2,4,6-tris[(3,4-dihexadecoxyanilino)methylidene]cyclohexane-1,3,5-trione

C123H213N3O9 — CID 23657456

About 2,4,6-tris[(3,4-dihexadecoxyanilino)methylidene]cyclohexane-1,3,5-trione

2,4,6-tris[(3,4-dihexadecoxyanilino)methylidene]cyclohexane-1,3,5-trione (PubChem CID 23657456) has the molecular formula C123H213N3O9 and a molecular weight of 1878.07 g/mol. Its IUPAC name is 2,4,6-tris[(3,4-dihexadecoxyanilino)methylidene]cyclohexane-1,3,5-trione.

Molecular Properties

• Compound Name: 2,4,6-tris[(3,4-dihexadecoxyanilino)methylidene]cyclohexane-1,3,5-trione
• PubChem CID: 23657456
• Molecular Formula: C123H213N3O9
• Molecular Weight: 1878.07 g/mol
• Exact Mass: 1876.63
• IUPAC Name: 2,4,6-tris[(3,4-dihexadecoxyanilino)methylidene]cyclohexane-1,3,5-trione
• SMILES: CCCCCCCCCCCCCCCCOc1ccc(NC=C2C(=O)C(=CNc3ccc(OCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCC)c3)C(=O)C(=CNc3ccc(OCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCC)c3)C2=O)cc1OCCCCCCCCCCCCCCCC
• InChI: InChI=1S/C123H213N3O9/c1-7-13-19-25-31-37-43-49-55-61-67-73-79-85-97-130-115-94-91-109(103-118(115)133-100-88-82-76-70-64-58-52-46-40-34-28-22-16-10-4)124-106-112-121(127)113(107-125-110-92-95-116(131-98-86-80-74-68-62-56-50-44-38-32-26-20-14-8-2)119(104-110)134-101-89-83-77-71-65-59-53-47-41-35-29-23-17-11-5)123(129)114(122(112)128)108-126-111-93-96-117(132-99-87-81-75-69-63-57-51-45-39-33-27-21-15-9-3)120(105-111)135-102-90-84-78-72-66-60-54-48-42-36-30-24-18-12-6/h91-96,103-108,124-126H,7-90,97-102H2,1-6H3/b112-106-,113-107-,114-108-
• InChIKey: LYXOSDMMZKAHLS-GKLQUFILSA-N
• XLogP: 39.86
• TPSA: 142.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 102
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1878.07
LogP ≤ 5	39.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,4,6-tris[(3,4-dihexadecoxyanilino)methylidene]cyclohexane-1,3,5-trione?

The IUPAC name of 2,4,6-tris[(3,4-dihexadecoxyanilino)methylidene]cyclohexane-1,3,5-trione (CID 23657456) is 2,4,6-tris[(3,4-dihexadecoxyanilino)methylidene]cyclohexane-1,3,5-trione.

What is the SMILES notation for 2,4,6-tris[(3,4-dihexadecoxyanilino)methylidene]cyclohexane-1,3,5-trione?

The canonical SMILES for 2,4,6-tris[(3,4-dihexadecoxyanilino)methylidene]cyclohexane-1,3,5-trione is CCCCCCCCCCCCCCCCOc1ccc(NC=C2C(=O)C(=CNc3ccc(OCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCC)c3)C(=O)C(=CNc3ccc(OCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCC)c3)C2=O)cc1OCCCCCCCCCCCCCCCC.

What is the InChIKey of 2,4,6-tris[(3,4-dihexadecoxyanilino)methylidene]cyclohexane-1,3,5-trione?

The InChIKey is LYXOSDMMZKAHLS-GKLQUFILSA-N. The full InChI is InChI=1S/C123H213N3O9/c1-7-13-19-25-31-37-43-49-55-61-67-73-79-85-97-130-115-94-91-109(103-118(115)133-100-88-82-76-70-64-58-52-46-40-34-28-22-16-10-4)124-106-112-121(127)113(107-125-110-92-95-116(131-98-86-80-74-68-62-56-50-44-38-32-26-20-14-8-2)119(104-110)134-101-89-83-77-71-65-59-53-47-41-35-29-23-17-11-5)123(129)114(122(112)128)108-126-111-93-96-117(132-99-87-81-75-69-63-57-51-45-39-33-27-21-15-9-3)120(105-111)135-102-90-84-78-72-66-60-54-48-42-36-30-24-18-12-6/h91-96,103-108,124-126H,7-90,97-102H2,1-6H3/b112-106-,113-107-,114-108-.

What are the key properties of 2,4,6-tris[(3,4-dihexadecoxyanilino)methylidene]cyclohexane-1,3,5-trione?

2,4,6-tris[(3,4-dihexadecoxyanilino)methylidene]cyclohexane-1,3,5-trione has a molecular weight of 1878.07 g/mol, XLogP of 39.86, 102 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4,6-tris[(3,4-dihexadecoxyanilino)methylidene]cyclohexane-1,3,5-trione is sourced from PubChem (CID 23657456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).