CID 166443693

C44H58N2RuSn- — CID 166443693

IUPAC—
SMILESCC(C)c1cc(C(C)C)c([Sn-])c(C(C)C)c1.C[C]1C(C)=C(C)C(C)=C1C.Cc1cccc(C)c1-n1[c-][n+](-c2c(C)cccc2C)cc1.[Ru]
InChIInChI=1S/C19H20N2.C15H23.C10H15.Ru.Sn/c1-14-7-5-8-15(2)18(14)20-11-12-21(13-20)19-16(3)9-6-10-17(19)4;1-10(2)13-7-14(11(3)4)9-15(8-13)12(5)6;1-6-7(2)9(4)10(5)8(6)3;;/h5-12H,1-4H3;7-8,10-12H,1-6H3;1-5H3;;/q;;;;-1
InChIKeyMJURMRHAGXMKCZ-UHFFFAOYSA-N
MW834.74 g/mol
LogP10.90
Rot. Bonds5

About CID 166443693

CID 166443693 (PubChem CID 166443693) has the molecular formula C44H58N2RuSn- and a molecular weight of 834.74 g/mol.

Molecular Properties

Compound NameCID 166443693
PubChem CID166443693
Molecular FormulaC44H58N2RuSn-
Molecular Weight834.74 g/mol
Exact Mass836.27
IUPAC Name—
SMILESCC(C)c1cc(C(C)C)c([Sn-])c(C(C)C)c1.C[C]1C(C)=C(C)C(C)=C1C.Cc1cccc(C)c1-n1[c-][n+](-c2c(C)cccc2C)cc1.[Ru]
InChIInChI=1S/C19H20N2.C15H23.C10H15.Ru.Sn/c1-14-7-5-8-15(2)18(14)20-11-12-21(13-20)19-16(3)9-6-10-17(19)4;1-10(2)13-7-14(11(3)4)9-15(8-13)12(5)6;1-6-7(2)9(4)10(5)8(6)3;;/h5-12H,1-4H3;7-8,10-12H,1-6H3;1-5H3;;/q;;;;-1
InChIKeyMJURMRHAGXMKCZ-UHFFFAOYSA-N
XLogP10.90
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.74
LogP ≤ 510.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze CID 166443693 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 166443693?
The IUPAC name of CID 166443693 (CID 166443693) is not available.
What is the SMILES notation for CID 166443693?
The canonical SMILES for CID 166443693 is CC(C)c1cc(C(C)C)c([Sn-])c(C(C)C)c1.C[C]1C(C)=C(C)C(C)=C1C.Cc1cccc(C)c1-n1[c-][n+](-c2c(C)cccc2C)cc1.[Ru].
What is the InChIKey of CID 166443693?
The InChIKey is MJURMRHAGXMKCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2.C15H23.C10H15.Ru.Sn/c1-14-7-5-8-15(2)18(14)20-11-12-21(13-20)19-16(3)9-6-10-17(19)4;1-10(2)13-7-14(11(3)4)9-15(8-13)12(5)6;1-6-7(2)9(4)10(5)8(6)3;;/h5-12H,1-4H3;7-8,10-12H,1-6H3;1-5H3;;/q;;;;-1.
What are the key properties of CID 166443693?
CID 166443693 has a molecular weight of 834.74 g/mol, XLogP of 10.90, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166443693 is sourced from PubChem (CID 166443693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).