12,12-difluoro-10,14-diphenyl-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

C29H19BF2N2 — CID 132555373

IUPAC12,12-difluoro-10,14-diphenyl-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
SMILESF[B-]1(F)n2c(c3ccccc3c2-c2ccccc2)C=C2c3ccccc3C(c3ccccc3)=[N+]21
InChIInChI=1S/C29H19BF2N2/c31-30(32)33-26(22-15-7-9-17-24(22)28(33)20-11-3-1-4-12-20)19-27-23-16-8-10-18-25(23)29(34(27)30)21-13-5-2-6-14-21/h1-19H
InChIKeyRLOZJZRFRJISPV-UHFFFAOYSA-N
MW444.29 g/mol
LogP6.91
Rot. Bonds2

About 12,12-difluoro-10,14-diphenyl-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-diphenyl-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 132555373) has the molecular formula C29H19BF2N2 and a molecular weight of 444.29 g/mol. Its IUPAC name is 12,12-difluoro-10,14-diphenyl-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-diphenyl-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 CID132555373
Molecular FormulaC29H19BF2N2
Molecular Weight444.29 g/mol
Exact Mass444.16
IUPAC Name12,12-difluoro-10,14-diphenyl-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
SMILESF[B-]1(F)n2c(c3ccccc3c2-c2ccccc2)C=C2c3ccccc3C(c3ccccc3)=[N+]21
InChIInChI=1S/C29H19BF2N2/c31-30(32)33-26(22-15-7-9-17-24(22)28(33)20-11-3-1-4-12-20)19-27-23-16-8-10-18-25(23)29(34(27)30)21-13-5-2-6-14-21/h1-19H
InChIKeyRLOZJZRFRJISPV-UHFFFAOYSA-N
XLogP6.91
TPSA7.94 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.29
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 12,12-difluoro-10,14-diphenyl-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-diphenyl-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-diphenyl-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 132555373) is 12,12-difluoro-10,14-diphenyl-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-diphenyl-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-diphenyl-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 F[B-]1(F)n2c(c3ccccc3c2-c2ccccc2)C=C2c3ccccc3C(c3ccccc3)=[N+]21.
What is the InChIKey of 12,12-difluoro-10,14-diphenyl-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 RLOZJZRFRJISPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19BF2N2/c31-30(32)33-26(22-15-7-9-17-24(22)28(33)20-11-3-1-4-12-20)19-27-23-16-8-10-18-25(23)29(34(27)30)21-13-5-2-6-14-21/h1-19H.
What are the key properties of 12,12-difluoro-10,14-diphenyl-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-diphenyl-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 444.29 g/mol, XLogP of 6.91, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 12,12-difluoro-10,14-diphenyl-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 132555373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).