2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-[6-[[2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]hexylimino]-5,5-dimethylcyclohexan-1-one

C46H52N2O4 — CID 135526158

IUPAC2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-[6-[[2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]hexylimino]-5,5-dimethylcyclohexan-1-one
SMILESCC1(C)CC(=O)C(=C(O)Cc2cccc3ccccc23)/C(=N/CCCCCC/N=C2\CC(C)(C)CC(=O)C2=C(O)Cc2cccc3ccccc23)C1
InChIInChI=1S/C46H52N2O4/c1-45(2)27-37(43(41(51)29-45)39(49)25-33-19-13-17-31-15-7-9-21-35(31)33)47-23-11-5-6-12-24-48-38-28-46(3,4)30-42(52)44(38)40(50)26-34-20-14-18-32-16-8-10-22-36(32)34/h7-10,13-22,49-50H,5-6,11-12,23-30H2,1-4H3/b43-39?,44-40?,47-37+,48-38+
InChIKeyYBKCSPCEFOGXBA-UUXZFQNCSA-N
MW696.93 g/mol
LogP10.62
Rot. Bonds11

About 2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-[6-[[2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]hexylimino]-5,5-dimethylcyclohexan-1-one

2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-[6-[[2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]hexylimino]-5,5-dimethylcyclohexan-1-one (PubChem CID 135526158) has the molecular formula C46H52N2O4 and a molecular weight of 696.93 g/mol. Its IUPAC name is 2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-[6-[[2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]hexylimino]-5,5-dimethylcyclohexan-1-one.

Molecular Properties

Compound Name2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-[6-[[2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]hexylimino]-5,5-dimethylcyclohexan-1-one
PubChem CID135526158
Molecular FormulaC46H52N2O4
Molecular Weight696.93 g/mol
Exact Mass696.39
IUPAC Name2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-[6-[[2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]hexylimino]-5,5-dimethylcyclohexan-1-one
SMILESCC1(C)CC(=O)C(=C(O)Cc2cccc3ccccc23)/C(=N/CCCCCC/N=C2\CC(C)(C)CC(=O)C2=C(O)Cc2cccc3ccccc23)C1
InChIInChI=1S/C46H52N2O4/c1-45(2)27-37(43(41(51)29-45)39(49)25-33-19-13-17-31-15-7-9-21-35(31)33)47-23-11-5-6-12-24-48-38-28-46(3,4)30-42(52)44(38)40(50)26-34-20-14-18-32-16-8-10-22-36(32)34/h7-10,13-22,49-50H,5-6,11-12,23-30H2,1-4H3/b43-39?,44-40?,47-37+,48-38+
InChIKeyYBKCSPCEFOGXBA-UUXZFQNCSA-N
XLogP10.62
TPSA99.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.93
LogP ≤ 510.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(1-Hydroxypropan-2-yl)-8-methyl-3,4-bis(2-phenylethylimino)phenanthren-1-one
CID 91499870
2-(1-hydroxypropan-2-yl)-8,8-dimethyl-3,4-bis(2-phenylethylimino)-6,7-dihydro-5H-phenanthren-1-one
CID 91569332
2-[Hydroxy(phenyl)methylidene]-3-[6-[[2-[hydroxy(phenyl)methylidene]-5,5-dimethyl-3-oxocyclohexylidene]amino]hexylimino]-5,5-dimethylcyclohexan-1-one
CID 135439412
(Z)-4-[2-[[(Z)-4-hydroxy-1,5-dinaphthalen-1-ylpent-3-en-2-ylidene]amino]ethylimino]-1,5-dinaphthalen-1-ylpent-2-en-2-ol;nickel(2+)
CID 135480457
2-[6-[4,4-Dimethyl-2-oxo-6-(2-phenylethylimino)cyclohexylidene]-1,6-dihydroxyhexylidene]-5,5-dimethyl-3-(2-phenylethylimino)cyclohexan-1-one
CID 135519780
2-(1-Hydroxy-2-phenylethylidene)-3-[2-[[2-(1-hydroxy-2-phenylethylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]propylimino]-5,5-dimethylcyclohexan-1-one
CID 135526028
2-(1-Hydroxy-2-phenylethylidene)-3-[6-[[2-(1-hydroxy-2-phenylethylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]hexylimino]-5,5-dimethylcyclohexan-1-one
CID 135526061
2-(1-Hydroxy-2-naphthalen-1-ylethylidene)-3-imino-5,5-dimethylcyclohexan-1-one
CID 135526121
2-(1-Hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethyl-3-methyliminocyclohexan-1-one
CID 135526122
2-(1-Hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethyl-3-prop-2-enyliminocyclohexan-1-one
CID 135526129
2-(1-Hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethyl-3-propyliminocyclohexan-1-one
CID 135526130
3-Butylimino-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethylcyclohexan-1-one
CID 135526131

Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-[6-[[2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]hexylimino]-5,5-dimethylcyclohexan-1-one?
The IUPAC name of 2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-[6-[[2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]hexylimino]-5,5-dimethylcyclohexan-1-one (CID 135526158) is 2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-[6-[[2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]hexylimino]-5,5-dimethylcyclohexan-1-one.
What is the SMILES notation for 2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-[6-[[2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]hexylimino]-5,5-dimethylcyclohexan-1-one?
The canonical SMILES for 2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-[6-[[2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]hexylimino]-5,5-dimethylcyclohexan-1-one is CC1(C)CC(=O)C(=C(O)Cc2cccc3ccccc23)/C(=N/CCCCCC/N=C2\CC(C)(C)CC(=O)C2=C(O)Cc2cccc3ccccc23)C1.
What is the InChIKey of 2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-[6-[[2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]hexylimino]-5,5-dimethylcyclohexan-1-one?
The InChIKey is YBKCSPCEFOGXBA-UUXZFQNCSA-N. The full InChI is InChI=1S/C46H52N2O4/c1-45(2)27-37(43(41(51)29-45)39(49)25-33-19-13-17-31-15-7-9-21-35(31)33)47-23-11-5-6-12-24-48-38-28-46(3,4)30-42(52)44(38)40(50)26-34-20-14-18-32-16-8-10-22-36(32)34/h7-10,13-22,49-50H,5-6,11-12,23-30H2,1-4H3/b43-39?,44-40?,47-37+,48-38+.
What are the key properties of 2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-[6-[[2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]hexylimino]-5,5-dimethylcyclohexan-1-one?
2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-[6-[[2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]hexylimino]-5,5-dimethylcyclohexan-1-one has a molecular weight of 696.93 g/mol, XLogP of 10.62, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-[6-[[2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethyl-3-oxocyclohexylidene]amino]hexylimino]-5,5-dimethylcyclohexan-1-one is sourced from PubChem (CID 135526158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).