CID 11593030

C39H44BF4O2P2Rh- — CID 11593030

IUPAC—
SMILESCC1(C)O[C@H](CP(c2ccccc2)c2ccccc2)[C@@H](CP(c2ccccc2)c2ccccc2)O1.F[B-](F)(F)F.[CH]1[CH]CC[CH][CH]CC1.[Rh]
InChIInChI=1S/C31H32O2P2.C8H12.BF4.Rh/c1-31(2)32-29(23-34(25-15-7-3-8-16-25)26-17-9-4-10-18-26)30(33-31)24-35(27-19-11-5-12-20-27)28-21-13-6-14-22-28;1-2-4-6-8-7-5-3-1;2-1(3,4)5;/h3-22,29-30H,23-24H2,1-2H3;1-2,7-8H,3-6H2;;/q;;-1;/t29-,30-;;;/m1.../s1
InChIKeyRWIDLWLUHNOJGC-ARKUPESYSA-N
MW796.44 g/mol
LogP9.45
Rot. Bonds8

About CID 11593030

CID 11593030 (PubChem CID 11593030) has the molecular formula C39H44BF4O2P2Rh- and a molecular weight of 796.44 g/mol.

Molecular Properties

Compound NameCID 11593030
PubChem CID11593030
Molecular FormulaC39H44BF4O2P2Rh-
Molecular Weight796.44 g/mol
Exact Mass796.19
IUPAC Name—
SMILESCC1(C)O[C@H](CP(c2ccccc2)c2ccccc2)[C@@H](CP(c2ccccc2)c2ccccc2)O1.F[B-](F)(F)F.[CH]1[CH]CC[CH][CH]CC1.[Rh]
InChIInChI=1S/C31H32O2P2.C8H12.BF4.Rh/c1-31(2)32-29(23-34(25-15-7-3-8-16-25)26-17-9-4-10-18-26)30(33-31)24-35(27-19-11-5-12-20-27)28-21-13-6-14-22-28;1-2-4-6-8-7-5-3-1;2-1(3,4)5;/h3-22,29-30H,23-24H2,1-2H3;1-2,7-8H,3-6H2;;/q;;-1;/t29-,30-;;;/m1.../s1
InChIKeyRWIDLWLUHNOJGC-ARKUPESYSA-N
XLogP9.45
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.44
LogP ≤ 59.45
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 11593030?
The IUPAC name of CID 11593030 (CID 11593030) is not available.
What is the SMILES notation for CID 11593030?
The canonical SMILES for CID 11593030 is CC1(C)O[C@H](CP(c2ccccc2)c2ccccc2)[C@@H](CP(c2ccccc2)c2ccccc2)O1.F[B-](F)(F)F.[CH]1[CH]CC[CH][CH]CC1.[Rh].
What is the InChIKey of CID 11593030?
The InChIKey is RWIDLWLUHNOJGC-ARKUPESYSA-N. The full InChI is InChI=1S/C31H32O2P2.C8H12.BF4.Rh/c1-31(2)32-29(23-34(25-15-7-3-8-16-25)26-17-9-4-10-18-26)30(33-31)24-35(27-19-11-5-12-20-27)28-21-13-6-14-22-28;1-2-4-6-8-7-5-3-1;2-1(3,4)5;/h3-22,29-30H,23-24H2,1-2H3;1-2,7-8H,3-6H2;;/q;;-1;/t29-,30-;;;/m1.../s1.
What are the key properties of CID 11593030?
CID 11593030 has a molecular weight of 796.44 g/mol, XLogP of 9.45, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11593030 is sourced from PubChem (CID 11593030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).