CID 10327183

C34H50BClFeN6O2- — CID 10327183

IUPAC—
SMILESCC(C)c1cc(C(C)C)n([B-](n2nc(C(C)C)cc2C(C)C)n2nc(C(C)C)cc2C(C)C)n1.O=C(O)c1ccc(Cl)cc1.[Fe]
InChIInChI=1S/C27H45BN6.C7H5ClO2.Fe/c1-16(2)22-13-25(19(7)8)32(29-22)28(33-26(20(9)10)14-23(30-33)17(3)4)34-27(21(11)12)15-24(31-34)18(5)6;8-6-3-1-5(2-4-6)7(9)10;/h13-21H,1-12H3;1-4H,(H,9,10);/q-1;;
InChIKeyOZHFMXQMWJJVGU-UHFFFAOYSA-N
MW676.92 g/mol
LogP8.98
Rot. Bonds10

About CID 10327183

CID 10327183 (PubChem CID 10327183) has the molecular formula C34H50BClFeN6O2- and a molecular weight of 676.92 g/mol.

Molecular Properties

Compound NameCID 10327183
PubChem CID10327183
Molecular FormulaC34H50BClFeN6O2-
Molecular Weight676.92 g/mol
Exact Mass676.31
IUPAC Name—
SMILESCC(C)c1cc(C(C)C)n([B-](n2nc(C(C)C)cc2C(C)C)n2nc(C(C)C)cc2C(C)C)n1.O=C(O)c1ccc(Cl)cc1.[Fe]
InChIInChI=1S/C27H45BN6.C7H5ClO2.Fe/c1-16(2)22-13-25(19(7)8)32(29-22)28(33-26(20(9)10)14-23(30-33)17(3)4)34-27(21(11)12)15-24(31-34)18(5)6;8-6-3-1-5(2-4-6)7(9)10;/h13-21H,1-12H3;1-4H,(H,9,10);/q-1;;
InChIKeyOZHFMXQMWJJVGU-UHFFFAOYSA-N
XLogP8.98
TPSA90.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.92
LogP ≤ 58.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze CID 10327183 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 10327183?
The IUPAC name of CID 10327183 (CID 10327183) is not available.
What is the SMILES notation for CID 10327183?
The canonical SMILES for CID 10327183 is CC(C)c1cc(C(C)C)n([B-](n2nc(C(C)C)cc2C(C)C)n2nc(C(C)C)cc2C(C)C)n1.O=C(O)c1ccc(Cl)cc1.[Fe].
What is the InChIKey of CID 10327183?
The InChIKey is OZHFMXQMWJJVGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45BN6.C7H5ClO2.Fe/c1-16(2)22-13-25(19(7)8)32(29-22)28(33-26(20(9)10)14-23(30-33)17(3)4)34-27(21(11)12)15-24(31-34)18(5)6;8-6-3-1-5(2-4-6)7(9)10;/h13-21H,1-12H3;1-4H,(H,9,10);/q-1;;.
What are the key properties of CID 10327183?
CID 10327183 has a molecular weight of 676.92 g/mol, XLogP of 8.98, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 10327183 is sourced from PubChem (CID 10327183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).