CID 123594591

C21H21BN+ — CID 123594591

IUPAC—
SMILES[B]c1ccc2c(c1)-c1c3ccccc3cc[n+]1C(CC)(CC)C2
InChIInChI=1S/C21H21BN/c1-3-21(4-2)14-16-9-10-17(22)13-19(16)20-18-8-6-5-7-15(18)11-12-23(20)21/h5-13H,3-4,14H2,1-2H3/q+1
InChIKeyQDBNNZQUJBTZOB-UHFFFAOYSA-N
MW298.22 g/mol
LogP3.66
Rot. Bonds2

About CID 123594591

CID 123594591 (PubChem CID 123594591) has the molecular formula C21H21BN+ and a molecular weight of 298.22 g/mol.

Molecular Properties

Compound NameCID 123594591
PubChem CID123594591
Molecular FormulaC21H21BN+
Molecular Weight298.22 g/mol
Exact Mass298.18
IUPAC Name—
SMILES[B]c1ccc2c(c1)-c1c3ccccc3cc[n+]1C(CC)(CC)C2
InChIInChI=1S/C21H21BN/c1-3-21(4-2)14-16-9-10-17(22)13-19(16)20-18-8-6-5-7-15(18)11-12-23(20)21/h5-13H,3-4,14H2,1-2H3/q+1
InChIKeyQDBNNZQUJBTZOB-UHFFFAOYSA-N
XLogP3.66
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.22
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze CID 123594591 with MolForge

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

Launch Full Analysis

Related Compounds

2-(3,6-dinaphthalen-1-ylcarbazol-9-yl)-6,6-diethyl-5H-isoquinolino[1,2-a]isoquinolin-7-ium
CID 123959980
5-[10-(6,6-diethyl-5H-isoquinolino[1,2-a]isoquinolin-7-ium-2-yl)phenazin-5-yl]-1-N,3-N-dinaphthalen-1-yl-1-N,3-N-diphenylbenzene-1,3-diamine
CID 123293718
7-butyl-12,12-diethyl-11-azoniapentacyclo[13.8.0.02,11.03,8.017,22]tricosa-1(23),2(11),3,5,7,9,15,17,19,21-decaene
CID 123482755
5,5,6-triethyl-6-methylisoquinolino[1,2-a]isoquinolin-7-ium
CID 123569955
8,8-diethylisoquinolino[1,2-a][2]benzazepin-7-ium
CID 123918069
9,9-diethyl-14-fluoro-19,19-dimethyl-8-azoniapentacyclo[13.3.1.05,18.08,17.011,16]nonadeca-1,3,5(18),6,8(17),11(16),12,14-octaene
CID 91116565
6-ethenyl-5,6-diethyl-3-fluoro-2,5-dimethylisoquinolino[1,2-a]isoquinolin-7-ium
CID 123519733
11-phenyl-8H-isoindolo[1,2-a]isoquinolin-7-ium
CID 58761336
8,8-diethyl-13-pentylisoquinolino[1,2-a][2]benzazepin-7-ium
CID 123584763
2,10-diethyl-5,7-dimethyl-4,8-dioxa-1-azoniahexacyclo[15.8.0.02,10.03,9.011,16.018,23]pentacosa-1(17),3(9),5,11,13,15,18,20,22,24-decaene
CID 123416790
6,6-diethyl-7H-isoquinolino[2,1-a]quinolin-5-ium
CID 123727541
11-octyl-8H-isoindolo[1,2-a]isoquinolin-7-ium
CID 58761341

Frequently Asked Questions

What is the IUPAC name of CID 123594591?
The IUPAC name of CID 123594591 (CID 123594591) is not available.
What is the SMILES notation for CID 123594591?
The canonical SMILES for CID 123594591 is [B]c1ccc2c(c1)-c1c3ccccc3cc[n+]1C(CC)(CC)C2.
What is the InChIKey of CID 123594591?
The InChIKey is QDBNNZQUJBTZOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BN/c1-3-21(4-2)14-16-9-10-17(22)13-19(16)20-18-8-6-5-7-15(18)11-12-23(20)21/h5-13H,3-4,14H2,1-2H3/q+1.
What are the key properties of CID 123594591?
CID 123594591 has a molecular weight of 298.22 g/mol, XLogP of 3.66, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123594591 is sourced from PubChem (CID 123594591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).