CID 159160333

C67H126B8N24 — CID 159160333

IUPAC—
SMILESCC(C)c1cn(C(C)C)nn1.CC(C)c1cn(C(C)C)nn1.CC(C)c1cn(C(C)C)nn1.CC(C)c1n[nH]c(C(C)C)n1.CC(C)c1n[nH]c(C(C)C)n1.CC(C)c1nc(C(C)C)n(C)n1.CC(C)c1nc(C(C)C)n(C)n1.CC(C)c1nc(C(C)C)n(C)n1.[B].[B].[B].[B].[B].[B].[B].[B]
InChIInChI=1S/3C9H17N3.5C8H15N3.8B/c3*1-6(2)8-10-9(7(3)4)12(5)11-8;3*1-6(2)8-5-11(7(3)4)10-9-8;2*1-5(2)7-9-8(6(3)4)11-10-7;;;;;;;;/h3*6-7H,1-5H3;3*5-7H,1-4H3;2*5-6H,1-4H3,(H,9,10,11);;;;;;;;
InChIKeyWHQJRACXSMEZEV-UHFFFAOYSA-N
MW1354.41 g/mol
LogP13.19
Rot. Bonds16

About CID 159160333

CID 159160333 (PubChem CID 159160333) has the molecular formula C67H126B8N24 and a molecular weight of 1354.41 g/mol.

Molecular Properties

Compound NameCID 159160333
PubChem CID159160333
Molecular FormulaC67H126B8N24
Molecular Weight1354.41 g/mol
Exact Mass1355.13
IUPAC Name—
SMILESCC(C)c1cn(C(C)C)nn1.CC(C)c1cn(C(C)C)nn1.CC(C)c1cn(C(C)C)nn1.CC(C)c1n[nH]c(C(C)C)n1.CC(C)c1n[nH]c(C(C)C)n1.CC(C)c1nc(C(C)C)n(C)n1.CC(C)c1nc(C(C)C)n(C)n1.CC(C)c1nc(C(C)C)n(C)n1.[B].[B].[B].[B].[B].[B].[B].[B]
InChIInChI=1S/3C9H17N3.5C8H15N3.8B/c3*1-6(2)8-10-9(7(3)4)12(5)11-8;3*1-6(2)8-5-11(7(3)4)10-9-8;2*1-5(2)7-9-8(6(3)4)11-10-7;;;;;;;;/h3*6-7H,1-5H3;3*5-7H,1-4H3;2*5-6H,1-4H3,(H,9,10,11);;;;;;;;
InChIKeyWHQJRACXSMEZEV-UHFFFAOYSA-N
XLogP13.19
TPSA267.40 Ų
H-Bond Donors2
H-Bond Acceptors22
Rotatable Bonds16
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001354.41
LogP ≤ 513.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze CID 159160333 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 159160333?
The IUPAC name of CID 159160333 (CID 159160333) is not available.
What is the SMILES notation for CID 159160333?
The canonical SMILES for CID 159160333 is CC(C)c1cn(C(C)C)nn1.CC(C)c1cn(C(C)C)nn1.CC(C)c1cn(C(C)C)nn1.CC(C)c1n[nH]c(C(C)C)n1.CC(C)c1n[nH]c(C(C)C)n1.CC(C)c1nc(C(C)C)n(C)n1.CC(C)c1nc(C(C)C)n(C)n1.CC(C)c1nc(C(C)C)n(C)n1.[B].[B].[B].[B].[B].[B].[B].[B].
What is the InChIKey of CID 159160333?
The InChIKey is WHQJRACXSMEZEV-UHFFFAOYSA-N. The full InChI is InChI=1S/3C9H17N3.5C8H15N3.8B/c3*1-6(2)8-10-9(7(3)4)12(5)11-8;3*1-6(2)8-5-11(7(3)4)10-9-8;2*1-5(2)7-9-8(6(3)4)11-10-7;;;;;;;;/h3*6-7H,1-5H3;3*5-7H,1-4H3;2*5-6H,1-4H3,(H,9,10,11);;;;;;;;.
What are the key properties of CID 159160333?
CID 159160333 has a molecular weight of 1354.41 g/mol, XLogP of 13.19, 16 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159160333 is sourced from PubChem (CID 159160333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).