6,9-bis(1-adamantyl)-8-fluorophenanthridine

C33H36FN — CID 154722085

IUPAC6,9-bis(1-adamantyl)-8-fluorophenanthridine
SMILESFc1cc2c(C34CC5CC(CC(C5)C3)C4)nc3ccccc3c2cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C33H36FN/c34-29-12-27-26(11-28(29)32-13-19-5-20(14-32)7-21(6-19)15-32)25-3-1-2-4-30(25)35-31(27)33-16-22-8-23(17-33)10-24(9-22)18-33/h1-4,11-12,19-24H,5-10,13-18H2
InChIKeyBHGDYPUOGZFXIS-UHFFFAOYSA-N
MW465.66 g/mol
LogP8.46
Rot. Bonds2

About 6,9-bis(1-adamantyl)-8-fluorophenanthridine

6,9-bis(1-adamantyl)-8-fluorophenanthridine (PubChem CID 154722085) has the molecular formula C33H36FN and a molecular weight of 465.66 g/mol. Its IUPAC name is 6,9-bis(1-adamantyl)-8-fluorophenanthridine.

Molecular Properties

Compound Name6,9-bis(1-adamantyl)-8-fluorophenanthridine
PubChem CID154722085
Molecular FormulaC33H36FN
Molecular Weight465.66 g/mol
Exact Mass465.28
IUPAC Name6,9-bis(1-adamantyl)-8-fluorophenanthridine
SMILESFc1cc2c(C34CC5CC(CC(C5)C3)C4)nc3ccccc3c2cc1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C33H36FN/c34-29-12-27-26(11-28(29)32-13-19-5-20(14-32)7-21(6-19)15-32)25-3-1-2-4-30(25)35-31(27)33-16-22-8-23(17-33)10-24(9-22)18-33/h1-4,11-12,19-24H,5-10,13-18H2
InChIKeyBHGDYPUOGZFXIS-UHFFFAOYSA-N
XLogP8.46
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.66
LogP ≤ 58.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,9-bis(1-adamantyl)-8-fluorophenanthridine?
The IUPAC name of 6,9-bis(1-adamantyl)-8-fluorophenanthridine (CID 154722085) is 6,9-bis(1-adamantyl)-8-fluorophenanthridine.
What is the SMILES notation for 6,9-bis(1-adamantyl)-8-fluorophenanthridine?
The canonical SMILES for 6,9-bis(1-adamantyl)-8-fluorophenanthridine is Fc1cc2c(C34CC5CC(CC(C5)C3)C4)nc3ccccc3c2cc1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 6,9-bis(1-adamantyl)-8-fluorophenanthridine?
The InChIKey is BHGDYPUOGZFXIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36FN/c34-29-12-27-26(11-28(29)32-13-19-5-20(14-32)7-21(6-19)15-32)25-3-1-2-4-30(25)35-31(27)33-16-22-8-23(17-33)10-24(9-22)18-33/h1-4,11-12,19-24H,5-10,13-18H2.
What are the key properties of 6,9-bis(1-adamantyl)-8-fluorophenanthridine?
6,9-bis(1-adamantyl)-8-fluorophenanthridine has a molecular weight of 465.66 g/mol, XLogP of 8.46, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6,9-bis(1-adamantyl)-8-fluorophenanthridine is sourced from PubChem (CID 154722085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).