CID 139159455

C50H36F3N5O7Ru — CID 139159455

IUPAC—
SMILESCOc1ccc([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.O=C([O-])C(F)(F)F.[N]=O.[Ru+]
InChIInChI=1S/C48H36N4O4.C2HF3O2.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;3-2(4,5)1(6)7;1-2;/h5-28H,1-4H3;(H,6,7);;/q;;;+1/p-1
InChIKeyFMYLYFALNCZBMZ-UHFFFAOYSA-M
MW976.93 g/mol
LogP6.79
Rot. Bonds8

About CID 139159455

CID 139159455 (PubChem CID 139159455) has the molecular formula C50H36F3N5O7Ru and a molecular weight of 976.93 g/mol.

Molecular Properties

Compound NameCID 139159455
PubChem CID139159455
Molecular FormulaC50H36F3N5O7Ru
Molecular Weight976.93 g/mol
Exact Mass977.16
IUPAC Name—
SMILESCOc1ccc([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.O=C([O-])C(F)(F)F.[N]=O.[Ru+]
InChIInChI=1S/C48H36N4O4.C2HF3O2.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;3-2(4,5)1(6)7;1-2;/h5-28H,1-4H3;(H,6,7);;/q;;;+1/p-1
InChIKeyFMYLYFALNCZBMZ-UHFFFAOYSA-M
XLogP6.79
TPSA172.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500976.93
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 139159455?
The IUPAC name of CID 139159455 (CID 139159455) is not available.
What is the SMILES notation for CID 139159455?
The canonical SMILES for CID 139159455 is 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.O=C([O-])C(F)(F)F.[N]=O.[Ru+].
What is the InChIKey of CID 139159455?
The InChIKey is FMYLYFALNCZBMZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C48H36N4O4.C2HF3O2.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;3-2(4,5)1(6)7;1-2;/h5-28H,1-4H3;(H,6,7);;/q;;;+1/p-1.
What are the key properties of CID 139159455?
CID 139159455 has a molecular weight of 976.93 g/mol, XLogP of 6.79, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139159455 is sourced from PubChem (CID 139159455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).