CID 87642971

C24H23BN4O2 — CID 87642971

IUPAC—
SMILESO=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1.[B]N(c1ccccc1)c1ccccc1
InChIInChI=1S/C12H10BN.C12H13N3O2/c13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12;16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14/h1-10H;7H,1-6H2
InChIKeyJIZQYENEWKBARG-UHFFFAOYSA-N
MW410.29 g/mol
LogP2.09
Rot. Bonds5

About CID 87642971

CID 87642971 (PubChem CID 87642971) has the molecular formula C24H23BN4O2 and a molecular weight of 410.29 g/mol.

Molecular Properties

Compound NameCID 87642971
PubChem CID87642971
Molecular FormulaC24H23BN4O2
Molecular Weight410.29 g/mol
Exact Mass410.19
IUPAC Name—
SMILESO=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1.[B]N(c1ccccc1)c1ccccc1
InChIInChI=1S/C12H10BN.C12H13N3O2/c13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12;16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14/h1-10H;7H,1-6H2
InChIKeyJIZQYENEWKBARG-UHFFFAOYSA-N
XLogP2.09
TPSA46.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.29
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 87642971?
The IUPAC name of CID 87642971 (CID 87642971) is not available.
What is the SMILES notation for CID 87642971?
The canonical SMILES for CID 87642971 is O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1.[B]N(c1ccccc1)c1ccccc1.
What is the InChIKey of CID 87642971?
The InChIKey is JIZQYENEWKBARG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BN.C12H13N3O2/c13-14(11-7-3-1-4-8-11)12-9-5-2-6-10-12;16-9-7-8(13-1-2-13)12(17)11(15-5-6-15)10(9)14-3-4-14/h1-10H;7H,1-6H2.
What are the key properties of CID 87642971?
CID 87642971 has a molecular weight of 410.29 g/mol, XLogP of 2.09, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87642971 is sourced from PubChem (CID 87642971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).