8,8-bis(4-fluorophenyl)-4,12-diiodo-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C23H12F2I2N2 — CID 58516933

IUPAC8,8-bis(4-fluorophenyl)-4,12-diiodo-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESFc1ccc(C2(c3ccc(F)cc3)c3ccc(I)nc3-c3nc(I)ccc32)cc1
InChIInChI=1S/C23H12F2I2N2/c24-15-5-1-13(2-6-15)23(14-3-7-16(25)8-4-14)17-9-11-19(26)28-21(17)22-18(23)10-12-20(27)29-22/h1-12H
InChIKeyLNLSIFOPMCUCDX-UHFFFAOYSA-N
MW608.17 g/mol
LogP6.33
Rot. Bonds2

About 8,8-bis(4-fluorophenyl)-4,12-diiodo-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

8,8-bis(4-fluorophenyl)-4,12-diiodo-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 58516933) has the molecular formula C23H12F2I2N2 and a molecular weight of 608.17 g/mol. Its IUPAC name is 8,8-bis(4-fluorophenyl)-4,12-diiodo-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

Compound Name8,8-bis(4-fluorophenyl)-4,12-diiodo-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID58516933
Molecular FormulaC23H12F2I2N2
Molecular Weight608.17 g/mol
Exact Mass607.91
IUPAC Name8,8-bis(4-fluorophenyl)-4,12-diiodo-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESFc1ccc(C2(c3ccc(F)cc3)c3ccc(I)nc3-c3nc(I)ccc32)cc1
InChIInChI=1S/C23H12F2I2N2/c24-15-5-1-13(2-6-15)23(14-3-7-16(25)8-4-14)17-9-11-19(26)28-21(17)22-18(23)10-12-20(27)29-22/h1-12H
InChIKeyLNLSIFOPMCUCDX-UHFFFAOYSA-N
XLogP6.33
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.17
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 8,8-bis(4-fluorophenyl)-4,12-diiodo-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8,8-bis(4-fluorophenyl)-4,12-diiodo-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The IUPAC name of 8,8-bis(4-fluorophenyl)-4,12-diiodo-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 58516933) is 8,8-bis(4-fluorophenyl)-4,12-diiodo-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.
What is the SMILES notation for 8,8-bis(4-fluorophenyl)-4,12-diiodo-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The canonical SMILES for 8,8-bis(4-fluorophenyl)-4,12-diiodo-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is Fc1ccc(C2(c3ccc(F)cc3)c3ccc(I)nc3-c3nc(I)ccc32)cc1.
What is the InChIKey of 8,8-bis(4-fluorophenyl)-4,12-diiodo-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The InChIKey is LNLSIFOPMCUCDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H12F2I2N2/c24-15-5-1-13(2-6-15)23(14-3-7-16(25)8-4-14)17-9-11-19(26)28-21(17)22-18(23)10-12-20(27)29-22/h1-12H.
What are the key properties of 8,8-bis(4-fluorophenyl)-4,12-diiodo-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
8,8-bis(4-fluorophenyl)-4,12-diiodo-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 608.17 g/mol, XLogP of 6.33, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-bis(4-fluorophenyl)-4,12-diiodo-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 58516933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).