3,3-difluoro-6-iodo-17-methoxy-5-(4-methylphenyl)-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-octaene

C36H27BF2IN3O — CID 162650592

IUPAC3,3-difluoro-6-iodo-17-methoxy-5-(4-methylphenyl)-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-octaene
SMILESCOc1ccc2c(c1)CCc1c(-c3ccccc3)c3n(c1-2)[B-](F)(F)[N+]1=C(c2ccc(C)cc2)C(I)=C(c2ccccc2)C1=N3
InChIInChI=1S/C36H27BF2IN3O/c1-22-13-15-25(16-14-22)33-32(40)31(24-11-7-4-8-12-24)36-41-35-30(23-9-5-3-6-10-23)29-19-17-26-21-27(44-2)18-20-28(26)34(29)43(35)37(38,39)42(33)36/h3-16,18,20-21H,17,19H2,1-2H3
InChIKeyOICSWNHGTORBQD-UHFFFAOYSA-N
MW693.34 g/mol
LogP8.87
Rot. Bonds4

About 3,3-difluoro-6-iodo-17-methoxy-5-(4-methylphenyl)-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-octaene

3,3-difluoro-6-iodo-17-methoxy-5-(4-methylphenyl)-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-octaene (PubChem CID 162650592) has the molecular formula C36H27BF2IN3O and a molecular weight of 693.34 g/mol. Its IUPAC name is 3,3-difluoro-6-iodo-17-methoxy-5-(4-methylphenyl)-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-octaene.

Molecular Properties

Compound Name3,3-difluoro-6-iodo-17-methoxy-5-(4-methylphenyl)-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-octaene
PubChem CID162650592
Molecular FormulaC36H27BF2IN3O
Molecular Weight693.34 g/mol
Exact Mass693.13
IUPAC Name3,3-difluoro-6-iodo-17-methoxy-5-(4-methylphenyl)-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-octaene
SMILESCOc1ccc2c(c1)CCc1c(-c3ccccc3)c3n(c1-2)[B-](F)(F)[N+]1=C(c2ccc(C)cc2)C(I)=C(c2ccccc2)C1=N3
InChIInChI=1S/C36H27BF2IN3O/c1-22-13-15-25(16-14-22)33-32(40)31(24-11-7-4-8-12-24)36-41-35-30(23-9-5-3-6-10-23)29-19-17-26-21-27(44-2)18-20-28(26)34(29)43(35)37(38,39)42(33)36/h3-16,18,20-21H,17,19H2,1-2H3
InChIKeyOICSWNHGTORBQD-UHFFFAOYSA-N
XLogP8.87
TPSA29.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.34
LogP ≤ 58.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3,3-difluoro-6-iodo-17-methoxy-5-(4-methylphenyl)-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-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-6-iodo-17-methoxy-5-(4-methylphenyl)-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-octaene?
The IUPAC name of 3,3-difluoro-6-iodo-17-methoxy-5-(4-methylphenyl)-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-octaene (CID 162650592) is 3,3-difluoro-6-iodo-17-methoxy-5-(4-methylphenyl)-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-octaene.
What is the SMILES notation for 3,3-difluoro-6-iodo-17-methoxy-5-(4-methylphenyl)-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-octaene?
The canonical SMILES for 3,3-difluoro-6-iodo-17-methoxy-5-(4-methylphenyl)-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-octaene is COc1ccc2c(c1)CCc1c(-c3ccccc3)c3n(c1-2)[B-](F)(F)[N+]1=C(c2ccc(C)cc2)C(I)=C(c2ccccc2)C1=N3.
What is the InChIKey of 3,3-difluoro-6-iodo-17-methoxy-5-(4-methylphenyl)-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-octaene?
The InChIKey is OICSWNHGTORBQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H27BF2IN3O/c1-22-13-15-25(16-14-22)33-32(40)31(24-11-7-4-8-12-24)36-41-35-30(23-9-5-3-6-10-23)29-19-17-26-21-27(44-2)18-20-28(26)34(29)43(35)37(38,39)42(33)36/h3-16,18,20-21H,17,19H2,1-2H3.
What are the key properties of 3,3-difluoro-6-iodo-17-methoxy-5-(4-methylphenyl)-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-octaene?
3,3-difluoro-6-iodo-17-methoxy-5-(4-methylphenyl)-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-octaene has a molecular weight of 693.34 g/mol, XLogP of 8.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-6-iodo-17-methoxy-5-(4-methylphenyl)-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-octaene is sourced from PubChem (CID 162650592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).