12,12-difluoro-2,10,14-triphenyl-13-aza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4(9),10,14-pentaene

C35H31BF2N2 — CID 139177321

IUPAC12,12-difluoro-2,10,14-triphenyl-13-aza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4(9),10,14-pentaene
SMILESF[B-]1(F)n2c(c3c(c2-c2ccccc2)CCCC3)C(c2ccccc2)=C2C3=C(CCCC3)C(c3ccccc3)=[N+]21
InChIInChI=1S/C35H31BF2N2/c37-36(38)39-32(25-16-6-2-7-17-25)27-20-10-12-22-29(27)34(39)31(24-14-4-1-5-15-24)35-30-23-13-11-21-28(30)33(40(35)36)26-18-8-3-9-19-26/h1-9,14-19H,10-13,20-23H2
InChIKeyOMTLXVHQMGINOP-UHFFFAOYSA-N
MW528.46 g/mol
LogP8.42
Rot. Bonds3

About 12,12-difluoro-2,10,14-triphenyl-13-aza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4(9),10,14-pentaene

12,12-difluoro-2,10,14-triphenyl-13-aza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4(9),10,14-pentaene (PubChem CID 139177321) has the molecular formula C35H31BF2N2 and a molecular weight of 528.46 g/mol. Its IUPAC name is 12,12-difluoro-2,10,14-triphenyl-13-aza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4(9),10,14-pentaene.

Molecular Properties

Compound Name12,12-difluoro-2,10,14-triphenyl-13-aza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4(9),10,14-pentaene
PubChem CID139177321
Molecular FormulaC35H31BF2N2
Molecular Weight528.46 g/mol
Exact Mass528.25
IUPAC Name12,12-difluoro-2,10,14-triphenyl-13-aza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4(9),10,14-pentaene
SMILESF[B-]1(F)n2c(c3c(c2-c2ccccc2)CCCC3)C(c2ccccc2)=C2C3=C(CCCC3)C(c3ccccc3)=[N+]21
InChIInChI=1S/C35H31BF2N2/c37-36(38)39-32(25-16-6-2-7-17-25)27-20-10-12-22-29(27)34(39)31(24-14-4-1-5-15-24)35-30-23-13-11-21-28(30)33(40(35)36)26-18-8-3-9-19-26/h1-9,14-19H,10-13,20-23H2
InChIKeyOMTLXVHQMGINOP-UHFFFAOYSA-N
XLogP8.42
TPSA7.94 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.46
LogP ≤ 58.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 12,12-difluoro-2,10,14-triphenyl-13-aza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4(9),10,14-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12,12-difluoro-2,10,14-triphenyl-13-aza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4(9),10,14-pentaene?
The IUPAC name of 12,12-difluoro-2,10,14-triphenyl-13-aza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4(9),10,14-pentaene (CID 139177321) is 12,12-difluoro-2,10,14-triphenyl-13-aza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4(9),10,14-pentaene.
What is the SMILES notation for 12,12-difluoro-2,10,14-triphenyl-13-aza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4(9),10,14-pentaene?
The canonical SMILES for 12,12-difluoro-2,10,14-triphenyl-13-aza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4(9),10,14-pentaene is F[B-]1(F)n2c(c3c(c2-c2ccccc2)CCCC3)C(c2ccccc2)=C2C3=C(CCCC3)C(c3ccccc3)=[N+]21.
What is the InChIKey of 12,12-difluoro-2,10,14-triphenyl-13-aza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4(9),10,14-pentaene?
The InChIKey is OMTLXVHQMGINOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31BF2N2/c37-36(38)39-32(25-16-6-2-7-17-25)27-20-10-12-22-29(27)34(39)31(24-14-4-1-5-15-24)35-30-23-13-11-21-28(30)33(40(35)36)26-18-8-3-9-19-26/h1-9,14-19H,10-13,20-23H2.
What are the key properties of 12,12-difluoro-2,10,14-triphenyl-13-aza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4(9),10,14-pentaene?
12,12-difluoro-2,10,14-triphenyl-13-aza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4(9),10,14-pentaene has a molecular weight of 528.46 g/mol, XLogP of 8.42, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 12,12-difluoro-2,10,14-triphenyl-13-aza-11-azonia-12-boranuidapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(20),2,4(9),10,14-pentaene is sourced from PubChem (CID 139177321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).