CID 135046835

C24H39BKN6 — CID 135046835

IUPAC—
SMILESCc1cc(C(C)(C)C)nn1[B-](n1nc(C(C)(C)C)cc1C)n1nc(C(C)(C)C)cc1C.[K+]
InChIInChI=1S/C24H39BN6.K/c1-16-13-19(22(4,5)6)26-29(16)25(30-17(2)14-20(27-30)23(7,8)9)31-18(3)15-21(28-31)24(10,11)12;/h13-15H,1-12H3;/q-1;+1
InChIKeyRLIHMZMLEHVTQZ-UHFFFAOYSA-N
MW461.53 g/mol
LogP2.03
Rot. Bonds3

About CID 135046835

CID 135046835 (PubChem CID 135046835) has the molecular formula C24H39BKN6 and a molecular weight of 461.53 g/mol.

Molecular Properties

Compound NameCID 135046835
PubChem CID135046835
Molecular FormulaC24H39BKN6
Molecular Weight461.53 g/mol
Exact Mass461.30
IUPAC Name—
SMILESCc1cc(C(C)(C)C)nn1[B-](n1nc(C(C)(C)C)cc1C)n1nc(C(C)(C)C)cc1C.[K+]
InChIInChI=1S/C24H39BN6.K/c1-16-13-19(22(4,5)6)26-29(16)25(30-17(2)14-20(27-30)23(7,8)9)31-18(3)15-21(28-31)24(10,11)12;/h13-15H,1-12H3;/q-1;+1
InChIKeyRLIHMZMLEHVTQZ-UHFFFAOYSA-N
XLogP2.03
TPSA53.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.53
LogP ≤ 52.03
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 135046835?
The IUPAC name of CID 135046835 (CID 135046835) is not available.
What is the SMILES notation for CID 135046835?
The canonical SMILES for CID 135046835 is Cc1cc(C(C)(C)C)nn1[B-](n1nc(C(C)(C)C)cc1C)n1nc(C(C)(C)C)cc1C.[K+].
What is the InChIKey of CID 135046835?
The InChIKey is RLIHMZMLEHVTQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39BN6.K/c1-16-13-19(22(4,5)6)26-29(16)25(30-17(2)14-20(27-30)23(7,8)9)31-18(3)15-21(28-31)24(10,11)12;/h13-15H,1-12H3;/q-1;+1.
What are the key properties of CID 135046835?
CID 135046835 has a molecular weight of 461.53 g/mol, XLogP of 2.03, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 135046835 is sourced from PubChem (CID 135046835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).