CID 155699722

C23H20BN — CID 155699722

IUPAC—
SMILES[B]c1cccc(-c2c3ccccc3cc3cc(CCCC)ccc23)n1
InChIInChI=1S/C23H20BN/c1-2-3-7-16-12-13-20-18(14-16)15-17-8-4-5-9-19(17)23(20)21-10-6-11-22(24)25-21/h4-6,8-15H,2-3,7H2,1H3
InChIKeyNGCKOSRMJJNSLX-UHFFFAOYSA-N
MW321.23 g/mol
LogP5.19
Rot. Bonds4

About CID 155699722

CID 155699722 (PubChem CID 155699722) has the molecular formula C23H20BN and a molecular weight of 321.23 g/mol.

Molecular Properties

Compound NameCID 155699722
PubChem CID155699722
Molecular FormulaC23H20BN
Molecular Weight321.23 g/mol
Exact Mass321.17
IUPAC Name—
SMILES[B]c1cccc(-c2c3ccccc3cc3cc(CCCC)ccc23)n1
InChIInChI=1S/C23H20BN/c1-2-3-7-16-12-13-20-18(14-16)15-17-8-4-5-9-19(17)23(20)21-10-6-11-22(24)25-21/h4-6,8-15H,2-3,7H2,1H3
InChIKeyNGCKOSRMJJNSLX-UHFFFAOYSA-N
XLogP5.19
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.23
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 155699722?
The IUPAC name of CID 155699722 (CID 155699722) is not available.
What is the SMILES notation for CID 155699722?
The canonical SMILES for CID 155699722 is [B]c1cccc(-c2c3ccccc3cc3cc(CCCC)ccc23)n1.
What is the InChIKey of CID 155699722?
The InChIKey is NGCKOSRMJJNSLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BN/c1-2-3-7-16-12-13-20-18(14-16)15-17-8-4-5-9-19(17)23(20)21-10-6-11-22(24)25-21/h4-6,8-15H,2-3,7H2,1H3.
What are the key properties of CID 155699722?
CID 155699722 has a molecular weight of 321.23 g/mol, XLogP of 5.19, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155699722 is sourced from PubChem (CID 155699722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).