CID 11787801

C36H32F3NO4P2ReS — CID 11787801

IUPAC—
SMILESO=S(=O)([O-])C(F)(F)F.[CH]1[CH][CH][CH][CH]1.[N]=O.[Re].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc([PH2+]c2ccccc2)cc1
InChIInChI=1S/C18H15P.C12H11P.C5H5.CHF3O3S.NO.Re/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-2-4-5-3-1;2-1(3,4)8(5,6)7;1-2;/h1-15H;1-10,13H;1-5H;(H,5,6,7);;
InChIKeyVTJJSHALINOQMC-UHFFFAOYSA-N
MW879.87 g/mol
LogP6.12
Rot. Bonds5

About CID 11787801

CID 11787801 (PubChem CID 11787801) has the molecular formula C36H32F3NO4P2ReS and a molecular weight of 879.87 g/mol.

Molecular Properties

Compound NameCID 11787801
PubChem CID11787801
Molecular FormulaC36H32F3NO4P2ReS
Molecular Weight879.87 g/mol
Exact Mass880.10
IUPAC Name—
SMILESO=S(=O)([O-])C(F)(F)F.[CH]1[CH][CH][CH][CH]1.[N]=O.[Re].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc([PH2+]c2ccccc2)cc1
InChIInChI=1S/C18H15P.C12H11P.C5H5.CHF3O3S.NO.Re/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-2-4-5-3-1;2-1(3,4)8(5,6)7;1-2;/h1-15H;1-10,13H;1-5H;(H,5,6,7);;
InChIKeyVTJJSHALINOQMC-UHFFFAOYSA-N
XLogP6.12
TPSA96.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.87
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 11787801?
The IUPAC name of CID 11787801 (CID 11787801) is not available.
What is the SMILES notation for CID 11787801?
The canonical SMILES for CID 11787801 is O=S(=O)([O-])C(F)(F)F.[CH]1[CH][CH][CH][CH]1.[N]=O.[Re].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc([PH2+]c2ccccc2)cc1.
What is the InChIKey of CID 11787801?
The InChIKey is VTJJSHALINOQMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15P.C12H11P.C5H5.CHF3O3S.NO.Re/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-2-4-5-3-1;2-1(3,4)8(5,6)7;1-2;/h1-15H;1-10,13H;1-5H;(H,5,6,7);;.
What are the key properties of CID 11787801?
CID 11787801 has a molecular weight of 879.87 g/mol, XLogP of 6.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11787801 is sourced from PubChem (CID 11787801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).