CID 175029736

C20H21BN4 — CID 175029736

IUPAC—
SMILES[B]c1[nH]cc2ccccc12.c1cc[nH]c1.c1cc[nH]c1.c1cc[nH]c1
InChIInChI=1S/C8H6BN.3C4H5N/c9-8-7-4-2-1-3-6(7)5-10-8;3*1-2-4-5-3-1/h1-5,10H;3*1-5H
InChIKeyMQNMWHVQZGLJRF-UHFFFAOYSA-N
MW328.23 g/mol
LogP4.01
Rot. Bonds

About CID 175029736

CID 175029736 (PubChem CID 175029736) has the molecular formula C20H21BN4 and a molecular weight of 328.23 g/mol.

Molecular Properties

Compound NameCID 175029736
PubChem CID175029736
Molecular FormulaC20H21BN4
Molecular Weight328.23 g/mol
Exact Mass328.19
IUPAC Name—
SMILES[B]c1[nH]cc2ccccc12.c1cc[nH]c1.c1cc[nH]c1.c1cc[nH]c1
InChIInChI=1S/C8H6BN.3C4H5N/c9-8-7-4-2-1-3-6(7)5-10-8;3*1-2-4-5-3-1/h1-5,10H;3*1-5H
InChIKeyMQNMWHVQZGLJRF-UHFFFAOYSA-N
XLogP4.01
TPSA63.16 Ų
H-Bond Donors4
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.23
LogP ≤ 54.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 175029736?
The IUPAC name of CID 175029736 (CID 175029736) is not available.
What is the SMILES notation for CID 175029736?
The canonical SMILES for CID 175029736 is [B]c1[nH]cc2ccccc12.c1cc[nH]c1.c1cc[nH]c1.c1cc[nH]c1.
What is the InChIKey of CID 175029736?
The InChIKey is MQNMWHVQZGLJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BN.3C4H5N/c9-8-7-4-2-1-3-6(7)5-10-8;3*1-2-4-5-3-1/h1-5,10H;3*1-5H.
What are the key properties of CID 175029736?
CID 175029736 has a molecular weight of 328.23 g/mol, XLogP of 4.01, 0 rotatable bonds, 4 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 175029736 is sourced from PubChem (CID 175029736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).