2-[[3,3-difluoro-6-iodo-5-(4-methoxyphenyl)-7,11-diphenyl-2,9-diaza-4-azonia-3-boranuidapentacyclo[10.8.0.02,10.04,8.015,20]icosa-1(12),4,6,8,10,15(20),16,18-octaen-17-yl]oxy]acetic acid

C37H27BF2IN3O4 — CID 166633686

IUPAC2-[[3,3-difluoro-6-iodo-5-(4-methoxyphenyl)-7,11-diphenyl-2,9-diaza-4-azonia-3-boranuidapentacyclo[10.8.0.02,10.04,8.015,20]icosa-1(12),4,6,8,10,15(20),16,18-octaen-17-yl]oxy]acetic acid
SMILESCOc1ccc(C2=[N+]3C(=Nc4c(-c5ccccc5)c5c(n4[B-]3(F)F)-c3ccc(OCC(=O)O)cc3CC5)C(c3ccccc3)=C2I)cc1
InChIInChI=1S/C37H27BF2IN3O4/c1-47-26-15-12-24(13-16-26)34-33(41)32(23-10-6-3-7-11-23)37-42-36-31(22-8-4-2-5-9-22)29-18-14-25-20-27(48-21-30(45)46)17-19-28(25)35(29)44(36)38(39,40)43(34)37/h2-13,15-17,19-20H,14,18,21H2,1H3,(H,45,46)
InChIKeyPYKDCILKJWFQTQ-UHFFFAOYSA-N
MW753.35 g/mol
LogP8.02
Rot. Bonds7

About 2-[[3,3-difluoro-6-iodo-5-(4-methoxyphenyl)-7,11-diphenyl-2,9-diaza-4-azonia-3-boranuidapentacyclo[10.8.0.02,10.04,8.015,20]icosa-1(12),4,6,8,10,15(20),16,18-octaen-17-yl]oxy]acetic acid

