CID 139159456

C60H51F4N5O6Ru — CID 139159456

IUPAC—
SMILESCCCCCC.COc1ccc([C+]2c3ccc([n-]3)[C+](c3ccc(OC)cc3)c3ccc([n-]3)[C+](c3ccc(OC)cc3)c3ccc([n-]3)[C+](c3ccc(OC)cc3)c3ccc2[n-]3)cc1.[N]=O.[O-]c1c(F)c(F)cc(F)c1F.[Ru+]
InChIInChI=1S/C48H36N4O4.C6H2F4O.C6H14.NO.Ru/c1-53-33-13-5-29(6-14-33)45-37-21-23-39(49-37)46(30-7-15-34(54-2)16-8-30)41-25-27-43(51-41)48(32-11-19-36(56-4)20-12-32)44-28-26-42(52-44)47(40-24-22-38(45)50-40)31-9-17-35(55-3)18-10-31;7-2-1-3(8)5(10)6(11)4(2)9;1-3-5-6-4-2;1-2;/h5-28H,1-4H3;1,11H;3-6H2,1-2H3;;/q;;;;+1/p-1
InChIKeyWSEQHMGXWPRIJE-UHFFFAOYSA-M
MW1115.16 g/mol
LogP11.39
Rot. Bonds11

About CID 139159456

CID 139159456 (PubChem CID 139159456) has the molecular formula C60H51F4N5O6Ru and a molecular weight of 1115.16 g/mol.

Molecular Properties

Compound NameCID 139159456
PubChem CID139159456
Molecular FormulaC60H51F4N5O6Ru
Molecular Weight1115.16 g/mol
Exact Mass1115.28
IUPAC Name—
SMILESCCCCCC.COc1ccc([C+]2c3ccc([n-]3)[C+](c3ccc(OC)cc3)c3ccc([n-]3)[C+](c3ccc(OC)cc3)c3ccc([n-]3)[C+](c3ccc(OC)cc3)c3ccc2[n-]3)cc1.[N]=O.[O-]c1c(F)c(F)cc(F)c1F.[Ru+]
InChIInChI=1S/C48H36N4O4.C6H2F4O.C6H14.NO.Ru/c1-53-33-13-5-29(6-14-33)45-37-21-23-39(49-37)46(30-7-15-34(54-2)16-8-30)41-25-27-43(51-41)48(32-11-19-36(56-4)20-12-32)44-28-26-42(52-44)47(40-24-22-38(45)50-40)31-9-17-35(55-3)18-10-31;7-2-1-3(8)5(10)6(11)4(2)9;1-3-5-6-4-2;1-2;/h5-28H,1-4H3;1,11H;3-6H2,1-2H3;;/q;;;;+1/p-1
InChIKeyWSEQHMGXWPRIJE-UHFFFAOYSA-M
XLogP11.39
TPSA155.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001115.16
LogP ≤ 511.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 139159456?
The IUPAC name of CID 139159456 (CID 139159456) is not available.
What is the SMILES notation for CID 139159456?
The canonical SMILES for CID 139159456 is CCCCCC.COc1ccc([C+]2c3ccc([n-]3)[C+](c3ccc(OC)cc3)c3ccc([n-]3)[C+](c3ccc(OC)cc3)c3ccc([n-]3)[C+](c3ccc(OC)cc3)c3ccc2[n-]3)cc1.[N]=O.[O-]c1c(F)c(F)cc(F)c1F.[Ru+].
What is the InChIKey of CID 139159456?
The InChIKey is WSEQHMGXWPRIJE-UHFFFAOYSA-M. The full InChI is InChI=1S/C48H36N4O4.C6H2F4O.C6H14.NO.Ru/c1-53-33-13-5-29(6-14-33)45-37-21-23-39(49-37)46(30-7-15-34(54-2)16-8-30)41-25-27-43(51-41)48(32-11-19-36(56-4)20-12-32)44-28-26-42(52-44)47(40-24-22-38(45)50-40)31-9-17-35(55-3)18-10-31;7-2-1-3(8)5(10)6(11)4(2)9;1-3-5-6-4-2;1-2;/h5-28H,1-4H3;1,11H;3-6H2,1-2H3;;/q;;;;+1/p-1.
What are the key properties of CID 139159456?
CID 139159456 has a molecular weight of 1115.16 g/mol, XLogP of 11.39, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139159456 is sourced from PubChem (CID 139159456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).