CID 174089148

C20H23BN2 — CID 174089148

IUPAC—
SMILES[B]C(/C=C\C=C)/C=C1\CC2=C3NCC=NC3=CC=C(C2)C1(C)C
InChIInChI=1S/C20H23BN2/c1-4-5-6-17(21)13-16-12-14-11-15(20(16,2)3)7-8-18-19(14)23-10-9-22-18/h4-9,13,17,23H,1,10-12H2,2-3H3/b6-5-,16-13+
InChIKeyBFQCDNHLSKUMOB-FMMYBHOLSA-N
MW302.23 g/mol
LogP4.18
Rot. Bonds3

About CID 174089148

CID 174089148 (PubChem CID 174089148) has the molecular formula C20H23BN2 and a molecular weight of 302.23 g/mol.

Molecular Properties

Compound NameCID 174089148
PubChem CID174089148
Molecular FormulaC20H23BN2
Molecular Weight302.23 g/mol
Exact Mass302.20
IUPAC Name—
SMILES[B]C(/C=C\C=C)/C=C1\CC2=C3NCC=NC3=CC=C(C2)C1(C)C
InChIInChI=1S/C20H23BN2/c1-4-5-6-17(21)13-16-12-14-11-15(20(16,2)3)7-8-18-19(14)23-10-9-22-18/h4-9,13,17,23H,1,10-12H2,2-3H3/b6-5-,16-13+
InChIKeyBFQCDNHLSKUMOB-FMMYBHOLSA-N
XLogP4.18
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.23
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 174089148?
The IUPAC name of CID 174089148 (CID 174089148) is not available.
What is the SMILES notation for CID 174089148?
The canonical SMILES for CID 174089148 is [B]C(/C=C\C=C)/C=C1\CC2=C3NCC=NC3=CC=C(C2)C1(C)C.
What is the InChIKey of CID 174089148?
The InChIKey is BFQCDNHLSKUMOB-FMMYBHOLSA-N. The full InChI is InChI=1S/C20H23BN2/c1-4-5-6-17(21)13-16-12-14-11-15(20(16,2)3)7-8-18-19(14)23-10-9-22-18/h4-9,13,17,23H,1,10-12H2,2-3H3/b6-5-,16-13+.
What are the key properties of CID 174089148?
CID 174089148 has a molecular weight of 302.23 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174089148 is sourced from PubChem (CID 174089148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).