CID 15810519

C24H39BN6- — CID 15810519

IUPAC—
SMILESCC(C)(C)Cc1ccn([B-](n2ccc(CC(C)(C)C)n2)n2ccc(CC(C)(C)C)n2)n1
InChIInChI=1S/C24H39BN6/c1-22(2,3)16-19-10-13-29(26-19)25(30-14-11-20(27-30)17-23(4,5)6)31-15-12-21(28-31)18-24(7,8)9/h10-15H,16-18H2,1-9H3/q-1
InChIKeyMKVXFLCJVYTKTA-UHFFFAOYSA-N
MW422.43 g/mol
LogP4.97
Rot. Bonds6

About CID 15810519

CID 15810519 (PubChem CID 15810519) has the molecular formula C24H39BN6- and a molecular weight of 422.43 g/mol.

Molecular Properties

Compound NameCID 15810519
PubChem CID15810519
Molecular FormulaC24H39BN6-
Molecular Weight422.43 g/mol
Exact Mass422.33
IUPAC Name—
SMILESCC(C)(C)Cc1ccn([B-](n2ccc(CC(C)(C)C)n2)n2ccc(CC(C)(C)C)n2)n1
InChIInChI=1S/C24H39BN6/c1-22(2,3)16-19-10-13-29(26-19)25(30-14-11-20(27-30)17-23(4,5)6)31-15-12-21(28-31)18-24(7,8)9/h10-15H,16-18H2,1-9H3/q-1
InChIKeyMKVXFLCJVYTKTA-UHFFFAOYSA-N
XLogP4.97
TPSA53.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.43
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 15810519?
The IUPAC name of CID 15810519 (CID 15810519) is not available.
What is the SMILES notation for CID 15810519?
The canonical SMILES for CID 15810519 is CC(C)(C)Cc1ccn([B-](n2ccc(CC(C)(C)C)n2)n2ccc(CC(C)(C)C)n2)n1.
What is the InChIKey of CID 15810519?
The InChIKey is MKVXFLCJVYTKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39BN6/c1-22(2,3)16-19-10-13-29(26-19)25(30-14-11-20(27-30)17-23(4,5)6)31-15-12-21(28-31)18-24(7,8)9/h10-15H,16-18H2,1-9H3/q-1.
What are the key properties of CID 15810519?
CID 15810519 has a molecular weight of 422.43 g/mol, XLogP of 4.97, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 15810519 is sourced from PubChem (CID 15810519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).