bis(dichloromethane);bis(2-pyridin-2-ylpyridine);bis(samarium(3+));tris((Z)-1,1,1-trifluoro-4-oxo-4-[3-[(Z)-4,4,4-trifluoro-3-oxidobut-2-enoyl]phenyl]but-2-en-2-olate)

C64H38Cl4F18N4O12Sm2 — CID 139139445

About bis(dichloromethane);bis(2-pyridin-2-ylpyridine);bis(samarium(3+));tris((Z)-1,1,1-trifluoro-4-oxo-4-[3-[(Z)-4,4,4-trifluoro-3-oxidobut-2-enoyl]phenyl]but-2-en-2-olate)

bis(dichloromethane);bis(2-pyridin-2-ylpyridine);bis(samarium(3+));tris((Z)-1,1,1-trifluoro-4-oxo-4-[3-[(Z)-4,4,4-trifluoro-3-oxidobut-2-enoyl]phenyl]but-2-en-2-olate) (PubChem CID 139139445) has the molecular formula C64H38Cl4F18N4O12Sm2 and a molecular weight of 1839.52 g/mol. Its IUPAC name is bis(dichloromethane);bis(2-pyridin-2-ylpyridine);bis(samarium(3+));tris((Z)-1,1,1-trifluoro-4-oxo-4-[3-[(Z)-4,4,4-trifluoro-3-oxidobut-2-enoyl]phenyl]but-2-en-2-olate).

Molecular Properties

• Compound Name: bis(dichloromethane);bis(2-pyridin-2-ylpyridine);bis(samarium(3+));tris((Z)-1,1,1-trifluoro-4-oxo-4-[3-[(Z)-4,4,4-trifluoro-3-oxidobut-2-enoyl]phenyl]but-2-en-2-olate)
• PubChem CID: 139139445
• Molecular Formula: C64H38Cl4F18N4O12Sm2
• Molecular Weight: 1839.52 g/mol
• Exact Mass: 1839.93
• IUPAC Name: bis(dichloromethane);bis(2-pyridin-2-ylpyridine);bis(samarium(3+));tris((Z)-1,1,1-trifluoro-4-oxo-4-[3-[(Z)-4,4,4-trifluoro-3-oxidobut-2-enoyl]phenyl]but-2-en-2-olate)
• SMILES: ClCCl.ClCCl.O=C(/C=C(/[O-])C(F)(F)F)c1cccc(C(=O)/C=C(/[O-])C(F)(F)F)c1.O=C(/C=C(/[O-])C(F)(F)F)c1cccc(C(=O)/C=C(/[O-])C(F)(F)F)c1.O=C(/C=C(/[O-])C(F)(F)F)c1cccc(C(=O)/C=C(/[O-])C(F)(F)F)c1.[Sm+3].[Sm+3].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1
• InChI: InChI=1S/3C14H8F6O4.2C10H8N2.2CH2Cl2.2Sm/c3*15-13(16,17)11(23)5-9(21)7-2-1-3-8(4-7)10(22)6-12(24)14(18,19)20;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;2*2-1-3;;/h3*1-6,23-24H;2*1-8H;2*1H2;;/q;;;;;;;2*+3/p-6/b3*11-5-,12-6+
• InChIKey: WRDMORJUSPAHJG-HOVBQQMFSA-H
• XLogP: 12.13
• TPSA: 292.34 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1839.52
LogP ≤ 5	12.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(dichloromethane);bis(2-pyridin-2-ylpyridine);bis(samarium(3+));tris((Z)-1,1,1-trifluoro-4-oxo-4-[3-[(Z)-4,4,4-trifluoro-3-oxidobut-2-enoyl]phenyl]but-2-en-2-olate)?

The IUPAC name of bis(dichloromethane);bis(2-pyridin-2-ylpyridine);bis(samarium(3+));tris((Z)-1,1,1-trifluoro-4-oxo-4-[3-[(Z)-4,4,4-trifluoro-3-oxidobut-2-enoyl]phenyl]but-2-en-2-olate) (CID 139139445) is bis(dichloromethane);bis(2-pyridin-2-ylpyridine);bis(samarium(3+));tris((Z)-1,1,1-trifluoro-4-oxo-4-[3-[(Z)-4,4,4-trifluoro-3-oxidobut-2-enoyl]phenyl]but-2-en-2-olate).

What is the SMILES notation for bis(dichloromethane);bis(2-pyridin-2-ylpyridine);bis(samarium(3+));tris((Z)-1,1,1-trifluoro-4-oxo-4-[3-[(Z)-4,4,4-trifluoro-3-oxidobut-2-enoyl]phenyl]but-2-en-2-olate)?

The canonical SMILES for bis(dichloromethane);bis(2-pyridin-2-ylpyridine);bis(samarium(3+));tris((Z)-1,1,1-trifluoro-4-oxo-4-[3-[(Z)-4,4,4-trifluoro-3-oxidobut-2-enoyl]phenyl]but-2-en-2-olate) is ClCCl.ClCCl.O=C(/C=C(/[O-])C(F)(F)F)c1cccc(C(=O)/C=C(/[O-])C(F)(F)F)c1.O=C(/C=C(/[O-])C(F)(F)F)c1cccc(C(=O)/C=C(/[O-])C(F)(F)F)c1.O=C(/C=C(/[O-])C(F)(F)F)c1cccc(C(=O)/C=C(/[O-])C(F)(F)F)c1.[Sm+3].[Sm+3].c1ccc(-c2ccccn2)nc1.c1ccc(-c2ccccn2)nc1.

What is the InChIKey of bis(dichloromethane);bis(2-pyridin-2-ylpyridine);bis(samarium(3+));tris((Z)-1,1,1-trifluoro-4-oxo-4-[3-[(Z)-4,4,4-trifluoro-3-oxidobut-2-enoyl]phenyl]but-2-en-2-olate)?

The InChIKey is WRDMORJUSPAHJG-HOVBQQMFSA-H. The full InChI is InChI=1S/3C14H8F6O4.2C10H8N2.2CH2Cl2.2Sm/c3*15-13(16,17)11(23)5-9(21)7-2-1-3-8(4-7)10(22)6-12(24)14(18,19)20;2*1-3-7-11-9(5-1)10-6-2-4-8-12-10;2*2-1-3;;/h3*1-6,23-24H;2*1-8H;2*1H2;;/q;;;;;;;2*+3/p-6/b3*11-5-,12-6+;;;;;;.

What are the key properties of bis(dichloromethane);bis(2-pyridin-2-ylpyridine);bis(samarium(3+));tris((Z)-1,1,1-trifluoro-4-oxo-4-[3-[(Z)-4,4,4-trifluoro-3-oxidobut-2-enoyl]phenyl]but-2-en-2-olate)?

bis(dichloromethane);bis(2-pyridin-2-ylpyridine);bis(samarium(3+));tris((Z)-1,1,1-trifluoro-4-oxo-4-[3-[(Z)-4,4,4-trifluoro-3-oxidobut-2-enoyl]phenyl]but-2-en-2-olate) has a molecular weight of 1839.52 g/mol, XLogP of 12.13, 14 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for bis(dichloromethane);bis(2-pyridin-2-ylpyridine);bis(samarium(3+));tris((Z)-1,1,1-trifluoro-4-oxo-4-[3-[(Z)-4,4,4-trifluoro-3-oxidobut-2-enoyl]phenyl]but-2-en-2-olate) is sourced from PubChem (CID 139139445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).