CID 139164297

C28H42B2N4 — CID 139164297

IUPAC—
SMILESCC(C)(C)c1cc(C(C)(C)C)[n+]2n1[B@-]1c3ccccc3[B@-]2n2c(C(C)(C)C)cc(C(C)(C)C)[n+]21
InChIInChI=1S/C28H42B2N4/c1-25(2,3)21-17-22(26(4,5)6)32-30-20-16-14-13-15-19(20)29(31(21)32)33-23(27(7,8)9)18-24(34(30)33)28(10,11)12/h13-18H,1-12H3
InChIKeyZHWKWLXENKOZGL-UHFFFAOYSA-N
MW456.30 g/mol
LogP3.27
Rot. Bonds

About CID 139164297

CID 139164297 (PubChem CID 139164297) has the molecular formula C28H42B2N4 and a molecular weight of 456.30 g/mol.

Molecular Properties

Compound NameCID 139164297
PubChem CID139164297
Molecular FormulaC28H42B2N4
Molecular Weight456.30 g/mol
Exact Mass456.36
IUPAC Name—
SMILESCC(C)(C)c1cc(C(C)(C)C)[n+]2n1[B@-]1c3ccccc3[B@-]2n2c(C(C)(C)C)cc(C(C)(C)C)[n+]21
InChIInChI=1S/C28H42B2N4/c1-25(2,3)21-17-22(26(4,5)6)32-30-20-16-14-13-15-19(20)29(31(21)32)33-23(27(7,8)9)18-24(34(30)33)28(10,11)12/h13-18H,1-12H3
InChIKeyZHWKWLXENKOZGL-UHFFFAOYSA-N
XLogP3.27
TPSA17.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.30
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 139164297?
The IUPAC name of CID 139164297 (CID 139164297) is not available.
What is the SMILES notation for CID 139164297?
The canonical SMILES for CID 139164297 is CC(C)(C)c1cc(C(C)(C)C)[n+]2n1[B@-]1c3ccccc3[B@-]2n2c(C(C)(C)C)cc(C(C)(C)C)[n+]21.
What is the InChIKey of CID 139164297?
The InChIKey is ZHWKWLXENKOZGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42B2N4/c1-25(2,3)21-17-22(26(4,5)6)32-30-20-16-14-13-15-19(20)29(31(21)32)33-23(27(7,8)9)18-24(34(30)33)28(10,11)12/h13-18H,1-12H3.
What are the key properties of CID 139164297?
CID 139164297 has a molecular weight of 456.30 g/mol, XLogP of 3.27, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139164297 is sourced from PubChem (CID 139164297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).