CID 174141270

C21H18B2 — CID 174141270

IUPAC—
SMILESC=CC=C1/C(=C\C)[B]c2cc3c(cc21)[B]C1=C3C=C[C@@H](C)C=C1
InChIInChI=1S/C21H18B2/c1-4-6-14-16-11-21-17(12-20(16)22-18(14)5-2)15-9-7-13(3)8-10-19(15)23-21/h4-13H,1H2,2-3H3/b14-6?,18-5+/t13-/m1/s1
InChIKeyWIKSVYAMLAKVKU-MHCUPCDBSA-N
MW292.00 g/mol
LogP3.32
Rot. Bonds1

About CID 174141270

CID 174141270 (PubChem CID 174141270) has the molecular formula C21H18B2 and a molecular weight of 292.00 g/mol.

Molecular Properties

Compound NameCID 174141270
PubChem CID174141270
Molecular FormulaC21H18B2
Molecular Weight292.00 g/mol
Exact Mass292.16
IUPAC Name—
SMILESC=CC=C1/C(=C\C)[B]c2cc3c(cc21)[B]C1=C3C=C[C@@H](C)C=C1
InChIInChI=1S/C21H18B2/c1-4-6-14-16-11-21-17(12-20(16)22-18(14)5-2)15-9-7-13(3)8-10-19(15)23-21/h4-13H,1H2,2-3H3/b14-6?,18-5+/t13-/m1/s1
InChIKeyWIKSVYAMLAKVKU-MHCUPCDBSA-N
XLogP3.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.00
LogP ≤ 53.32
H-Bond Donors ≤ 50
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 174141270?
The IUPAC name of CID 174141270 (CID 174141270) is not available.
What is the SMILES notation for CID 174141270?
The canonical SMILES for CID 174141270 is C=CC=C1/C(=C\C)[B]c2cc3c(cc21)[B]C1=C3C=C[C@@H](C)C=C1.
What is the InChIKey of CID 174141270?
The InChIKey is WIKSVYAMLAKVKU-MHCUPCDBSA-N. The full InChI is InChI=1S/C21H18B2/c1-4-6-14-16-11-21-17(12-20(16)22-18(14)5-2)15-9-7-13(3)8-10-19(15)23-21/h4-13H,1H2,2-3H3/b14-6?,18-5+/t13-/m1/s1.
What are the key properties of CID 174141270?
CID 174141270 has a molecular weight of 292.00 g/mol, XLogP of 3.32, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174141270 is sourced from PubChem (CID 174141270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).