18-(3,5-difluorophenyl)-7-phenyl-7,18-diazapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5,8,10,12,14,16-octaene

C28H16F2N2 — CID 118183827

IUPAC18-(3,5-difluorophenyl)-7-phenyl-7,18-diazapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5,8,10,12,14,16-octaene
SMILESFc1cc(F)cc(-n2c3cccc4c5ccn(-c6ccccc6)c5c5cccc2c5c43)c1
InChIInChI=1S/C28H16F2N2/c29-17-14-18(30)16-20(15-17)32-24-10-4-8-21-22-12-13-31(19-6-2-1-3-7-19)28(22)23-9-5-11-25(32)27(23)26(21)24/h1-16H
InChIKeyOIBYCVJTSFXHRI-UHFFFAOYSA-N
MW418.45 g/mol
LogP7.60
Rot. Bonds2

About 18-(3,5-difluorophenyl)-7-phenyl-7,18-diazapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5,8,10,12,14,16-octaene

18-(3,5-difluorophenyl)-7-phenyl-7,18-diazapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5,8,10,12,14,16-octaene (PubChem CID 118183827) has the molecular formula C28H16F2N2 and a molecular weight of 418.45 g/mol. Its IUPAC name is 18-(3,5-difluorophenyl)-7-phenyl-7,18-diazapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5,8,10,12,14,16-octaene.

Molecular Properties

Compound Name18-(3,5-difluorophenyl)-7-phenyl-7,18-diazapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5,8,10,12,14,16-octaene
PubChem CID118183827
Molecular FormulaC28H16F2N2
Molecular Weight418.45 g/mol
Exact Mass418.13
IUPAC Name18-(3,5-difluorophenyl)-7-phenyl-7,18-diazapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5,8,10,12,14,16-octaene
SMILESFc1cc(F)cc(-n2c3cccc4c5ccn(-c6ccccc6)c5c5cccc2c5c43)c1
InChIInChI=1S/C28H16F2N2/c29-17-14-18(30)16-20(15-17)32-24-10-4-8-21-22-12-13-31(19-6-2-1-3-7-19)28(22)23-9-5-11-25(32)27(23)26(21)24/h1-16H
InChIKeyOIBYCVJTSFXHRI-UHFFFAOYSA-N
XLogP7.60
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.45
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 18-(3,5-difluorophenyl)-7-phenyl-7,18-diazapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5,8,10,12,14,16-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 18-(3,5-difluorophenyl)-7-phenyl-7,18-diazapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5,8,10,12,14,16-octaene?
The IUPAC name of 18-(3,5-difluorophenyl)-7-phenyl-7,18-diazapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5,8,10,12,14,16-octaene (CID 118183827) is 18-(3,5-difluorophenyl)-7-phenyl-7,18-diazapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5,8,10,12,14,16-octaene.
What is the SMILES notation for 18-(3,5-difluorophenyl)-7-phenyl-7,18-diazapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5,8,10,12,14,16-octaene?
The canonical SMILES for 18-(3,5-difluorophenyl)-7-phenyl-7,18-diazapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5,8,10,12,14,16-octaene is Fc1cc(F)cc(-n2c3cccc4c5ccn(-c6ccccc6)c5c5cccc2c5c43)c1.
What is the InChIKey of 18-(3,5-difluorophenyl)-7-phenyl-7,18-diazapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5,8,10,12,14,16-octaene?
The InChIKey is OIBYCVJTSFXHRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16F2N2/c29-17-14-18(30)16-20(15-17)32-24-10-4-8-21-22-12-13-31(19-6-2-1-3-7-19)28(22)23-9-5-11-25(32)27(23)26(21)24/h1-16H.
What are the key properties of 18-(3,5-difluorophenyl)-7-phenyl-7,18-diazapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5,8,10,12,14,16-octaene?
18-(3,5-difluorophenyl)-7-phenyl-7,18-diazapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5,8,10,12,14,16-octaene has a molecular weight of 418.45 g/mol, XLogP of 7.60, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 18-(3,5-difluorophenyl)-7-phenyl-7,18-diazapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5,8,10,12,14,16-octaene is sourced from PubChem (CID 118183827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).