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

C34H27BF5N — CID 170780724

IUPAC2-[(4-fluorophenyl)methyl]-13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene tetrafluoroborate
SMILESF[B-](F)(F)F.Fc1ccc(C[n+]2c3c(c(-c4ccccc4)c4c2-c2ccccc2CC4)CCc2ccccc2-3)cc1
InChIInChI=1S/C34H27FN.BF4/c35-27-18-14-23(15-19-27)22-36-33-28-12-6-4-8-24(28)16-20-30(33)32(26-10-2-1-3-11-26)31-21-17-25-9-5-7-13-29(25)34(31)36;2-1(3,4)5/h1-15,18-19H,16-17,20-22H2;/q+1;-1
InChIKeyRPQLGXNELSPATK-UHFFFAOYSA-N
MW555.40 g/mol
LogP8.66
Rot. Bonds3

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

2-[(4-fluorophenyl)methyl]-13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene tetrafluoroborate (PubChem CID 170780724) has the molecular formula C34H27BF5N and a molecular weight of 555.40 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene tetrafluoroborate.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]-13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene tetrafluoroborate
PubChem CID170780724
Molecular FormulaC34H27BF5N
Molecular Weight555.40 g/mol
Exact Mass555.22
IUPAC Name2-[(4-fluorophenyl)methyl]-13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene tetrafluoroborate
SMILESF[B-](F)(F)F.Fc1ccc(C[n+]2c3c(c(-c4ccccc4)c4c2-c2ccccc2CC4)CCc2ccccc2-3)cc1
InChIInChI=1S/C34H27FN.BF4/c35-27-18-14-23(15-19-27)22-36-33-28-12-6-4-8-24(28)16-20-30(33)32(26-10-2-1-3-11-26)31-21-17-25-9-5-7-13-29(25)34(31)36;2-1(3,4)5/h1-15,18-19H,16-17,20-22H2;/q+1;-1
InChIKeyRPQLGXNELSPATK-UHFFFAOYSA-N
XLogP8.66
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.40
LogP ≤ 58.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-[(4-fluorophenyl)methyl]-13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene tetrafluoroborate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl]-13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene tetrafluoroborate?
The IUPAC name of 2-[(4-fluorophenyl)methyl]-13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene tetrafluoroborate (CID 170780724) is 2-[(4-fluorophenyl)methyl]-13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene tetrafluoroborate.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene tetrafluoroborate?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]-13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene tetrafluoroborate is F[B-](F)(F)F.Fc1ccc(C[n+]2c3c(c(-c4ccccc4)c4c2-c2ccccc2CC4)CCc2ccccc2-3)cc1.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]-13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene tetrafluoroborate?
The InChIKey is RPQLGXNELSPATK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27FN.BF4/c35-27-18-14-23(15-19-27)22-36-33-28-12-6-4-8-24(28)16-20-30(33)32(26-10-2-1-3-11-26)31-21-17-25-9-5-7-13-29(25)34(31)36;2-1(3,4)5/h1-15,18-19H,16-17,20-22H2;/q+1;-1.
What are the key properties of 2-[(4-fluorophenyl)methyl]-13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene tetrafluoroborate?
2-[(4-fluorophenyl)methyl]-13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene tetrafluoroborate has a molecular weight of 555.40 g/mol, XLogP of 8.66, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl]-13-phenyl-2-azoniapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,13,17,19,21-nonaene tetrafluoroborate is sourced from PubChem (CID 170780724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).