CID 10963777

C40H43ClFeNPPd+2 — CID 10963777

IUPAC—
SMILESC/C(=N\C[C@@H]1CC[C@@H]2C[C@H]1C2(C)C)[C]1[C-][CH][CH][CH]1.Cl[Pd+].[CH]1[CH][CH][CH][CH]1.[Fe+2].c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15P.C17H23N.C5H5.ClH.Fe.Pd/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-12(13-6-4-5-7-13)18-11-14-8-9-15-10-16(14)17(15,2)3;1-2-4-5-3-1;;;/h1-15H;4-6,14-16H,8-11H2,1-3H3;1-5H;1H;;/q;-1;;;2*+2/p-1/b;18-12+;;;;/t;14-,15+,16+;;;;/m.0..../s1
InChIKeyUJUURXJMJMYUAL-YRZKMEEMSA-M
MW766.48 g/mol
LogP8.95
Rot. Bonds6

About CID 10963777

CID 10963777 (PubChem CID 10963777) has the molecular formula C40H43ClFeNPPd+2 and a molecular weight of 766.48 g/mol.

Molecular Properties

Compound NameCID 10963777
PubChem CID10963777
Molecular FormulaC40H43ClFeNPPd+2
Molecular Weight766.48 g/mol
Exact Mass765.12
IUPAC Name—
SMILESC/C(=N\C[C@@H]1CC[C@@H]2C[C@H]1C2(C)C)[C]1[C-][CH][CH][CH]1.Cl[Pd+].[CH]1[CH][CH][CH][CH]1.[Fe+2].c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15P.C17H23N.C5H5.ClH.Fe.Pd/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-12(13-6-4-5-7-13)18-11-14-8-9-15-10-16(14)17(15,2)3;1-2-4-5-3-1;;;/h1-15H;4-6,14-16H,8-11H2,1-3H3;1-5H;1H;;/q;-1;;;2*+2/p-1/b;18-12+;;;;/t;14-,15+,16+;;;;/m.0..../s1
InChIKeyUJUURXJMJMYUAL-YRZKMEEMSA-M
XLogP8.95
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.48
LogP ≤ 58.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 10963777?
The IUPAC name of CID 10963777 (CID 10963777) is not available.
What is the SMILES notation for CID 10963777?
The canonical SMILES for CID 10963777 is C/C(=N\C[C@@H]1CC[C@@H]2C[C@H]1C2(C)C)[C]1[C-][CH][CH][CH]1.Cl[Pd+].[CH]1[CH][CH][CH][CH]1.[Fe+2].c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of CID 10963777?
The InChIKey is UJUURXJMJMYUAL-YRZKMEEMSA-M. The full InChI is InChI=1S/C18H15P.C17H23N.C5H5.ClH.Fe.Pd/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-12(13-6-4-5-7-13)18-11-14-8-9-15-10-16(14)17(15,2)3;1-2-4-5-3-1;;;/h1-15H;4-6,14-16H,8-11H2,1-3H3;1-5H;1H;;/q;-1;;;2*+2/p-1/b;18-12+;;;;/t;14-,15+,16+;;;;/m.0..../s1.
What are the key properties of CID 10963777?
CID 10963777 has a molecular weight of 766.48 g/mol, XLogP of 8.95, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 10963777 is sourced from PubChem (CID 10963777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).