CID 10995722

C29H25NOPRe-2 — CID 10995722

IUPAC—
SMILES[CH]1[CH][CH][CH][CH]1.[N-]=O.[Re].[c-]1ccccc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15P.C6H5.C5H5.NO.Re/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-4-6-5-3-1;1-2-4-5-3-1;1-2;/h1-15H;1-5H;1-5H;;/q;-1;;-1;
InChIKeyLHAKBNCGMZUHKP-UHFFFAOYSA-N
MW620.71 g/mol
LogP6.27
Rot. Bonds3

About CID 10995722

CID 10995722 (PubChem CID 10995722) has the molecular formula C29H25NOPRe-2 and a molecular weight of 620.71 g/mol.

Molecular Properties

Compound NameCID 10995722
PubChem CID10995722
Molecular FormulaC29H25NOPRe-2
Molecular Weight620.71 g/mol
Exact Mass621.12
IUPAC Name—
SMILES[CH]1[CH][CH][CH][CH]1.[N-]=O.[Re].[c-]1ccccc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15P.C6H5.C5H5.NO.Re/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-4-6-5-3-1;1-2-4-5-3-1;1-2;/h1-15H;1-5H;1-5H;;/q;-1;;-1;
InChIKeyLHAKBNCGMZUHKP-UHFFFAOYSA-N
XLogP6.27
TPSA39.37 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.71
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 10995722?
The IUPAC name of CID 10995722 (CID 10995722) is not available.
What is the SMILES notation for CID 10995722?
The canonical SMILES for CID 10995722 is [CH]1[CH][CH][CH][CH]1.[N-]=O.[Re].[c-]1ccccc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of CID 10995722?
The InChIKey is LHAKBNCGMZUHKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15P.C6H5.C5H5.NO.Re/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-4-6-5-3-1;1-2-4-5-3-1;1-2;/h1-15H;1-5H;1-5H;;/q;-1;;-1;.
What are the key properties of CID 10995722?
CID 10995722 has a molecular weight of 620.71 g/mol, XLogP of 6.27, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 10995722 is sourced from PubChem (CID 10995722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).