CID 10484453

C34H52BFeN7O2- — CID 10484453

IUPAC—
SMILESCC(C)c1cc(C(C)C)n([B-](n2nc(C(C)C)cc2C(C)C)n2nc(C(C)C)cc2C(C)C)n1.Nc1ccc(C(=O)O)cc1.[Fe]
InChIInChI=1S/C27H45BN6.C7H7NO2.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,8H2,(H,9,10);/q-1;;
InChIKeyARYIGXCFQMREPA-UHFFFAOYSA-N
MW657.49 g/mol
LogP7.91
Rot. Bonds10

About CID 10484453

CID 10484453 (PubChem CID 10484453) has the molecular formula C34H52BFeN7O2- and a molecular weight of 657.49 g/mol.

Molecular Properties

Compound NameCID 10484453
PubChem CID10484453
Molecular FormulaC34H52BFeN7O2-
Molecular Weight657.49 g/mol
Exact Mass657.36
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.Nc1ccc(C(=O)O)cc1.[Fe]
InChIInChI=1S/C27H45BN6.C7H7NO2.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,8H2,(H,9,10);/q-1;;
InChIKeyARYIGXCFQMREPA-UHFFFAOYSA-N
XLogP7.91
TPSA116.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.49
LogP ≤ 57.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze CID 10484453 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 10484453?
The IUPAC name of CID 10484453 (CID 10484453) is not available.
What is the SMILES notation for CID 10484453?
The canonical SMILES for CID 10484453 is CC(C)c1cc(C(C)C)n([B-](n2nc(C(C)C)cc2C(C)C)n2nc(C(C)C)cc2C(C)C)n1.Nc1ccc(C(=O)O)cc1.[Fe].
What is the InChIKey of CID 10484453?
The InChIKey is ARYIGXCFQMREPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H45BN6.C7H7NO2.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,8H2,(H,9,10);/q-1;;.
What are the key properties of CID 10484453?
CID 10484453 has a molecular weight of 657.49 g/mol, XLogP of 7.91, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 10484453 is sourced from PubChem (CID 10484453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).