CID 89288793

C33H49B2O2 — CID 89288793

IUPAC—
SMILES[B]C(C)(C)C(C)(C)O[B]c1c(C)cc(C(CC)(CC)c2ccc(/C=C/C(O)(CC)CC)c(C)c2)cc1C
InChIInChI=1S/C33H49B2O2/c1-12-32(36,13-2)19-18-26-16-17-27(20-23(26)5)33(14-3,15-4)28-21-24(6)29(25(7)22-28)35-37-31(10,11)30(8,9)34/h16-22,36H,12-15H2,1-11H3/b19-18+
InChIKeyCKAZVBXKUZERHV-VHEBQXMUSA-N
MW499.38 g/mol
LogP7.69
Rot. Bonds12

About CID 89288793

CID 89288793 (PubChem CID 89288793) has the molecular formula C33H49B2O2 and a molecular weight of 499.38 g/mol.

Molecular Properties

Compound NameCID 89288793
PubChem CID89288793
Molecular FormulaC33H49B2O2
Molecular Weight499.38 g/mol
Exact Mass499.39
IUPAC Name—
SMILES[B]C(C)(C)C(C)(C)O[B]c1c(C)cc(C(CC)(CC)c2ccc(/C=C/C(O)(CC)CC)c(C)c2)cc1C
InChIInChI=1S/C33H49B2O2/c1-12-32(36,13-2)19-18-26-16-17-27(20-23(26)5)33(14-3,15-4)28-21-24(6)29(25(7)22-28)35-37-31(10,11)30(8,9)34/h16-22,36H,12-15H2,1-11H3/b19-18+
InChIKeyCKAZVBXKUZERHV-VHEBQXMUSA-N
XLogP7.69
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.38
LogP ≤ 57.69
H-Bond Donors ≤ 51
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 89288793?
The IUPAC name of CID 89288793 (CID 89288793) is not available.
What is the SMILES notation for CID 89288793?
The canonical SMILES for CID 89288793 is [B]C(C)(C)C(C)(C)O[B]c1c(C)cc(C(CC)(CC)c2ccc(/C=C/C(O)(CC)CC)c(C)c2)cc1C.
What is the InChIKey of CID 89288793?
The InChIKey is CKAZVBXKUZERHV-VHEBQXMUSA-N. The full InChI is InChI=1S/C33H49B2O2/c1-12-32(36,13-2)19-18-26-16-17-27(20-23(26)5)33(14-3,15-4)28-21-24(6)29(25(7)22-28)35-37-31(10,11)30(8,9)34/h16-22,36H,12-15H2,1-11H3/b19-18+.
What are the key properties of CID 89288793?
CID 89288793 has a molecular weight of 499.38 g/mol, XLogP of 7.69, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89288793 is sourced from PubChem (CID 89288793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).