CID 161488544

C23H31BN — CID 161488544

IUPAC—
SMILESC1=C2CCCCCN2CCC1.Cc1ccccc1.[B].c1ccccc1
InChIInChI=1S/C10H17N.C7H8.C6H6.B/c1-2-6-10-7-3-5-9-11(10)8-4-1;1-7-5-3-2-4-6-7;1-2-4-6-5-3-1;/h7H,1-6,8-9H2;2-6H,1H3;1-6H;
InChIKeyGUUJHOCVFVNELU-UHFFFAOYSA-N
MW332.32 g/mol
LogP5.84
Rot. Bonds

About CID 161488544

CID 161488544 (PubChem CID 161488544) has the molecular formula C23H31BN and a molecular weight of 332.32 g/mol.

Molecular Properties

Compound NameCID 161488544
PubChem CID161488544
Molecular FormulaC23H31BN
Molecular Weight332.32 g/mol
Exact Mass332.25
IUPAC Name—
SMILESC1=C2CCCCCN2CCC1.Cc1ccccc1.[B].c1ccccc1
InChIInChI=1S/C10H17N.C7H8.C6H6.B/c1-2-6-10-7-3-5-9-11(10)8-4-1;1-7-5-3-2-4-6-7;1-2-4-6-5-3-1;/h7H,1-6,8-9H2;2-6H,1H3;1-6H;
InChIKeyGUUJHOCVFVNELU-UHFFFAOYSA-N
XLogP5.84
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.32
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 161488544?
The IUPAC name of CID 161488544 (CID 161488544) is not available.
What is the SMILES notation for CID 161488544?
The canonical SMILES for CID 161488544 is C1=C2CCCCCN2CCC1.Cc1ccccc1.[B].c1ccccc1.
What is the InChIKey of CID 161488544?
The InChIKey is GUUJHOCVFVNELU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N.C7H8.C6H6.B/c1-2-6-10-7-3-5-9-11(10)8-4-1;1-7-5-3-2-4-6-7;1-2-4-6-5-3-1;/h7H,1-6,8-9H2;2-6H,1H3;1-6H;.
What are the key properties of CID 161488544?
CID 161488544 has a molecular weight of 332.32 g/mol, XLogP of 5.84, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161488544 is sourced from PubChem (CID 161488544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).