18-(3,5-difluorophenyl)-4-phenyl-4,18-diazapentacyclo[13.2.1.03,7.08,17.011,16]octadeca-1(17),2,5,7,9,11(16),12,14-octaene

C28H16F2N2 — CID 118183752

IUPAC18-(3,5-difluorophenyl)-4-phenyl-4,18-diazapentacyclo[13.2.1.03,7.08,17.011,16]octadeca-1(17),2,5,7,9,11(16),12,14-octaene
SMILESFc1cc(F)cc(-n2c3cccc4ccc5c6ccn(-c7ccccc7)c6cc2c5c43)c1
InChIInChI=1S/C28H16F2N2/c29-18-13-19(30)15-21(14-18)32-24-8-4-5-17-9-10-23-22-11-12-31(20-6-2-1-3-7-20)25(22)16-26(32)28(23)27(17)24/h1-16H
InChIKeyZTUARTCPOGFZIR-UHFFFAOYSA-N
MW418.45 g/mol
LogP7.60
Rot. Bonds2

About 18-(3,5-difluorophenyl)-4-phenyl-4,18-diazapentacyclo[13.2.1.03,7.08,17.011,16]octadeca-1(17),2,5,7,9,11(16),12,14-octaene

18-(3,5-difluorophenyl)-4-phenyl-4,18-diazapentacyclo[13.2.1.03,7.08,17.011,16]octadeca-1(17),2,5,7,9,11(16),12,14-octaene (PubChem CID 118183752) has the molecular formula C28H16F2N2 and a molecular weight of 418.45 g/mol. Its IUPAC name is 18-(3,5-difluorophenyl)-4-phenyl-4,18-diazapentacyclo[13.2.1.03,7.08,17.011,16]octadeca-1(17),2,5,7,9,11(16),12,14-octaene.

Molecular Properties

Compound Name18-(3,5-difluorophenyl)-4-phenyl-4,18-diazapentacyclo[13.2.1.03,7.08,17.011,16]octadeca-1(17),2,5,7,9,11(16),12,14-octaene
PubChem CID118183752
Molecular FormulaC28H16F2N2
Molecular Weight418.45 g/mol
Exact Mass418.13
IUPAC Name18-(3,5-difluorophenyl)-4-phenyl-4,18-diazapentacyclo[13.2.1.03,7.08,17.011,16]octadeca-1(17),2,5,7,9,11(16),12,14-octaene
SMILESFc1cc(F)cc(-n2c3cccc4ccc5c6ccn(-c7ccccc7)c6cc2c5c43)c1
InChIInChI=1S/C28H16F2N2/c29-18-13-19(30)15-21(14-18)32-24-8-4-5-17-9-10-23-22-11-12-31(20-6-2-1-3-7-20)25(22)16-26(32)28(23)27(17)24/h1-16H
InChIKeyZTUARTCPOGFZIR-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)-4-phenyl-4,18-diazapentacyclo[13.2.1.03,7.08,17.011,16]octadeca-1(17),2,5,7,9,11(16),12,14-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 18-(3,5-difluorophenyl)-4-phenyl-4,18-diazapentacyclo[13.2.1.03,7.08,17.011,16]octadeca-1(17),2,5,7,9,11(16),12,14-octaene?
The IUPAC name of 18-(3,5-difluorophenyl)-4-phenyl-4,18-diazapentacyclo[13.2.1.03,7.08,17.011,16]octadeca-1(17),2,5,7,9,11(16),12,14-octaene (CID 118183752) is 18-(3,5-difluorophenyl)-4-phenyl-4,18-diazapentacyclo[13.2.1.03,7.08,17.011,16]octadeca-1(17),2,5,7,9,11(16),12,14-octaene.
What is the SMILES notation for 18-(3,5-difluorophenyl)-4-phenyl-4,18-diazapentacyclo[13.2.1.03,7.08,17.011,16]octadeca-1(17),2,5,7,9,11(16),12,14-octaene?
The canonical SMILES for 18-(3,5-difluorophenyl)-4-phenyl-4,18-diazapentacyclo[13.2.1.03,7.08,17.011,16]octadeca-1(17),2,5,7,9,11(16),12,14-octaene is Fc1cc(F)cc(-n2c3cccc4ccc5c6ccn(-c7ccccc7)c6cc2c5c43)c1.
What is the InChIKey of 18-(3,5-difluorophenyl)-4-phenyl-4,18-diazapentacyclo[13.2.1.03,7.08,17.011,16]octadeca-1(17),2,5,7,9,11(16),12,14-octaene?
The InChIKey is ZTUARTCPOGFZIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16F2N2/c29-18-13-19(30)15-21(14-18)32-24-8-4-5-17-9-10-23-22-11-12-31(20-6-2-1-3-7-20)25(22)16-26(32)28(23)27(17)24/h1-16H.
What are the key properties of 18-(3,5-difluorophenyl)-4-phenyl-4,18-diazapentacyclo[13.2.1.03,7.08,17.011,16]octadeca-1(17),2,5,7,9,11(16),12,14-octaene?
18-(3,5-difluorophenyl)-4-phenyl-4,18-diazapentacyclo[13.2.1.03,7.08,17.011,16]octadeca-1(17),2,5,7,9,11(16),12,14-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)-4-phenyl-4,18-diazapentacyclo[13.2.1.03,7.08,17.011,16]octadeca-1(17),2,5,7,9,11(16),12,14-octaene is sourced from PubChem (CID 118183752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).