(2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-[4-[[(2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-oxo-5-phenylcyclohexylidene]amino]phenyl]imino-5-phenylcyclohexan-1-one

C54H44N2O4 — CID 135608889

IUPAC(2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-[4-[[(2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-oxo-5-phenylcyclohexylidene]amino]phenyl]imino-5-phenylcyclohexan-1-one
SMILESO=C1CC(c2ccccc2)CC(=N\c2ccc(/N=C3\CC(c4ccccc4)CC(=O)\C3=C(\O)Cc3cccc4ccccc34)cc2)/C1=C(\O)Cc1cccc2ccccc12
InChIInChI=1S/C54H44N2O4/c57-49(31-39-21-11-19-37-17-7-9-23-45(37)39)53-47(29-41(33-51(53)59)35-13-3-1-4-14-35)55-43-25-27-44(28-26-43)56-48-30-42(36-15-5-2-6-16-36)34-52(60)54(48)50(58)32-40-22-12-20-38-18-8-10-24-46(38)40/h1-28,41-42,57-58H,29-34H2/b53-49+,54-50+,55-47+,56-48+
InChIKeyYQSYWRGBRVMBJJ-ZMULESNASA-N
MW784.96 g/mol
LogP12.54
Rot. Bonds8

About (2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-[4-[[(2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-oxo-5-phenylcyclohexylidene]amino]phenyl]imino-5-phenylcyclohexan-1-one

(2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-[4-[[(2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-oxo-5-phenylcyclohexylidene]amino]phenyl]imino-5-phenylcyclohexan-1-one (PubChem CID 135608889) has the molecular formula C54H44N2O4 and a molecular weight of 784.96 g/mol. Its IUPAC name is (2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-[4-[[(2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-oxo-5-phenylcyclohexylidene]amino]phenyl]imino-5-phenylcyclohexan-1-one.

Molecular Properties

Compound Name(2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-[4-[[(2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-oxo-5-phenylcyclohexylidene]amino]phenyl]imino-5-phenylcyclohexan-1-one
PubChem CID135608889
Molecular FormulaC54H44N2O4
Molecular Weight784.96 g/mol
Exact Mass784.33
IUPAC Name(2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-[4-[[(2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-oxo-5-phenylcyclohexylidene]amino]phenyl]imino-5-phenylcyclohexan-1-one
SMILESO=C1CC(c2ccccc2)CC(=N\c2ccc(/N=C3\CC(c4ccccc4)CC(=O)\C3=C(\O)Cc3cccc4ccccc34)cc2)/C1=C(\O)Cc1cccc2ccccc12
InChIInChI=1S/C54H44N2O4/c57-49(31-39-21-11-19-37-17-7-9-23-45(37)39)53-47(29-41(33-51(53)59)35-13-3-1-4-14-35)55-43-25-27-44(28-26-43)56-48-30-42(36-15-5-2-6-16-36)34-52(60)54(48)50(58)32-40-22-12-20-38-18-8-10-24-46(38)40/h1-28,41-42,57-58H,29-34H2/b53-49+,54-50+,55-47+,56-48+
InChIKeyYQSYWRGBRVMBJJ-ZMULESNASA-N
XLogP12.54
TPSA99.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.96
LogP ≤ 512.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-(3-methoxyphenyl)imino-5-phenylcyclohexan-1-one
CID 135608875
2-[[(2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-oxo-5-phenylcyclohexylidene]amino]acetic acid
CID 135910575
2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-[6-[[2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-oxo-5-phenylcyclohexylidene]amino]hexylimino]-5-phenylcyclohexan-1-one
CID 135526308
(2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-imino-5-phenylcyclohexan-1-one
CID 135900679
(2E)-2-(1-hydroxybutylidene)-3-naphthalen-2-ylimino-5-phenylcyclohexan-1-one
CID 135488377
3-[(3E)-3-hydroxy-3-(2-naphthalen-1-ylimino-6-oxo-4-phenylcyclohexylidene)propyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one
CID 135627568
(2Z)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-methyliminocyclohexan-1-one
CID 135608827
(2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-5,5-dimethyl-3-methyliminocyclohexan-1-one
CID 135608790
(2Z)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-(3-methoxyphenyl)iminocyclohexan-1-one
CID 135608838
2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-(3-methoxyphenyl)iminocyclohexan-1-one
CID 135526210
(2E)-3-(2-hydroxyethylimino)-2-(1-hydroxypropylidene)-5-phenylcyclohexan-1-one
CID 135823341
(2Z)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-[6-[[(2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-oxocyclohexylidene]amino]hexylimino]cyclohexan-1-one
CID 135608858

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-[4-[[(2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-oxo-5-phenylcyclohexylidene]amino]phenyl]imino-5-phenylcyclohexan-1-one?
The IUPAC name of (2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-[4-[[(2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-oxo-5-phenylcyclohexylidene]amino]phenyl]imino-5-phenylcyclohexan-1-one (CID 135608889) is (2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-[4-[[(2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-oxo-5-phenylcyclohexylidene]amino]phenyl]imino-5-phenylcyclohexan-1-one.
What is the SMILES notation for (2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-[4-[[(2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-oxo-5-phenylcyclohexylidene]amino]phenyl]imino-5-phenylcyclohexan-1-one?
The canonical SMILES for (2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-[4-[[(2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-oxo-5-phenylcyclohexylidene]amino]phenyl]imino-5-phenylcyclohexan-1-one is O=C1CC(c2ccccc2)CC(=N\c2ccc(/N=C3\CC(c4ccccc4)CC(=O)\C3=C(\O)Cc3cccc4ccccc34)cc2)/C1=C(\O)Cc1cccc2ccccc12.
What is the InChIKey of (2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-[4-[[(2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-oxo-5-phenylcyclohexylidene]amino]phenyl]imino-5-phenylcyclohexan-1-one?
The InChIKey is YQSYWRGBRVMBJJ-ZMULESNASA-N. The full InChI is InChI=1S/C54H44N2O4/c57-49(31-39-21-11-19-37-17-7-9-23-45(37)39)53-47(29-41(33-51(53)59)35-13-3-1-4-14-35)55-43-25-27-44(28-26-43)56-48-30-42(36-15-5-2-6-16-36)34-52(60)54(48)50(58)32-40-22-12-20-38-18-8-10-24-46(38)40/h1-28,41-42,57-58H,29-34H2/b53-49+,54-50+,55-47+,56-48+.
What are the key properties of (2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-[4-[[(2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-oxo-5-phenylcyclohexylidene]amino]phenyl]imino-5-phenylcyclohexan-1-one?
(2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-[4-[[(2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-oxo-5-phenylcyclohexylidene]amino]phenyl]imino-5-phenylcyclohexan-1-one has a molecular weight of 784.96 g/mol, XLogP of 12.54, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-[4-[[(2E)-2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-oxo-5-phenylcyclohexylidene]amino]phenyl]imino-5-phenylcyclohexan-1-one is sourced from PubChem (CID 135608889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).