2-[4-(3,3-difluoro-6-iodo-17-methoxy-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-5-yl)phenoxy]acetic acid

C37H27BF2IN3O4 — CID 166627125

IUPAC2-[4-(3,3-difluoro-6-iodo-17-methoxy-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-5-yl)phenoxy]acetic acid
SMILESCOc1ccc2c(c1)CCc1c(-c3ccccc3)c3n(c1-2)[B-](F)(F)[N+]1=C(c2ccc(OCC(=O)O)cc2)C(I)=C(c2ccccc2)C1=N3
InChIInChI=1S/C37H27BF2IN3O4/c1-47-27-17-19-28-25(20-27)14-18-29-31(22-8-4-2-5-9-22)36-42-37-32(23-10-6-3-7-11-23)33(41)34(43(37)38(39,40)44(36)35(28)29)24-12-15-26(16-13-24)48-21-30(45)46/h2-13,15-17,19-20H,14,18,21H2,1H3,(H,45,46)
InChIKeyAJASRMKNJJJAKF-UHFFFAOYSA-N
MW753.35 g/mol
LogP8.02
Rot. Bonds7

About 2-[4-(3,3-difluoro-6-iodo-17-methoxy-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-5-yl)phenoxy]acetic acid

2-[4-(3,3-difluoro-6-iodo-17-methoxy-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-5-yl)phenoxy]acetic acid (PubChem CID 166627125) has the molecular formula C37H27BF2IN3O4 and a molecular weight of 753.35 g/mol. Its IUPAC name is 2-[4-(3,3-difluoro-6-iodo-17-methoxy-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-5-yl)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-(3,3-difluoro-6-iodo-17-methoxy-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-5-yl)phenoxy]acetic acid
PubChem CID166627125
Molecular FormulaC37H27BF2IN3O4
Molecular Weight753.35 g/mol
Exact Mass753.11
IUPAC Name2-[4-(3,3-difluoro-6-iodo-17-methoxy-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-5-yl)phenoxy]acetic acid
SMILESCOc1ccc2c(c1)CCc1c(-c3ccccc3)c3n(c1-2)[B-](F)(F)[N+]1=C(c2ccc(OCC(=O)O)cc2)C(I)=C(c2ccccc2)C1=N3
InChIInChI=1S/C37H27BF2IN3O4/c1-47-27-17-19-28-25(20-27)14-18-29-31(22-8-4-2-5-9-22)36-42-37-32(23-10-6-3-7-11-23)33(41)34(43(37)38(39,40)44(36)35(28)29)24-12-15-26(16-13-24)48-21-30(45)46/h2-13,15-17,19-20H,14,18,21H2,1H3,(H,45,46)
InChIKeyAJASRMKNJJJAKF-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-[4-(3,3-difluoro-6-iodo-17-methoxy-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-5-yl)phenoxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,3-difluoro-6-iodo-17-methoxy-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-5-yl)phenoxy]acetic acid?
The IUPAC name of 2-[4-(3,3-difluoro-6-iodo-17-methoxy-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-5-yl)phenoxy]acetic acid (CID 166627125) is 2-[4-(3,3-difluoro-6-iodo-17-methoxy-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-5-yl)phenoxy]acetic acid.
What is the SMILES notation for 2-[4-(3,3-difluoro-6-iodo-17-methoxy-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-5-yl)phenoxy]acetic acid?
The canonical SMILES for 2-[4-(3,3-difluoro-6-iodo-17-methoxy-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-5-yl)phenoxy]acetic acid is COc1ccc2c(c1)CCc1c(-c3ccccc3)c3n(c1-2)[B-](F)(F)[N+]1=C(c2ccc(OCC(=O)O)cc2)C(I)=C(c2ccccc2)C1=N3.
What is the InChIKey of 2-[4-(3,3-difluoro-6-iodo-17-methoxy-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-5-yl)phenoxy]acetic acid?
The InChIKey is AJASRMKNJJJAKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H27BF2IN3O4/c1-47-27-17-19-28-25(20-27)14-18-29-31(22-8-4-2-5-9-22)36-42-37-32(23-10-6-3-7-11-23)33(41)34(43(37)38(39,40)44(36)35(28)29)24-12-15-26(16-13-24)48-21-30(45)46/h2-13,15-17,19-20H,14,18,21H2,1H3,(H,45,46).
What are the key properties of 2-[4-(3,3-difluoro-6-iodo-17-methoxy-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-5-yl)phenoxy]acetic acid?
2-[4-(3,3-difluoro-6-iodo-17-methoxy-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-5-yl)phenoxy]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-[4-(3,3-difluoro-6-iodo-17-methoxy-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-5-yl)phenoxy]acetic acid is sourced from PubChem (CID 166627125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).