-12-14-49-16-18-51-20-21-52-19-17-50-15-13-44/h6-11,22-25H,12-21H2,1-5H3.
What are the key properties of 13-[4-[4-[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)phenyl]triazol-1-yl]-2-methoxyphenyl]-1,4,7,10-tetraoxa-13-azacyclopentadecane?
13-[4-[4-[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)phenyl]triazol-1-yl]-2-methoxyphenyl]-1,4,7,10-tetraoxa-13-azacyclopentadecane has a molecular weight of 714.62 g/mol, XLogP of 5.68, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[4-[4-[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)phenyl]triazol-1-yl]-2-methoxyphenyl]-1,4,7,10-tetraoxa-13-azacyclopentadecane is sourced from PubChem (CID 70673923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).