17,17-dimethyl-5-(2-methylphenyl)-14-[2-(trifluoromethoxy)phenyl]-5,14-diazoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene

C31H25F3N2O+2 — CID 160663783

IUPAC17,17-dimethyl-5-(2-methylphenyl)-14-[2-(trifluoromethoxy)phenyl]-5,14-diazoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene
SMILESCc1ccccc1-[n+]1ccc2c3c(ccc2c1)-c1cc[n+](-c2ccccc2OC(F)(F)F)cc1C3(C)C
InChIInChI=1S/C31H25F3N2O/c1-20-8-4-5-9-26(20)35-16-14-22-21(18-35)12-13-24-23-15-17-36(19-25(23)30(2,3)29(22)24)27-10-6-7-11-28(27)37-31(32,33)34/h4-19H,1-3H3/q+2
InChIKeyFJNBMJIBNYFYCU-UHFFFAOYSA-N
MW498.55 g/mol
LogP6.91
Rot. Bonds3

About 17,17-dimethyl-5-(2-methylphenyl)-14-[2-(trifluoromethoxy)phenyl]-5,14-diazoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene

17,17-dimethyl-5-(2-methylphenyl)-14-[2-(trifluoromethoxy)phenyl]-5,14-diazoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene (PubChem CID 160663783) has the molecular formula C31H25F3N2O+2 and a molecular weight of 498.55 g/mol. Its IUPAC name is 17,17-dimethyl-5-(2-methylphenyl)-14-[2-(trifluoromethoxy)phenyl]-5,14-diazoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene.

Molecular Properties

Compound Name17,17-dimethyl-5-(2-methylphenyl)-14-[2-(trifluoromethoxy)phenyl]-5,14-diazoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene
PubChem CID160663783
Molecular FormulaC31H25F3N2O+2
Molecular Weight498.55 g/mol
Exact Mass498.19
IUPAC Name17,17-dimethyl-5-(2-methylphenyl)-14-[2-(trifluoromethoxy)phenyl]-5,14-diazoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene
SMILESCc1ccccc1-[n+]1ccc2c3c(ccc2c1)-c1cc[n+](-c2ccccc2OC(F)(F)F)cc1C3(C)C
InChIInChI=1S/C31H25F3N2O/c1-20-8-4-5-9-26(20)35-16-14-22-21(18-35)12-13-24-23-15-17-36(19-25(23)30(2,3)29(22)24)27-10-6-7-11-28(27)37-31(32,33)34/h4-19H,1-3H3/q+2
InChIKeyFJNBMJIBNYFYCU-UHFFFAOYSA-N
XLogP6.91
TPSA16.99 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.55
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_B(2)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 17,17-dimethyl-5-(2-methylphenyl)-14-[2-(trifluoromethoxy)phenyl]-5,14-diazoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene?
The IUPAC name of 17,17-dimethyl-5-(2-methylphenyl)-14-[2-(trifluoromethoxy)phenyl]-5,14-diazoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene (CID 160663783) is 17,17-dimethyl-5-(2-methylphenyl)-14-[2-(trifluoromethoxy)phenyl]-5,14-diazoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene.
What is the SMILES notation for 17,17-dimethyl-5-(2-methylphenyl)-14-[2-(trifluoromethoxy)phenyl]-5,14-diazoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene?
The canonical SMILES for 17,17-dimethyl-5-(2-methylphenyl)-14-[2-(trifluoromethoxy)phenyl]-5,14-diazoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene is Cc1ccccc1-[n+]1ccc2c3c(ccc2c1)-c1cc[n+](-c2ccccc2OC(F)(F)F)cc1C3(C)C.
What is the InChIKey of 17,17-dimethyl-5-(2-methylphenyl)-14-[2-(trifluoromethoxy)phenyl]-5,14-diazoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene?
The InChIKey is FJNBMJIBNYFYCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25F3N2O/c1-20-8-4-5-9-26(20)35-16-14-22-21(18-35)12-13-24-23-15-17-36(19-25(23)30(2,3)29(22)24)27-10-6-7-11-28(27)37-31(32,33)34/h4-19H,1-3H3/q+2.
What are the key properties of 17,17-dimethyl-5-(2-methylphenyl)-14-[2-(trifluoromethoxy)phenyl]-5,14-diazoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene?
17,17-dimethyl-5-(2-methylphenyl)-14-[2-(trifluoromethoxy)phenyl]-5,14-diazoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene has a molecular weight of 498.55 g/mol, XLogP of 6.91, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 17,17-dimethyl-5-(2-methylphenyl)-14-[2-(trifluoromethoxy)phenyl]-5,14-diazoniatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene is sourced from PubChem (CID 160663783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).