CID 171822118

C29H31BN5O2 — CID 171822118

IUPAC—
SMILESN#CN1CCCC1.[B]=C(NC1(c2cccc3ccccc23)CC1)c1ccccc1CNC(=O)C(=O)NC
InChIInChI=1S/C24H23BN3O2.C5H8N2/c1-26-22(29)23(30)27-15-17-8-3-5-11-19(17)21(25)28-24(13-14-24)20-12-6-9-16-7-2-4-10-18(16)20;6-5-7-3-1-2-4-7/h2-12,28H,13-15H2,1H3,(H,26,29)(H,27,30);1-4H2
InChIKeyLSJWEAJNEQGIFM-UHFFFAOYSA-N
MW492.41 g/mol
LogP2.69
Rot. Bonds6

About CID 171822118

CID 171822118 (PubChem CID 171822118) has the molecular formula C29H31BN5O2 and a molecular weight of 492.41 g/mol.

Molecular Properties

Compound NameCID 171822118
PubChem CID171822118
Molecular FormulaC29H31BN5O2
Molecular Weight492.41 g/mol
Exact Mass492.26
IUPAC Name—
SMILESN#CN1CCCC1.[B]=C(NC1(c2cccc3ccccc23)CC1)c1ccccc1CNC(=O)C(=O)NC
InChIInChI=1S/C24H23BN3O2.C5H8N2/c1-26-22(29)23(30)27-15-17-8-3-5-11-19(17)21(25)28-24(13-14-24)20-12-6-9-16-7-2-4-10-18(16)20;6-5-7-3-1-2-4-7/h2-12,28H,13-15H2,1H3,(H,26,29)(H,27,30);1-4H2
InChIKeyLSJWEAJNEQGIFM-UHFFFAOYSA-N
XLogP2.69
TPSA97.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.41
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 171822118?
The IUPAC name of CID 171822118 (CID 171822118) is not available.
What is the SMILES notation for CID 171822118?
The canonical SMILES for CID 171822118 is N#CN1CCCC1.[B]=C(NC1(c2cccc3ccccc23)CC1)c1ccccc1CNC(=O)C(=O)NC.
What is the InChIKey of CID 171822118?
The InChIKey is LSJWEAJNEQGIFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BN3O2.C5H8N2/c1-26-22(29)23(30)27-15-17-8-3-5-11-19(17)21(25)28-24(13-14-24)20-12-6-9-16-7-2-4-10-18(16)20;6-5-7-3-1-2-4-7/h2-12,28H,13-15H2,1H3,(H,26,29)(H,27,30);1-4H2.
What are the key properties of CID 171822118?
CID 171822118 has a molecular weight of 492.41 g/mol, XLogP of 2.69, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171822118 is sourced from PubChem (CID 171822118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).