[2,2-difluoro-10,12-dimethyl-6-[4-(10-pyridin-1-ium-1-yldecoxy)phenyl]-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl]-phenylmethanone

C39H43BF2N3O2+ — CID 140926856

IUPAC[2,2-difluoro-10,12-dimethyl-6-[4-(10-pyridin-1-ium-1-yldecoxy)phenyl]-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl]-phenylmethanone
SMILESCc1cc(C)n2c1C=C1C(c3ccc(OCCCCCCCCCC[n+]4ccccc4)cc3)=C(C(=O)c3ccccc3)C=[N+]1[B-]2(F)F
InChIInChI=1S/C39H43BF2N3O2/c1-30-27-31(2)45-36(30)28-37-38(35(29-44(37)40(45,41)42)39(46)33-17-11-9-12-18-33)32-19-21-34(22-20-32)47-26-16-8-6-4-3-5-7-13-23-43-24-14-10-15-25-43/h9-12,14-15,17-22,24-25,27-29H,3-8,13,16,23,26H2,1-2H3/q+1
InChIKeyYNSNLPIJXQEZOK-UHFFFAOYSA-N
MW634.60 g/mol
LogP8.60
Rot. Bonds15

About [2,2-difluoro-10,12-dimethyl-6-[4-(10-pyridin-1-ium-1-yldecoxy)phenyl]-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl]-phenylmethanone

[2,2-difluoro-10,12-dimethyl-6-[4-(10-pyridin-1-ium-1-yldecoxy)phenyl]-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl]-phenylmethanone (PubChem CID 140926856) has the molecular formula C39H43BF2N3O2+ and a molecular weight of 634.60 g/mol. Its IUPAC name is [2,2-difluoro-10,12-dimethyl-6-[4-(10-pyridin-1-ium-1-yldecoxy)phenyl]-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl]-phenylmethanone.

Molecular Properties

Compound Name[2,2-difluoro-10,12-dimethyl-6-[4-(10-pyridin-1-ium-1-yldecoxy)phenyl]-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl]-phenylmethanone
PubChem CID140926856
Molecular FormulaC39H43BF2N3O2+
Molecular Weight634.60 g/mol
Exact Mass634.34
IUPAC Name[2,2-difluoro-10,12-dimethyl-6-[4-(10-pyridin-1-ium-1-yldecoxy)phenyl]-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl]-phenylmethanone
SMILESCc1cc(C)n2c1C=C1C(c3ccc(OCCCCCCCCCC[n+]4ccccc4)cc3)=C(C(=O)c3ccccc3)C=[N+]1[B-]2(F)F
InChIInChI=1S/C39H43BF2N3O2/c1-30-27-31(2)45-36(30)28-37-38(35(29-44(37)40(45,41)42)39(46)33-17-11-9-12-18-33)32-19-21-34(22-20-32)47-26-16-8-6-4-3-5-7-13-23-43-24-14-10-15-25-43/h9-12,14-15,17-22,24-25,27-29H,3-8,13,16,23,26H2,1-2H3/q+1
InChIKeyYNSNLPIJXQEZOK-UHFFFAOYSA-N
XLogP8.60
TPSA38.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.60
LogP ≤ 58.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2,2-difluoro-10,12-dimethyl-6-[4-(10-pyridin-1-ium-1-yldecoxy)phenyl]-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl]-phenylmethanone?
The IUPAC name of [2,2-difluoro-10,12-dimethyl-6-[4-(10-pyridin-1-ium-1-yldecoxy)phenyl]-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl]-phenylmethanone (CID 140926856) is [2,2-difluoro-10,12-dimethyl-6-[4-(10-pyridin-1-ium-1-yldecoxy)phenyl]-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl]-phenylmethanone.
What is the SMILES notation for [2,2-difluoro-10,12-dimethyl-6-[4-(10-pyridin-1-ium-1-yldecoxy)phenyl]-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl]-phenylmethanone?
The canonical SMILES for [2,2-difluoro-10,12-dimethyl-6-[4-(10-pyridin-1-ium-1-yldecoxy)phenyl]-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl]-phenylmethanone is Cc1cc(C)n2c1C=C1C(c3ccc(OCCCCCCCCCC[n+]4ccccc4)cc3)=C(C(=O)c3ccccc3)C=[N+]1[B-]2(F)F.
What is the InChIKey of [2,2-difluoro-10,12-dimethyl-6-[4-(10-pyridin-1-ium-1-yldecoxy)phenyl]-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl]-phenylmethanone?
The InChIKey is YNSNLPIJXQEZOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43BF2N3O2/c1-30-27-31(2)45-36(30)28-37-38(35(29-44(37)40(45,41)42)39(46)33-17-11-9-12-18-33)32-19-21-34(22-20-32)47-26-16-8-6-4-3-5-7-13-23-43-24-14-10-15-25-43/h9-12,14-15,17-22,24-25,27-29H,3-8,13,16,23,26H2,1-2H3/q+1.
What are the key properties of [2,2-difluoro-10,12-dimethyl-6-[4-(10-pyridin-1-ium-1-yldecoxy)phenyl]-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl]-phenylmethanone?
[2,2-difluoro-10,12-dimethyl-6-[4-(10-pyridin-1-ium-1-yldecoxy)phenyl]-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl]-phenylmethanone has a molecular weight of 634.60 g/mol, XLogP of 8.60, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-difluoro-10,12-dimethyl-6-[4-(10-pyridin-1-ium-1-yldecoxy)phenyl]-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl]-phenylmethanone is sourced from PubChem (CID 140926856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).