2-[[3,3-difluoro-6-iodo-5-(4-methoxyphenyl)-7,11-diphenyl-2,9-diaza-4-azonia-3-boranuidapentacyclo[10.8.0.02,10.04,8.015,20]icosa-1(12),4,6,8,10,15(20),16,18-octaen-17-yl]oxy]acetic acid (PubChem CID 166633686) has the molecular formula C37H27BF2IN3O4 and a molecular weight of 753.35 g/mol. Its IUPAC name is 2-[[3,3-difluoro-6-iodo-5-(4-methoxyphenyl)-7,11-diphenyl-2,9-diaza-4-azonia-3-boranuidapentacyclo[10.8.0.02,10.04,8.015,20]icosa-1(12),4,6,8,10,15(20),16,18-octaen-17-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[3,3-difluoro-6-iodo-5-(4-methoxyphenyl)-7,11-diphenyl-2,9-diaza-4-azonia-3-boranuidapentacyclo[10.8.0.02,10.04,8.015,20]icosa-1(12),4,6,8,10,15(20),16,18-octaen-17-yl]oxy]acetic acid
PubChem CID166633686
Molecular FormulaC37H27BF2IN3O4
Molecular Weight753.35 g/mol
Exact Mass753.11
IUPAC Name2-[[3,3-difluoro-6-iodo-5-(4-methoxyphenyl)-7,11-diphenyl-2,9-diaza-4-azonia-3-boranuidapentacyclo[10.8.0.02,10.04,8.015,20]icosa-1(12),4,6,8,10,15(20),16,18-octaen-17-yl]oxy]acetic acid
SMILESCOc1ccc(C2=[N+]3C(=Nc4c(-c5ccccc5)c5c(n4[B-]3(F)F)-c3ccc(OCC(=O)O)cc3CC5)C(c3ccccc3)=C2I)cc1
InChIInChI=1S/C37H27BF2IN3O4/c1-47-26-15-12-24(13-16-26)34-33(41)32(23-10-6-3-7-11-23)37-42-36-31(22-8-4-2-5-9-22)29-18-14-25-20-27(48-21-30(45)46)17-19-28(25)35(29)44(36)38(39,40)43(34)37/h2-13,15-17,19-20H,14,18,21H2,1H3,(H,45,46)
InChIKeyPYKDCILKJWFQTQ-UHFFFAOYSA-N
XLogP8.02
TPSA76.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.35
LogP ≤ 58.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[3,3-difluoro-6-iodo-5-(4-methoxyphenyl)-7,11-diphenyl-2,9-diaza-4-azonia-3-boranuidapentacyclo[10.8.0.02,10.04,8.015,20]icosa-1(12),4,6,8,10,15(20),16,18-octaen-17-yl]oxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[3,3-difluoro-6-iodo-5-(4-methoxyphenyl)-7,11-diphenyl-2,9-diaza-4-azonia-3-boranuidapentacyclo[10.8.0.02,10.04,8.015,20]icosa-1(12),4,6,8,10,15(20),16,18-octaen-17-yl]oxy]acetic acid?
The IUPAC name of 2-[[3,3-difluoro-6-iodo-5-(4-methoxyphenyl)-7,11-diphenyl-2,9-diaza-4-azonia-3-boranuidapentacyclo[10.8.0.02,10.04,8.015,20]icosa-1(12),4,6,8,10,15(20),16,18-octaen-17-yl]oxy]acetic acid (CID 166633686) is 2-[[3,3-difluoro-6-iodo-5-(4-methoxyphenyl)-7,11-diphenyl-2,9-diaza-4-azonia-3-boranuidapentacyclo[10.8.0.02,10.04,8.015,20]icosa-1(12),4,6,8,10,15(20),16,18-octaen-17-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[3,3-difluoro-6-iodo-5-(4-methoxyphenyl)-7,11-diphenyl-2,9-diaza-4-azonia-3-boranuidapentacyclo[10.8.0.02,10.04,8.015,20]icosa-1(12),4,6,8,10,15(20),16,18-octaen-17-yl]oxy]acetic acid?
The canonical SMILES for 2-[[3,3-difluoro-6-iodo-5-(4-methoxyphenyl)-7,11-diphenyl-2,9-diaza-4-azonia-3-boranuidapentacyclo[10.8.0.02,10.04,8.015,20]icosa-1(12),4,6,8,10,15(20),16,18-octaen-17-yl]oxy]acetic acid is COc1ccc(C2=[N+]3C(=Nc4c(-c5ccccc5)c5c(n4[B-]3(F)F)-c3ccc(OCC(=O)O)cc3CC5)C(c3ccccc3)=C2I)cc1.
What is the InChIKey of 2-[[3,3-difluoro-6-iodo-5-(4-methoxyphenyl)-7,11-diphenyl-2,9-diaza-4-azonia-3-boranuidapentacyclo[10.8.0.02,10.04,8.015,20]icosa-1(12),4,6,8,10,15(20),16,18-octaen-17-yl]oxy]acetic acid?
The InChIKey is PYKDCILKJWFQTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H27BF2IN3O4/c1-47-26-15-12-24(13-16-26)34-33(41)32(23-10-6-3-7-11-23)37-42-36-31(22-8-4-2-5-9-22)29-18-14-25-20-27(48-21-30(45)46)17-19-28(25)35(29)44(36)38(39,40)43(34)37/h2-13,15-17,19-20H,14,18,21H2,1H3,(H,45,46).
What are the key properties of 2-[[3,3-difluoro-6-iodo-5-(4-methoxyphenyl)-7,11-diphenyl-2,9-diaza-4-azonia-3-boranuidapentacyclo[10.8.0.02,10.04,8.015,20]icosa-1(12),4,6,8,10,15(20),16,18-octaen-17-yl]oxy]acetic acid?
2-[[3,3-difluoro-6-iodo-5-(4-methoxyphenyl)-7,11-diphenyl-2,9-diaza-4-azonia-3-boranuidapentacyclo[10.8.0.02,10.04,8.015,20]icosa-1(12),4,6,8,10,15(20),16,18-octaen-17-yl]oxy]acetic acid has a molecular weight of 753.35 g/mol, XLogP of 8.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,3-difluoro-6-iodo-5-(4-methoxyphenyl)-7,11-diphenyl-2,9-diaza-4-azonia-3-boranuidapentacyclo[10.8.0.02,10.04,8.015,20]icosa-1(12),4,6,8,10,15(20),16,18-octaen-17-yl]oxy]acetic acid is sourced from PubChem (CID 166633686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).