10-(2,6-ditert-butylphenyl)imino-2-(trifluoromethyl)phenanthren-9-one

C29H28F3NO — CID 59748663

IUPAC10-(2,6-ditert-butylphenyl)imino-2-(trifluoromethyl)phenanthren-9-one
SMILESCC(C)(C)c1cccc(C(C)(C)C)c1/N=C1\C(=O)c2ccccc2-c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C29H28F3NO/c1-27(2,3)22-12-9-13-23(28(4,5)6)25(22)33-24-21-16-17(29(30,31)32)14-15-19(21)18-10-7-8-11-20(18)26(24)34/h7-16H,1-6H3/b33-24-
InChIKeyJWJDAQYPOAPRGM-GIBOGKFOSA-N
MW463.54 g/mol
LogP8.28
Rot. Bonds1

About 10-(2,6-ditert-butylphenyl)imino-2-(trifluoromethyl)phenanthren-9-one

10-(2,6-ditert-butylphenyl)imino-2-(trifluoromethyl)phenanthren-9-one (PubChem CID 59748663) has the molecular formula C29H28F3NO and a molecular weight of 463.54 g/mol. Its IUPAC name is 10-(2,6-ditert-butylphenyl)imino-2-(trifluoromethyl)phenanthren-9-one.

Molecular Properties

Compound Name10-(2,6-ditert-butylphenyl)imino-2-(trifluoromethyl)phenanthren-9-one
PubChem CID59748663
Molecular FormulaC29H28F3NO
Molecular Weight463.54 g/mol
Exact Mass463.21
IUPAC Name10-(2,6-ditert-butylphenyl)imino-2-(trifluoromethyl)phenanthren-9-one
SMILESCC(C)(C)c1cccc(C(C)(C)C)c1/N=C1\C(=O)c2ccccc2-c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C29H28F3NO/c1-27(2,3)22-12-9-13-23(28(4,5)6)25(22)33-24-21-16-17(29(30,31)32)14-15-19(21)18-10-7-8-11-20(18)26(24)34/h7-16H,1-6H3/b33-24-
InChIKeyJWJDAQYPOAPRGM-GIBOGKFOSA-N
XLogP8.28
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.54
LogP ≤ 58.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 10-(2,6-ditert-butylphenyl)imino-2-(trifluoromethyl)phenanthren-9-one?
The IUPAC name of 10-(2,6-ditert-butylphenyl)imino-2-(trifluoromethyl)phenanthren-9-one (CID 59748663) is 10-(2,6-ditert-butylphenyl)imino-2-(trifluoromethyl)phenanthren-9-one.
What is the SMILES notation for 10-(2,6-ditert-butylphenyl)imino-2-(trifluoromethyl)phenanthren-9-one?
The canonical SMILES for 10-(2,6-ditert-butylphenyl)imino-2-(trifluoromethyl)phenanthren-9-one is CC(C)(C)c1cccc(C(C)(C)C)c1/N=C1\C(=O)c2ccccc2-c2ccc(C(F)(F)F)cc21.
What is the InChIKey of 10-(2,6-ditert-butylphenyl)imino-2-(trifluoromethyl)phenanthren-9-one?
The InChIKey is JWJDAQYPOAPRGM-GIBOGKFOSA-N. The full InChI is InChI=1S/C29H28F3NO/c1-27(2,3)22-12-9-13-23(28(4,5)6)25(22)33-24-21-16-17(29(30,31)32)14-15-19(21)18-10-7-8-11-20(18)26(24)34/h7-16H,1-6H3/b33-24-.
What are the key properties of 10-(2,6-ditert-butylphenyl)imino-2-(trifluoromethyl)phenanthren-9-one?
10-(2,6-ditert-butylphenyl)imino-2-(trifluoromethyl)phenanthren-9-one has a molecular weight of 463.54 g/mol, XLogP of 8.28, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(2,6-ditert-butylphenyl)imino-2-(trifluoromethyl)phenanthren-9-one is sourced from PubChem (CID 59748663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).