CID 170597927

C26H31BO — CID 170597927

IUPAC—
SMILESC#CCC.C#Cc1ccccc1.C/C=C\c1ccccc1C.C=CC=O.[B]C
InChIInChI=1S/C10H12.C8H6.C4H6.C3H4O.CH3B/c1-3-6-10-8-5-4-7-9(10)2;1-2-8-6-4-3-5-7-8;1-3-4-2;1-2-3-4;1-2/h3-8H,1-2H3;1,3-7H;1H,4H2,2H3;2-3H,1H2;1H3/b6-3-;;;;
InChIKeyKISPWISYRVGSPK-WMHXQHQASA-N
MW370.35 g/mol
LogP6.30
Rot. Bonds2

About CID 170597927

CID 170597927 (PubChem CID 170597927) has the molecular formula C26H31BO and a molecular weight of 370.35 g/mol.

Molecular Properties

Compound NameCID 170597927
PubChem CID170597927
Molecular FormulaC26H31BO
Molecular Weight370.35 g/mol
Exact Mass370.25
IUPAC Name—
SMILESC#CCC.C#Cc1ccccc1.C/C=C\c1ccccc1C.C=CC=O.[B]C
InChIInChI=1S/C10H12.C8H6.C4H6.C3H4O.CH3B/c1-3-6-10-8-5-4-7-9(10)2;1-2-8-6-4-3-5-7-8;1-3-4-2;1-2-3-4;1-2/h3-8H,1-2H3;1,3-7H;1H,4H2,2H3;2-3H,1H2;1H3/b6-3-;;;;
InChIKeyKISPWISYRVGSPK-WMHXQHQASA-N
XLogP6.30
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.35
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze CID 170597927 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 170597927?
The IUPAC name of CID 170597927 (CID 170597927) is not available.
What is the SMILES notation for CID 170597927?
The canonical SMILES for CID 170597927 is C#CCC.C#Cc1ccccc1.C/C=C\c1ccccc1C.C=CC=O.[B]C.
What is the InChIKey of CID 170597927?
The InChIKey is KISPWISYRVGSPK-WMHXQHQASA-N. The full InChI is InChI=1S/C10H12.C8H6.C4H6.C3H4O.CH3B/c1-3-6-10-8-5-4-7-9(10)2;1-2-8-6-4-3-5-7-8;1-3-4-2;1-2-3-4;1-2/h3-8H,1-2H3;1,3-7H;1H,4H2,2H3;2-3H,1H2;1H3/b6-3-;;;;.
What are the key properties of CID 170597927?
CID 170597927 has a molecular weight of 370.35 g/mol, XLogP of 6.30, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170597927 is sourced from PubChem (CID 170597927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).