(2E,6E)-4-methyl-2,6-bis[[4-[(triphenyl-λ5-phosphanylidene)amino]phenyl]methylidene]cyclohexan-1-one

C57H48N2OP2 — CID 102583657

About (2E,6E)-4-methyl-2,6-bis[[4-[(triphenyl-λ5-phosphanylidene)amino]phenyl]methylidene]cyclohexan-1-one

(2E,6E)-4-methyl-2,6-bis[[4-[(triphenyl-λ5-phosphanylidene)amino]phenyl]methylidene]cyclohexan-1-one (PubChem CID 102583657) has the molecular formula C57H48N2OP2 and a molecular weight of 838.97 g/mol. Its IUPAC name is (2E,6E)-4-methyl-2,6-bis[[4-[(triphenyl-λ5-phosphanylidene)amino]phenyl]methylidene]cyclohexan-1-one.

Molecular Properties

• Compound Name: (2E,6E)-4-methyl-2,6-bis[[4-[(triphenyl-λ5-phosphanylidene)amino]phenyl]methylidene]cyclohexan-1-one
• PubChem CID: 102583657
• Molecular Formula: C57H48N2OP2
• Molecular Weight: 838.97 g/mol
• Exact Mass: 838.32
• IUPAC Name: (2E,6E)-4-methyl-2,6-bis[[4-[(triphenyl-λ5-phosphanylidene)amino]phenyl]methylidene]cyclohexan-1-one
• SMILES: CC1C/C(=C\c2ccc(N=P(c3ccccc3)(c3ccccc3)c3ccccc3)cc2)C(=O)/C(=C/c2ccc(N=P(c3ccccc3)(c3ccccc3)c3ccccc3)cc2)C1
• InChI: InChI=1S/C57H48N2OP2/c1-44-40-47(42-45-32-36-49(37-33-45)58-61(51-20-8-2-9-21-51,52-22-10-3-11-23-52)53-24-12-4-13-25-53)57(60)48(41-44)43-46-34-38-50(39-35-46)59-62(54-26-14-5-15-27-54,55-28-16-6-17-29-55)56-30-18-7-19-31-56/h2-39,42-44H,40-41H2,1H3/b47-42+,48-43+
• InChIKey: IGCSHRFENAFVCL-LLGVJSBSSA-N
• XLogP: 12.77
• TPSA: 41.79 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	838.97
LogP ≤ 5	12.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E,6E)-4-methyl-2,6-bis[[4-[(triphenyl-λ5-phosphanylidene)amino]phenyl]methylidene]cyclohexan-1-one?

The IUPAC name of (2E,6E)-4-methyl-2,6-bis[[4-[(triphenyl-λ5-phosphanylidene)amino]phenyl]methylidene]cyclohexan-1-one (CID 102583657) is (2E,6E)-4-methyl-2,6-bis[[4-[(triphenyl-λ5-phosphanylidene)amino]phenyl]methylidene]cyclohexan-1-one.

What is the SMILES notation for (2E,6E)-4-methyl-2,6-bis[[4-[(triphenyl-λ5-phosphanylidene)amino]phenyl]methylidene]cyclohexan-1-one?

The canonical SMILES for (2E,6E)-4-methyl-2,6-bis[[4-[(triphenyl-λ5-phosphanylidene)amino]phenyl]methylidene]cyclohexan-1-one is CC1C/C(=C\c2ccc(N=P(c3ccccc3)(c3ccccc3)c3ccccc3)cc2)C(=O)/C(=C/c2ccc(N=P(c3ccccc3)(c3ccccc3)c3ccccc3)cc2)C1.

What is the InChIKey of (2E,6E)-4-methyl-2,6-bis[[4-[(triphenyl-λ5-phosphanylidene)amino]phenyl]methylidene]cyclohexan-1-one?

The InChIKey is IGCSHRFENAFVCL-LLGVJSBSSA-N. The full InChI is InChI=1S/C57H48N2OP2/c1-44-40-47(42-45-32-36-49(37-33-45)58-61(51-20-8-2-9-21-51,52-22-10-3-11-23-52)53-24-12-4-13-25-53)57(60)48(41-44)43-46-34-38-50(39-35-46)59-62(54-26-14-5-15-27-54,55-28-16-6-17-29-55)56-30-18-7-19-31-56/h2-39,42-44H,40-41H2,1H3/b47-42+,48-43+.

What are the key properties of (2E,6E)-4-methyl-2,6-bis[[4-[(triphenyl-λ5-phosphanylidene)amino]phenyl]methylidene]cyclohexan-1-one?

(2E,6E)-4-methyl-2,6-bis[[4-[(triphenyl-λ5-phosphanylidene)amino]phenyl]methylidene]cyclohexan-1-one has a molecular weight of 838.97 g/mol, XLogP of 12.77, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,6E)-4-methyl-2,6-bis[[4-[(triphenyl-λ5-phosphanylidene)amino]phenyl]methylidene]cyclohexan-1-one is sourced from PubChem (CID 102583657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).