CID 91092695

C27H28BN2O — CID 91092695

IUPAC—
SMILESO=C(C[N+]12CCN(CC1)CC2)c1ccc2c(c1)Cc1ccccc1-2.[B-]c1ccccc1
InChIInChI=1S/C21H23N2O.C6H5B/c24-21(15-23-10-7-22(8-11-23)9-12-23)17-5-6-20-18(14-17)13-16-3-1-2-4-19(16)20;7-6-4-2-1-3-5-6/h1-6,14H,7-13,15H2;1-5H/q+1;-1
InChIKeyIAJAEOWDPMQHFJ-UHFFFAOYSA-N
MW407.35 g/mol
LogP3.07
Rot. Bonds3

About CID 91092695

CID 91092695 (PubChem CID 91092695) has the molecular formula C27H28BN2O and a molecular weight of 407.35 g/mol.

Molecular Properties

Compound NameCID 91092695
PubChem CID91092695
Molecular FormulaC27H28BN2O
Molecular Weight407.35 g/mol
Exact Mass407.23
IUPAC Name—
SMILESO=C(C[N+]12CCN(CC1)CC2)c1ccc2c(c1)Cc1ccccc1-2.[B-]c1ccccc1
InChIInChI=1S/C21H23N2O.C6H5B/c24-21(15-23-10-7-22(8-11-23)9-12-23)17-5-6-20-18(14-17)13-16-3-1-2-4-19(16)20;7-6-4-2-1-3-5-6/h1-6,14H,7-13,15H2;1-5H/q+1;-1
InChIKeyIAJAEOWDPMQHFJ-UHFFFAOYSA-N
XLogP3.07
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.35
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze CID 91092695 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 91092695?
The IUPAC name of CID 91092695 (CID 91092695) is not available.
What is the SMILES notation for CID 91092695?
The canonical SMILES for CID 91092695 is O=C(C[N+]12CCN(CC1)CC2)c1ccc2c(c1)Cc1ccccc1-2.[B-]c1ccccc1.
What is the InChIKey of CID 91092695?
The InChIKey is IAJAEOWDPMQHFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N2O.C6H5B/c24-21(15-23-10-7-22(8-11-23)9-12-23)17-5-6-20-18(14-17)13-16-3-1-2-4-19(16)20;7-6-4-2-1-3-5-6/h1-6,14H,7-13,15H2;1-5H/q+1;-1.
What are the key properties of CID 91092695?
CID 91092695 has a molecular weight of 407.35 g/mol, XLogP of 3.07, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 91092695 is sourced from PubChem (CID 91092695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).