(6aR)-5-methyl-12-phenyl-6a-(2,2,2-trifluoroethyl)-7H-benzo[j]phenanthridin-6-one

C26H20F3NO — CID 139048233

IUPAC(6aR)-5-methyl-12-phenyl-6a-(2,2,2-trifluoroethyl)-7H-benzo[j]phenanthridin-6-one
SMILESCN1C(=O)[C@@]2(CC(F)(F)F)Cc3ccccc3C(c3ccccc3)=C2c2ccccc21
InChIInChI=1S/C26H20F3NO/c1-30-21-14-8-7-13-20(21)23-22(17-9-3-2-4-10-17)19-12-6-5-11-18(19)15-25(23,24(30)31)16-26(27,28)29/h2-14H,15-16H2,1H3/t25-/m1/s1
InChIKeyKBBRQVLSZCZQHF-RUZDIDTESA-N
MW419.45 g/mol
LogP6.12
Rot. Bonds2

About (6aR)-5-methyl-12-phenyl-6a-(2,2,2-trifluoroethyl)-7H-benzo[j]phenanthridin-6-one

(6aR)-5-methyl-12-phenyl-6a-(2,2,2-trifluoroethyl)-7H-benzo[j]phenanthridin-6-one (PubChem CID 139048233) has the molecular formula C26H20F3NO and a molecular weight of 419.45 g/mol. Its IUPAC name is (6aR)-5-methyl-12-phenyl-6a-(2,2,2-trifluoroethyl)-7H-benzo[j]phenanthridin-6-one.

Molecular Properties

Compound Name(6aR)-5-methyl-12-phenyl-6a-(2,2,2-trifluoroethyl)-7H-benzo[j]phenanthridin-6-one
PubChem CID139048233
Molecular FormulaC26H20F3NO
Molecular Weight419.45 g/mol
Exact Mass419.15
IUPAC Name(6aR)-5-methyl-12-phenyl-6a-(2,2,2-trifluoroethyl)-7H-benzo[j]phenanthridin-6-one
SMILESCN1C(=O)[C@@]2(CC(F)(F)F)Cc3ccccc3C(c3ccccc3)=C2c2ccccc21
InChIInChI=1S/C26H20F3NO/c1-30-21-14-8-7-13-20(21)23-22(17-9-3-2-4-10-17)19-12-6-5-11-18(19)15-25(23,24(30)31)16-26(27,28)29/h2-14H,15-16H2,1H3/t25-/m1/s1
InChIKeyKBBRQVLSZCZQHF-RUZDIDTESA-N
XLogP6.12
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.45
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6aR)-5-methyl-12-phenyl-6a-(2,2,2-trifluoroethyl)-7H-benzo[j]phenanthridin-6-one?
The IUPAC name of (6aR)-5-methyl-12-phenyl-6a-(2,2,2-trifluoroethyl)-7H-benzo[j]phenanthridin-6-one (CID 139048233) is (6aR)-5-methyl-12-phenyl-6a-(2,2,2-trifluoroethyl)-7H-benzo[j]phenanthridin-6-one.
What is the SMILES notation for (6aR)-5-methyl-12-phenyl-6a-(2,2,2-trifluoroethyl)-7H-benzo[j]phenanthridin-6-one?
The canonical SMILES for (6aR)-5-methyl-12-phenyl-6a-(2,2,2-trifluoroethyl)-7H-benzo[j]phenanthridin-6-one is CN1C(=O)[C@@]2(CC(F)(F)F)Cc3ccccc3C(c3ccccc3)=C2c2ccccc21.
What is the InChIKey of (6aR)-5-methyl-12-phenyl-6a-(2,2,2-trifluoroethyl)-7H-benzo[j]phenanthridin-6-one?
The InChIKey is KBBRQVLSZCZQHF-RUZDIDTESA-N. The full InChI is InChI=1S/C26H20F3NO/c1-30-21-14-8-7-13-20(21)23-22(17-9-3-2-4-10-17)19-12-6-5-11-18(19)15-25(23,24(30)31)16-26(27,28)29/h2-14H,15-16H2,1H3/t25-/m1/s1.
What are the key properties of (6aR)-5-methyl-12-phenyl-6a-(2,2,2-trifluoroethyl)-7H-benzo[j]phenanthridin-6-one?
(6aR)-5-methyl-12-phenyl-6a-(2,2,2-trifluoroethyl)-7H-benzo[j]phenanthridin-6-one has a molecular weight of 419.45 g/mol, XLogP of 6.12, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR)-5-methyl-12-phenyl-6a-(2,2,2-trifluoroethyl)-7H-benzo[j]phenanthridin-6-one is sourced from PubChem (CID 139048233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).