12,12-difluoro-10,14-dimethyl-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)-13-aza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4,6,8,10,14,16,18-nonaene

C33H33BF2N2O5 — CID 101173031

IUPAC12,12-difluoro-10,14-dimethyl-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)-13-aza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4,6,8,10,14,16,18-nonaene
SMILESCC1=[N+]2C(=C(c3ccc4c(c3)OCCOCCOCCOCCO4)c3c4ccccc4c(C)n3[B-]2(F)F)c2ccccc21
InChIInChI=1S/C33H33BF2N2O5/c1-22-25-7-3-5-9-27(25)32-31(33-28-10-6-4-8-26(28)23(2)38(33)34(35,36)37(22)32)24-11-12-29-30(21-24)43-20-18-41-16-14-39-13-15-40-17-19-42-29/h3-12,21H,13-20H2,1-2H3
InChIKeyPZVYESIGKXITIU-UHFFFAOYSA-N
MW586.44 g/mol
LogP5.76
Rot. Bonds1

About 12,12-difluoro-10,14-dimethyl-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)-13-aza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4,6,8,10,14,16,18-nonaene

12,12-difluoro-10,14-dimethyl-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)-13-aza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4,6,8,10,14,16,18-nonaene (PubChem CID 101173031) has the molecular formula C33H33BF2N2O5 and a molecular weight of 586.44 g/mol. Its IUPAC name is 12,12-difluoro-10,14-dimethyl-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)-13-aza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4,6,8,10,14,16,18-nonaene.

Molecular Properties

Compound Name12,12-difluoro-10,14-dimethyl-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)-13-aza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4,6,8,10,14,16,18-nonaene
PubChem CID101173031
Molecular FormulaC33H33BF2N2O5
Molecular Weight586.44 g/mol
Exact Mass586.25
IUPAC Name12,12-difluoro-10,14-dimethyl-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)-13-aza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4,6,8,10,14,16,18-nonaene
SMILESCC1=[N+]2C(=C(c3ccc4c(c3)OCCOCCOCCOCCO4)c3c4ccccc4c(C)n3[B-]2(F)F)c2ccccc21
InChIInChI=1S/C33H33BF2N2O5/c1-22-25-7-3-5-9-27(25)32-31(33-28-10-6-4-8-26(28)23(2)38(33)34(35,36)37(22)32)24-11-12-29-30(21-24)43-20-18-41-16-14-39-13-15-40-17-19-42-29/h3-12,21H,13-20H2,1-2H3
InChIKeyPZVYESIGKXITIU-UHFFFAOYSA-N
XLogP5.76
TPSA54.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.44
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 12,12-difluoro-10,14-dimethyl-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)-13-aza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4,6,8,10,14,16,18-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12,12-difluoro-10,14-dimethyl-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)-13-aza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4,6,8,10,14,16,18-nonaene?
The IUPAC name of 12,12-difluoro-10,14-dimethyl-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)-13-aza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4,6,8,10,14,16,18-nonaene (CID 101173031) is 12,12-difluoro-10,14-dimethyl-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)-13-aza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4,6,8,10,14,16,18-nonaene.
What is the SMILES notation for 12,12-difluoro-10,14-dimethyl-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)-13-aza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4,6,8,10,14,16,18-nonaene?
The canonical SMILES for 12,12-difluoro-10,14-dimethyl-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)-13-aza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4,6,8,10,14,16,18-nonaene is CC1=[N+]2C(=C(c3ccc4c(c3)OCCOCCOCCOCCO4)c3c4ccccc4c(C)n3[B-]2(F)F)c2ccccc21.
What is the InChIKey of 12,12-difluoro-10,14-dimethyl-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)-13-aza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4,6,8,10,14,16,18-nonaene?
The InChIKey is PZVYESIGKXITIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33BF2N2O5/c1-22-25-7-3-5-9-27(25)32-31(33-28-10-6-4-8-26(28)23(2)38(33)34(35,36)37(22)32)24-11-12-29-30(21-24)43-20-18-41-16-14-39-13-15-40-17-19-42-29/h3-12,21H,13-20H2,1-2H3.
What are the key properties of 12,12-difluoro-10,14-dimethyl-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)-13-aza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4,6,8,10,14,16,18-nonaene?
12,12-difluoro-10,14-dimethyl-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)-13-aza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4,6,8,10,14,16,18-nonaene has a molecular weight of 586.44 g/mol, XLogP of 5.76, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12,12-difluoro-10,14-dimethyl-2-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)-13-aza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4,6,8,10,14,16,18-nonaene is sourced from PubChem (CID 101173031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).