CID 10875786

C27H24N2OPRe-2 — CID 10875786

IUPAC—
SMILES[C-]1=NCC=C1.[CH]1[CH][CH][CH][CH]1.[N-]=O.[Re].c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15P.C5H5.C4H4N.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;1-2;/h1-15H;1-5H;1-2H,3H2;;/q;;2*-1;
InChIKeyFMSQGIUOZGBCNM-UHFFFAOYSA-N
MW609.68 g/mol
LogP5.29
Rot. Bonds3

About CID 10875786

CID 10875786 (PubChem CID 10875786) has the molecular formula C27H24N2OPRe-2 and a molecular weight of 609.68 g/mol.

Molecular Properties

Compound NameCID 10875786
PubChem CID10875786
Molecular FormulaC27H24N2OPRe-2
Molecular Weight609.68 g/mol
Exact Mass610.12
IUPAC Name—
SMILES[C-]1=NCC=C1.[CH]1[CH][CH][CH][CH]1.[N-]=O.[Re].c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15P.C5H5.C4H4N.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;1-2;/h1-15H;1-5H;1-2H,3H2;;/q;;2*-1;
InChIKeyFMSQGIUOZGBCNM-UHFFFAOYSA-N
XLogP5.29
TPSA51.73 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.68
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 10875786?
The IUPAC name of CID 10875786 (CID 10875786) is not available.
What is the SMILES notation for CID 10875786?
The canonical SMILES for CID 10875786 is [C-]1=NCC=C1.[CH]1[CH][CH][CH][CH]1.[N-]=O.[Re].c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of CID 10875786?
The InChIKey is FMSQGIUOZGBCNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15P.C5H5.C4H4N.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;1-2;/h1-15H;1-5H;1-2H,3H2;;/q;;2*-1;.
What are the key properties of CID 10875786?
CID 10875786 has a molecular weight of 609.68 g/mol, XLogP of 5.29, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 10875786 is sourced from PubChem (CID 10875786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).