13-phenyl-2-[4-(trifluoromethoxy)phenyl]-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene

C34H25F3NO+ — CID 164684173

IUPAC13-phenyl-2-[4-(trifluoromethoxy)phenyl]-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene
SMILESFC(F)(F)Oc1ccc(-[n+]2c3c(c(-c4ccccc4)c4c2-c2ccccc2CC4)CCc2ccccc2-3)cc1
InChIInChI=1S/C34H25F3NO/c35-34(36,37)39-26-18-16-25(17-19-26)38-32-27-12-6-4-8-22(27)14-20-29(32)31(24-10-2-1-3-11-24)30-21-15-23-9-5-7-13-28(23)33(30)38/h1-13,16-19H,14-15,20-21H2/q+1
InChIKeyZIILZCTZOCPWRK-UHFFFAOYSA-N
MW520.57 g/mol
LogP8.06
Rot. Bonds3

About 13-phenyl-2-[4-(trifluoromethoxy)phenyl]-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene

13-phenyl-2-[4-(trifluoromethoxy)phenyl]-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene (PubChem CID 164684173) has the molecular formula C34H25F3NO+ and a molecular weight of 520.57 g/mol. Its IUPAC name is 13-phenyl-2-[4-(trifluoromethoxy)phenyl]-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene.

Molecular Properties

Compound Name13-phenyl-2-[4-(trifluoromethoxy)phenyl]-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene
PubChem CID164684173
Molecular FormulaC34H25F3NO+
Molecular Weight520.57 g/mol
Exact Mass520.19
IUPAC Name13-phenyl-2-[4-(trifluoromethoxy)phenyl]-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene
SMILESFC(F)(F)Oc1ccc(-[n+]2c3c(c(-c4ccccc4)c4c2-c2ccccc2CC4)CCc2ccccc2-3)cc1
InChIInChI=1S/C34H25F3NO/c35-34(36,37)39-26-18-16-25(17-19-26)38-32-27-12-6-4-8-22(27)14-20-29(32)31(24-10-2-1-3-11-24)30-21-15-23-9-5-7-13-28(23)33(30)38/h1-13,16-19H,14-15,20-21H2/q+1
InChIKeyZIILZCTZOCPWRK-UHFFFAOYSA-N
XLogP8.06
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.57
LogP ≤ 58.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 13-phenyl-2-[4-(trifluoromethoxy)phenyl]-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene?
The IUPAC name of 13-phenyl-2-[4-(trifluoromethoxy)phenyl]-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene (CID 164684173) is 13-phenyl-2-[4-(trifluoromethoxy)phenyl]-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene.
What is the SMILES notation for 13-phenyl-2-[4-(trifluoromethoxy)phenyl]-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene?
The canonical SMILES for 13-phenyl-2-[4-(trifluoromethoxy)phenyl]-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene is FC(F)(F)Oc1ccc(-[n+]2c3c(c(-c4ccccc4)c4c2-c2ccccc2CC4)CCc2ccccc2-3)cc1.
What is the InChIKey of 13-phenyl-2-[4-(trifluoromethoxy)phenyl]-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene?
The InChIKey is ZIILZCTZOCPWRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H25F3NO/c35-34(36,37)39-26-18-16-25(17-19-26)38-32-27-12-6-4-8-22(27)14-20-29(32)31(24-10-2-1-3-11-24)30-21-15-23-9-5-7-13-28(23)33(30)38/h1-13,16-19H,14-15,20-21H2/q+1.
What are the key properties of 13-phenyl-2-[4-(trifluoromethoxy)phenyl]-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene?
13-phenyl-2-[4-(trifluoromethoxy)phenyl]-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene has a molecular weight of 520.57 g/mol, XLogP of 8.06, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 13-phenyl-2-[4-(trifluoromethoxy)phenyl]-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene is sourced from PubChem (CID 164684173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).