6-bromo-3,3-difluoro-17-methoxy-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-octaene

C36H27BBrF2N3O2 — CID 162650081

IUPAC6-bromo-3,3-difluoro-17-methoxy-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-octaene
SMILESCOc1ccc(C2=[N+]3C(=Nc4c(-c5ccccc5)c5c(n4[B-]3(F)F)-c3ccc(OC)cc3CC5)C(c3ccccc3)=C2Br)cc1
InChIInChI=1S/C36H27BBrF2N3O2/c1-44-26-16-13-24(14-17-26)33-32(38)31(23-11-7-4-8-12-23)36-41-35-30(22-9-5-3-6-10-22)29-19-15-25-21-27(45-2)18-20-28(25)34(29)43(35)37(39,40)42(33)36/h3-14,16-18,20-21H,15,19H2,1-2H3
InChIKeyITWSVUOVARMTLB-UHFFFAOYSA-N
MW662.34 g/mol
LogP8.53
Rot. Bonds5

About 6-bromo-3,3-difluoro-17-methoxy-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-octaene

6-bromo-3,3-difluoro-17-methoxy-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-octaene (PubChem CID 162650081) has the molecular formula C36H27BBrF2N3O2 and a molecular weight of 662.34 g/mol. Its IUPAC name is 6-bromo-3,3-difluoro-17-methoxy-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-octaene.

Molecular Properties

Compound Name6-bromo-3,3-difluoro-17-methoxy-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-octaene
PubChem CID162650081
Molecular FormulaC36H27BBrF2N3O2
Molecular Weight662.34 g/mol
Exact Mass661.13
IUPAC Name6-bromo-3,3-difluoro-17-methoxy-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-octaene
SMILESCOc1ccc(C2=[N+]3C(=Nc4c(-c5ccccc5)c5c(n4[B-]3(F)F)-c3ccc(OC)cc3CC5)C(c3ccccc3)=C2Br)cc1
InChIInChI=1S/C36H27BBrF2N3O2/c1-44-26-16-13-24(14-17-26)33-32(38)31(23-11-7-4-8-12-23)36-41-35-30(22-9-5-3-6-10-22)29-19-15-25-21-27(45-2)18-20-28(25)34(29)43(35)37(39,40)42(33)36/h3-14,16-18,20-21H,15,19H2,1-2H3
InChIKeyITWSVUOVARMTLB-UHFFFAOYSA-N
XLogP8.53
TPSA38.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.34
LogP ≤ 58.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-bromo-3,3-difluoro-17-methoxy-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-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3,3-difluoro-17-methoxy-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-octaene?
The IUPAC name of 6-bromo-3,3-difluoro-17-methoxy-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-octaene (CID 162650081) is 6-bromo-3,3-difluoro-17-methoxy-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-octaene.
What is the SMILES notation for 6-bromo-3,3-difluoro-17-methoxy-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-octaene?
The canonical SMILES for 6-bromo-3,3-difluoro-17-methoxy-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-octaene is COc1ccc(C2=[N+]3C(=Nc4c(-c5ccccc5)c5c(n4[B-]3(F)F)-c3ccc(OC)cc3CC5)C(c3ccccc3)=C2Br)cc1.
What is the InChIKey of 6-bromo-3,3-difluoro-17-methoxy-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-octaene?
The InChIKey is ITWSVUOVARMTLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H27BBrF2N3O2/c1-44-26-16-13-24(14-17-26)33-32(38)31(23-11-7-4-8-12-23)36-41-35-30(22-9-5-3-6-10-22)29-19-15-25-21-27(45-2)18-20-28(25)34(29)43(35)37(39,40)42(33)36/h3-14,16-18,20-21H,15,19H2,1-2H3.
What are the key properties of 6-bromo-3,3-difluoro-17-methoxy-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-octaene?
6-bromo-3,3-difluoro-17-methoxy-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-octaene has a molecular weight of 662.34 g/mol, XLogP of 8.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3,3-difluoro-17-methoxy-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-octaene is sourced from PubChem (CID 162650081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).