CID 10963428

C23H20INOPRe- — CID 10963428

IUPAC—
SMILESI[Re].[CH]1[CH][CH][CH][CH]1.[N-]=O.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15P.C5H5.HI.NO.Re/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-4-5-3-1;;1-2;/h1-15H;1-5H;1H;;/q;;;-1;+1/p-1
InChIKeyXXDGXBDILCFGQL-UHFFFAOYSA-M
MW670.50 g/mol
LogP5.67
Rot. Bonds3

About CID 10963428

CID 10963428 (PubChem CID 10963428) has the molecular formula C23H20INOPRe- and a molecular weight of 670.50 g/mol.

Molecular Properties

Compound NameCID 10963428
PubChem CID10963428
Molecular FormulaC23H20INOPRe-
Molecular Weight670.50 g/mol
Exact Mass670.99
IUPAC Name—
SMILESI[Re].[CH]1[CH][CH][CH][CH]1.[N-]=O.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15P.C5H5.HI.NO.Re/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-4-5-3-1;;1-2;/h1-15H;1-5H;1H;;/q;;;-1;+1/p-1
InChIKeyXXDGXBDILCFGQL-UHFFFAOYSA-M
XLogP5.67
TPSA39.37 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.50
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

cyclopentane;iodorhenium;nitroxyl anion;triphenylphosphane
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CID 11050480
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CID 10995722
triphenylphosphane
CID 139056248
CID 11082257
CID 11082257
iodocopper;triphenylphosphane
CID 12549340
chlororuthenium(1+);formaldehyde;nitroxyl anion;bis(triphenylphosphane)
CID 21271333
silane;triphenylphosphane
CID 161037280
iron dihydride;tetrakis(triphenylphosphane)
CID 172730134
tris(triphenylphosphane);trihydrochloride
CID 173282987
palladium;bis(triphenylphosphane)
CID 10122028

Frequently Asked Questions

What is the IUPAC name of CID 10963428?
The IUPAC name of CID 10963428 (CID 10963428) is not available.
What is the SMILES notation for CID 10963428?
The canonical SMILES for CID 10963428 is I[Re].[CH]1[CH][CH][CH][CH]1.[N-]=O.c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of CID 10963428?
The InChIKey is XXDGXBDILCFGQL-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H15P.C5H5.HI.NO.Re/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-4-5-3-1;;1-2;/h1-15H;1-5H;1H;;/q;;;-1;+1/p-1.
What are the key properties of CID 10963428?
CID 10963428 has a molecular weight of 670.50 g/mol, XLogP of 5.67, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 10963428 is sourced from PubChem (CID 10963428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).