CID 139107641

C44H54Cl6N6Pd — CID 139107641

IUPAC—
SMILESCC(C)c1cccc(C(C)C)c1-[n+]1[c-]c(-c2ccccc2)n(C)n1.CC(C)c1cccc(C(C)C)c1-[n+]1[c-]c(-c2ccccc2)n(C)n1.ClCCl.ClCCl.[Cl-].[Cl-].[Pd+2]
InChIInChI=1S/2C21H25N3.2CH2Cl2.2ClH.Pd/c2*1-15(2)18-12-9-13-19(16(3)4)21(18)24-14-20(23(5)22-24)17-10-7-6-8-11-17;2*2-1-3;;;/h2*6-13,15-16H,1-5H3;2*1H2;2*1H;/q;;;;;;+2/p-2
InChIKeyCYBWYLVVICFPAY-UHFFFAOYSA-L
MW986.10 g/mol
LogP5.67
Rot. Bonds8

About CID 139107641

CID 139107641 (PubChem CID 139107641) has the molecular formula C44H54Cl6N6Pd and a molecular weight of 986.10 g/mol.

Molecular Properties

Compound NameCID 139107641
PubChem CID139107641
Molecular FormulaC44H54Cl6N6Pd
Molecular Weight986.10 g/mol
Exact Mass982.16
IUPAC Name—
SMILESCC(C)c1cccc(C(C)C)c1-[n+]1[c-]c(-c2ccccc2)n(C)n1.CC(C)c1cccc(C(C)C)c1-[n+]1[c-]c(-c2ccccc2)n(C)n1.ClCCl.ClCCl.[Cl-].[Cl-].[Pd+2]
InChIInChI=1S/2C21H25N3.2CH2Cl2.2ClH.Pd/c2*1-15(2)18-12-9-13-19(16(3)4)21(18)24-14-20(23(5)22-24)17-10-7-6-8-11-17;2*2-1-3;;;/h2*6-13,15-16H,1-5H3;2*1H2;2*1H;/q;;;;;;+2/p-2
InChIKeyCYBWYLVVICFPAY-UHFFFAOYSA-L
XLogP5.67
TPSA43.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500986.10
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 139107641?
The IUPAC name of CID 139107641 (CID 139107641) is not available.
What is the SMILES notation for CID 139107641?
The canonical SMILES for CID 139107641 is CC(C)c1cccc(C(C)C)c1-[n+]1[c-]c(-c2ccccc2)n(C)n1.CC(C)c1cccc(C(C)C)c1-[n+]1[c-]c(-c2ccccc2)n(C)n1.ClCCl.ClCCl.[Cl-].[Cl-].[Pd+2].
What is the InChIKey of CID 139107641?
The InChIKey is CYBWYLVVICFPAY-UHFFFAOYSA-L. The full InChI is InChI=1S/2C21H25N3.2CH2Cl2.2ClH.Pd/c2*1-15(2)18-12-9-13-19(16(3)4)21(18)24-14-20(23(5)22-24)17-10-7-6-8-11-17;2*2-1-3;;;/h2*6-13,15-16H,1-5H3;2*1H2;2*1H;/q;;;;;;+2/p-2.
What are the key properties of CID 139107641?
CID 139107641 has a molecular weight of 986.10 g/mol, XLogP of 5.67, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139107641 is sourced from PubChem (CID 139107641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).