2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-[2-[[2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-oxo-5-phenylcyclohexylidene]amino]propylimino]-5-phenylcyclohexan-1-one

C51H46N2O4 — CID 135526300

IUPAC2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-[2-[[2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-oxo-5-phenylcyclohexylidene]amino]propylimino]-5-phenylcyclohexan-1-one
SMILESCC(C/N=C1\CC(c2ccccc2)CC(=O)C1=C(O)Cc1cccc2ccccc12)/N=C1\CC(c2ccccc2)CC(=O)C1=C(O)Cc1cccc2ccccc12
InChIInChI=1S/C51H46N2O4/c1-33(53-45-27-41(35-16-6-3-7-17-35)31-49(57)51(45)47(55)29-39-23-13-21-37-19-9-11-25-43(37)39)32-52-44-26-40(34-14-4-2-5-15-34)30-48(56)50(44)46(54)28-38-22-12-20-36-18-8-10-24-42(36)38/h2-25,33,40-41,54-55H,26-32H2,1H3/b50-46?,51-47?,52-44+,53-45+
InChIKeyCBWDBFRGAPYUKZ-ARHCIVPLSA-N
MW750.94 g/mol
LogP10.97
Rot. Bonds9

About 2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-[2-[[2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-oxo-5-phenylcyclohexylidene]amino]propylimino]-5-phenylcyclohexan-1-one

2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-[2-[[2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-oxo-5-phenylcyclohexylidene]amino]propylimino]-5-phenylcyclohexan-1-one (PubChem CID 135526300) has the molecular formula C51H46N2O4 and a molecular weight of 750.94 g/mol. Its IUPAC name is 2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-[2-[[2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-oxo-5-phenylcyclohexylidene]amino]propylimino]-5-phenylcyclohexan-1-one.

Molecular Properties

Compound Name2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-[2-[[2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-oxo-5-phenylcyclohexylidene]amino]propylimino]-5-phenylcyclohexan-1-one
PubChem CID135526300
Molecular FormulaC51H46N2O4
Molecular Weight750.94 g/mol
Exact Mass750.35
IUPAC Name2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-[2-[[2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-oxo-5-phenylcyclohexylidene]amino]propylimino]-5-phenylcyclohexan-1-one
SMILESCC(C/N=C1\CC(c2ccccc2)CC(=O)C1=C(O)Cc1cccc2ccccc12)/N=C1\CC(c2ccccc2)CC(=O)C1=C(O)Cc1cccc2ccccc12
InChIInChI=1S/C51H46N2O4/c1-33(53-45-27-41(35-16-6-3-7-17-35)31-49(57)51(45)47(55)29-39-23-13-21-37-19-9-11-25-43(37)39)32-52-44-26-40(34-14-4-2-5-15-34)30-48(56)50(44)46(54)28-38-22-12-20-36-18-8-10-24-42(36)38/h2-25,33,40-41,54-55H,26-32H2,1H3/b50-46?,51-47?,52-44+,53-45+
InChIKeyCBWDBFRGAPYUKZ-ARHCIVPLSA-N
XLogP10.97
TPSA99.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.94
LogP ≤ 510.97
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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Frequently Asked Questions

What is the IUPAC name of 2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-[2-[[2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-oxo-5-phenylcyclohexylidene]amino]propylimino]-5-phenylcyclohexan-1-one?
The IUPAC name of 2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-[2-[[2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-oxo-5-phenylcyclohexylidene]amino]propylimino]-5-phenylcyclohexan-1-one (CID 135526300) is 2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-[2-[[2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-oxo-5-phenylcyclohexylidene]amino]propylimino]-5-phenylcyclohexan-1-one.
What is the SMILES notation for 2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-[2-[[2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-oxo-5-phenylcyclohexylidene]amino]propylimino]-5-phenylcyclohexan-1-one?
The canonical SMILES for 2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-[2-[[2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-oxo-5-phenylcyclohexylidene]amino]propylimino]-5-phenylcyclohexan-1-one is CC(C/N=C1\CC(c2ccccc2)CC(=O)C1=C(O)Cc1cccc2ccccc12)/N=C1\CC(c2ccccc2)CC(=O)C1=C(O)Cc1cccc2ccccc12.
What is the InChIKey of 2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-[2-[[2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-oxo-5-phenylcyclohexylidene]amino]propylimino]-5-phenylcyclohexan-1-one?
The InChIKey is CBWDBFRGAPYUKZ-ARHCIVPLSA-N. The full InChI is InChI=1S/C51H46N2O4/c1-33(53-45-27-41(35-16-6-3-7-17-35)31-49(57)51(45)47(55)29-39-23-13-21-37-19-9-11-25-43(37)39)32-52-44-26-40(34-14-4-2-5-15-34)30-48(56)50(44)46(54)28-38-22-12-20-36-18-8-10-24-42(36)38/h2-25,33,40-41,54-55H,26-32H2,1H3/b50-46?,51-47?,52-44+,53-45+.
What are the key properties of 2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-[2-[[2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-oxo-5-phenylcyclohexylidene]amino]propylimino]-5-phenylcyclohexan-1-one?
2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-[2-[[2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-oxo-5-phenylcyclohexylidene]amino]propylimino]-5-phenylcyclohexan-1-one has a molecular weight of 750.94 g/mol, XLogP of 10.97, 9 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-[2-[[2-(1-hydroxy-2-naphthalen-1-ylethylidene)-3-oxo-5-phenylcyclohexylidene]amino]propylimino]-5-phenylcyclohexan-1-one is sourced from PubChem (CID 135526300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).