16,16-difluoro-14,18-diphenyl-2,17-diaza-15-azonia-16-boranuidaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1(28),2,4(13),5,7,9,11,14,18,20,22,24,26-tridecaene

C36H22BF2N3 — CID 139253171

IUPAC16,16-difluoro-14,18-diphenyl-2,17-diaza-15-azonia-16-boranuidaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1(28),2,4(13),5,7,9,11,14,18,20,22,24,26-tridecaene
SMILESF[B-]1(F)n2c(-c3ccccc3)c3ccc4ccccc4c3c2N=C2c3c(ccc4ccccc34)C(c3ccccc3)=[N+]21
InChIInChI=1S/C36H22BF2N3/c38-37(39)41-33(25-13-3-1-4-14-25)29-21-19-23-11-7-9-17-27(23)31(29)35(41)40-36-32-28-18-10-8-12-24(28)20-22-30(32)34(42(36)37)26-15-5-2-6-16-26/h1-22H
InChIKeyHMLZUIOGGWOBSA-UHFFFAOYSA-N
MW545.40 g/mol
LogP8.79
Rot. Bonds2

About 16,16-difluoro-14,18-diphenyl-2,17-diaza-15-azonia-16-boranuidaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1(28),2,4(13),5,7,9,11,14,18,20,22,24,26-tridecaene

16,16-difluoro-14,18-diphenyl-2,17-diaza-15-azonia-16-boranuidaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1(28),2,4(13),5,7,9,11,14,18,20,22,24,26-tridecaene (PubChem CID 139253171) has the molecular formula C36H22BF2N3 and a molecular weight of 545.40 g/mol. Its IUPAC name is 16,16-difluoro-14,18-diphenyl-2,17-diaza-15-azonia-16-boranuidaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1(28),2,4(13),5,7,9,11,14,18,20,22,24,26-tridecaene.

Molecular Properties

Compound Name16,16-difluoro-14,18-diphenyl-2,17-diaza-15-azonia-16-boranuidaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1(28),2,4(13),5,7,9,11,14,18,20,22,24,26-tridecaene
PubChem CID139253171
Molecular FormulaC36H22BF2N3
Molecular Weight545.40 g/mol
Exact Mass545.19
IUPAC Name16,16-difluoro-14,18-diphenyl-2,17-diaza-15-azonia-16-boranuidaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1(28),2,4(13),5,7,9,11,14,18,20,22,24,26-tridecaene
SMILESF[B-]1(F)n2c(-c3ccccc3)c3ccc4ccccc4c3c2N=C2c3c(ccc4ccccc34)C(c3ccccc3)=[N+]21
InChIInChI=1S/C36H22BF2N3/c38-37(39)41-33(25-13-3-1-4-14-25)29-21-19-23-11-7-9-17-27(23)31(29)35(41)40-36-32-28-18-10-8-12-24(28)20-22-30(32)34(42(36)37)26-15-5-2-6-16-26/h1-22H
InChIKeyHMLZUIOGGWOBSA-UHFFFAOYSA-N
XLogP8.79
TPSA20.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.40
LogP ≤ 58.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 16,16-difluoro-14,18-diphenyl-2,17-diaza-15-azonia-16-boranuidaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1(28),2,4(13),5,7,9,11,14,18,20,22,24,26-tridecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16,16-difluoro-14,18-diphenyl-2,17-diaza-15-azonia-16-boranuidaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1(28),2,4(13),5,7,9,11,14,18,20,22,24,26-tridecaene?
The IUPAC name of 16,16-difluoro-14,18-diphenyl-2,17-diaza-15-azonia-16-boranuidaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1(28),2,4(13),5,7,9,11,14,18,20,22,24,26-tridecaene (CID 139253171) is 16,16-difluoro-14,18-diphenyl-2,17-diaza-15-azonia-16-boranuidaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1(28),2,4(13),5,7,9,11,14,18,20,22,24,26-tridecaene.
What is the SMILES notation for 16,16-difluoro-14,18-diphenyl-2,17-diaza-15-azonia-16-boranuidaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1(28),2,4(13),5,7,9,11,14,18,20,22,24,26-tridecaene?
The canonical SMILES for 16,16-difluoro-14,18-diphenyl-2,17-diaza-15-azonia-16-boranuidaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1(28),2,4(13),5,7,9,11,14,18,20,22,24,26-tridecaene is F[B-]1(F)n2c(-c3ccccc3)c3ccc4ccccc4c3c2N=C2c3c(ccc4ccccc34)C(c3ccccc3)=[N+]21.
What is the InChIKey of 16,16-difluoro-14,18-diphenyl-2,17-diaza-15-azonia-16-boranuidaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1(28),2,4(13),5,7,9,11,14,18,20,22,24,26-tridecaene?
The InChIKey is HMLZUIOGGWOBSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22BF2N3/c38-37(39)41-33(25-13-3-1-4-14-25)29-21-19-23-11-7-9-17-27(23)31(29)35(41)40-36-32-28-18-10-8-12-24(28)20-22-30(32)34(42(36)37)26-15-5-2-6-16-26/h1-22H.
What are the key properties of 16,16-difluoro-14,18-diphenyl-2,17-diaza-15-azonia-16-boranuidaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1(28),2,4(13),5,7,9,11,14,18,20,22,24,26-tridecaene?
16,16-difluoro-14,18-diphenyl-2,17-diaza-15-azonia-16-boranuidaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1(28),2,4(13),5,7,9,11,14,18,20,22,24,26-tridecaene has a molecular weight of 545.40 g/mol, XLogP of 8.79, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 16,16-difluoro-14,18-diphenyl-2,17-diaza-15-azonia-16-boranuidaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1(28),2,4(13),5,7,9,11,14,18,20,22,24,26-tridecaene is sourced from PubChem (CID 139253171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).