2-[2,4-diethyl-3,5-bis(4-fluorophenyl)-6-methylphenyl]iminoacenaphthylen-1-one

C35H27F2NO — CID 175596733

IUPAC2-[2,4-diethyl-3,5-bis(4-fluorophenyl)-6-methylphenyl]iminoacenaphthylen-1-one
SMILESCCc1c(/N=C2/C(=O)c3cccc4cccc2c34)c(C)c(-c2ccc(F)cc2)c(CC)c1-c1ccc(F)cc1
InChIInChI=1S/C35H27F2NO/c1-4-26-30(22-12-16-24(36)17-13-22)20(3)33(27(5-2)31(26)23-14-18-25(37)19-15-23)38-34-28-10-6-8-21-9-7-11-29(32(21)28)35(34)39/h6-19H,4-5H2,1-3H3/b38-34+
InChIKeyYIYCEYRWZDLAFZ-XCWGLRIOSA-N
MW515.60 g/mol
LogP9.20
Rot. Bonds5

About 2-[2,4-diethyl-3,5-bis(4-fluorophenyl)-6-methylphenyl]iminoacenaphthylen-1-one

2-[2,4-diethyl-3,5-bis(4-fluorophenyl)-6-methylphenyl]iminoacenaphthylen-1-one (PubChem CID 175596733) has the molecular formula C35H27F2NO and a molecular weight of 515.60 g/mol. Its IUPAC name is 2-[2,4-diethyl-3,5-bis(4-fluorophenyl)-6-methylphenyl]iminoacenaphthylen-1-one.

Molecular Properties

Compound Name2-[2,4-diethyl-3,5-bis(4-fluorophenyl)-6-methylphenyl]iminoacenaphthylen-1-one
PubChem CID175596733
Molecular FormulaC35H27F2NO
Molecular Weight515.60 g/mol
Exact Mass515.21
IUPAC Name2-[2,4-diethyl-3,5-bis(4-fluorophenyl)-6-methylphenyl]iminoacenaphthylen-1-one
SMILESCCc1c(/N=C2/C(=O)c3cccc4cccc2c34)c(C)c(-c2ccc(F)cc2)c(CC)c1-c1ccc(F)cc1
InChIInChI=1S/C35H27F2NO/c1-4-26-30(22-12-16-24(36)17-13-22)20(3)33(27(5-2)31(26)23-14-18-25(37)19-15-23)38-34-28-10-6-8-21-9-7-11-29(32(21)28)35(34)39/h6-19H,4-5H2,1-3H3/b38-34+
InChIKeyYIYCEYRWZDLAFZ-XCWGLRIOSA-N
XLogP9.20
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.60
LogP ≤ 59.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2,4-diethyl-3,5-bis(4-fluorophenyl)-6-methylphenyl]iminoacenaphthylen-1-one?
The IUPAC name of 2-[2,4-diethyl-3,5-bis(4-fluorophenyl)-6-methylphenyl]iminoacenaphthylen-1-one (CID 175596733) is 2-[2,4-diethyl-3,5-bis(4-fluorophenyl)-6-methylphenyl]iminoacenaphthylen-1-one.
What is the SMILES notation for 2-[2,4-diethyl-3,5-bis(4-fluorophenyl)-6-methylphenyl]iminoacenaphthylen-1-one?
The canonical SMILES for 2-[2,4-diethyl-3,5-bis(4-fluorophenyl)-6-methylphenyl]iminoacenaphthylen-1-one is CCc1c(/N=C2/C(=O)c3cccc4cccc2c34)c(C)c(-c2ccc(F)cc2)c(CC)c1-c1ccc(F)cc1.
What is the InChIKey of 2-[2,4-diethyl-3,5-bis(4-fluorophenyl)-6-methylphenyl]iminoacenaphthylen-1-one?
The InChIKey is YIYCEYRWZDLAFZ-XCWGLRIOSA-N. The full InChI is InChI=1S/C35H27F2NO/c1-4-26-30(22-12-16-24(36)17-13-22)20(3)33(27(5-2)31(26)23-14-18-25(37)19-15-23)38-34-28-10-6-8-21-9-7-11-29(32(21)28)35(34)39/h6-19H,4-5H2,1-3H3/b38-34+.
What are the key properties of 2-[2,4-diethyl-3,5-bis(4-fluorophenyl)-6-methylphenyl]iminoacenaphthylen-1-one?
2-[2,4-diethyl-3,5-bis(4-fluorophenyl)-6-methylphenyl]iminoacenaphthylen-1-one has a molecular weight of 515.60 g/mol, XLogP of 9.20, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-diethyl-3,5-bis(4-fluorophenyl)-6-methylphenyl]iminoacenaphthylen-1-one is sourced from PubChem (CID 175596733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).