2-(2-methylpropyl)-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

C31H30BF4N — CID 44888381

IUPAC2-(2-methylpropyl)-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
SMILESCC(C)C[n+]1c2c(c(-c3ccccc3)c3c1-c1ccccc1CC3)CCc1ccccc1-2.F[B-](F)(F)F
InChIInChI=1S/C31H30N.BF4/c1-21(2)20-32-30-25-14-8-6-10-22(25)16-18-27(30)29(24-12-4-3-5-13-24)28-19-17-23-11-7-9-15-26(23)31(28)32;2-1(3,4)5/h3-15,21H,16-20H2,1-2H3;/q+1;-1
InChIKeyJKYMPKBUMKSJTE-UHFFFAOYSA-N
MW503.39 g/mol
LogP8.13
Rot. Bonds3

About 2-(2-methylpropyl)-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-(2-methylpropyl)-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 44888381) has the molecular formula C31H30BF4N and a molecular weight of 503.39 g/mol. Its IUPAC name is 2-(2-methylpropyl)-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-(2-methylpropyl)-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 CID44888381
Molecular FormulaC31H30BF4N
Molecular Weight503.39 g/mol
Exact Mass503.24
IUPAC Name2-(2-methylpropyl)-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
SMILESCC(C)C[n+]1c2c(c(-c3ccccc3)c3c1-c1ccccc1CC3)CCc1ccccc1-2.F[B-](F)(F)F
InChIInChI=1S/C31H30N.BF4/c1-21(2)20-32-30-25-14-8-6-10-22(25)16-18-27(30)29(24-12-4-3-5-13-24)28-19-17-23-11-7-9-15-26(23)31(28)32;2-1(3,4)5/h3-15,21H,16-20H2,1-2H3;/q+1;-1
InChIKeyJKYMPKBUMKSJTE-UHFFFAOYSA-N
XLogP8.13
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.39
LogP ≤ 58.13
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-(2-methylpropyl)-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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropyl)-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-(2-methylpropyl)-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 44888381) is 2-(2-methylpropyl)-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-(2-methylpropyl)-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-(2-methylpropyl)-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 CC(C)C[n+]1c2c(c(-c3ccccc3)c3c1-c1ccccc1CC3)CCc1ccccc1-2.F[B-](F)(F)F.
What is the InChIKey of 2-(2-methylpropyl)-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 JKYMPKBUMKSJTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N.BF4/c1-21(2)20-32-30-25-14-8-6-10-22(25)16-18-27(30)29(24-12-4-3-5-13-24)28-19-17-23-11-7-9-15-26(23)31(28)32;2-1(3,4)5/h3-15,21H,16-20H2,1-2H3;/q+1;-1.
What are the key properties of 2-(2-methylpropyl)-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-(2-methylpropyl)-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 503.39 g/mol, XLogP of 8.13, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropyl)-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 44888381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).