CID 50911029

C23H32BN2 — CID 50911029

IUPAC—
SMILES[B-]c1n(C23CC4CC(CC(C4)C2)C3)cc[n+]1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H32BN2/c24-21-25(22-9-15-3-16(10-22)5-17(4-15)11-22)1-2-26(21)23-12-18-6-19(13-23)8-20(7-18)14-23/h1-2,15-20H,3-14H2
InChIKeySYMSHMVCJAQBDK-UHFFFAOYSA-N
MW347.34 g/mol
LogP3.42
Rot. Bonds2

About CID 50911029

CID 50911029 (PubChem CID 50911029) has the molecular formula C23H32BN2 and a molecular weight of 347.34 g/mol.

Molecular Properties

Compound NameCID 50911029
PubChem CID50911029
Molecular FormulaC23H32BN2
Molecular Weight347.34 g/mol
Exact Mass347.27
IUPAC Name—
SMILES[B-]c1n(C23CC4CC(CC(C4)C2)C3)cc[n+]1C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H32BN2/c24-21-25(22-9-15-3-16(10-22)5-17(4-15)11-22)1-2-26(21)23-12-18-6-19(13-23)8-20(7-18)14-23/h1-2,15-20H,3-14H2
InChIKeySYMSHMVCJAQBDK-UHFFFAOYSA-N
XLogP3.42
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.34
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 50911029?
The IUPAC name of CID 50911029 (CID 50911029) is not available.
What is the SMILES notation for CID 50911029?
The canonical SMILES for CID 50911029 is [B-]c1n(C23CC4CC(CC(C4)C2)C3)cc[n+]1C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of CID 50911029?
The InChIKey is SYMSHMVCJAQBDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32BN2/c24-21-25(22-9-15-3-16(10-22)5-17(4-15)11-22)1-2-26(21)23-12-18-6-19(13-23)8-20(7-18)14-23/h1-2,15-20H,3-14H2.
What are the key properties of CID 50911029?
CID 50911029 has a molecular weight of 347.34 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 50911029 is sourced from PubChem (CID 50911029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).