CID 11735127

C27H25BF4N2OPRe-2 — CID 11735127

IUPAC—
SMILESC1=CCN=C1.F[B-](F)(F)F.[CH]1[CH][CH][CH][CH]1.[N-]=O.[Re].c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15P.C5H5.C4H5N.BF4.NO.Re/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*1-2-4-5-3-1;2-1(3,4)5;1-2;/h1-15H;1-5H;1-3H,4H2;;;/q;;;2*-1;
InChIKeyOVDINPBZZUDRLA-UHFFFAOYSA-N
MW697.50 g/mol
LogP6.71
Rot. Bonds3

About CID 11735127

CID 11735127 (PubChem CID 11735127) has the molecular formula C27H25BF4N2OPRe-2 and a molecular weight of 697.50 g/mol.

Molecular Properties

Compound NameCID 11735127
PubChem CID11735127
Molecular FormulaC27H25BF4N2OPRe-2
Molecular Weight697.50 g/mol
Exact Mass698.13
IUPAC Name—
SMILESC1=CCN=C1.F[B-](F)(F)F.[CH]1[CH][CH][CH][CH]1.[N-]=O.[Re].c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15P.C5H5.C4H5N.BF4.NO.Re/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*1-2-4-5-3-1;2-1(3,4)5;1-2;/h1-15H;1-5H;1-3H,4H2;;;/q;;;2*-1;
InChIKeyOVDINPBZZUDRLA-UHFFFAOYSA-N
XLogP6.71
TPSA51.73 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.50
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 11735127?
The IUPAC name of CID 11735127 (CID 11735127) is not available.
What is the SMILES notation for CID 11735127?
The canonical SMILES for CID 11735127 is C1=CCN=C1.F[B-](F)(F)F.[CH]1[CH][CH][CH][CH]1.[N-]=O.[Re].c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of CID 11735127?
The InChIKey is OVDINPBZZUDRLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15P.C5H5.C4H5N.BF4.NO.Re/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;2*1-2-4-5-3-1;2-1(3,4)5;1-2;/h1-15H;1-5H;1-3H,4H2;;;/q;;;2*-1;.
What are the key properties of CID 11735127?
CID 11735127 has a molecular weight of 697.50 g/mol, XLogP of 6.71, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11735127 is sourced from PubChem (CID 11735127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).