CID 59776187

C32H42O3Se- — CID 59776187

IUPAC—
SMILESCC(C)(C)C1=CC(=CC2=C([O-])C(=CC3=CC(C(C)(C)C)=[Se]C(C(C)(C)C)=C3)C2=O)C=C(C(C)(C)C)O1
InChIInChI=1S/C32H43O3Se/c1-29(2,3)23-15-19(16-24(35-23)30(4,5)6)13-21-27(33)22(28(21)34)14-20-17-25(31(7,8)9)36-26(18-20)32(10,11)12/h13-18,33H,1-12H3/p-1
InChIKeyGZAHXBLQJPVTBV-UHFFFAOYSA-M
MW553.65 g/mol
LogP6.72
Rot. Bonds2

About CID 59776187

CID 59776187 (PubChem CID 59776187) has the molecular formula C32H42O3Se- and a molecular weight of 553.65 g/mol.

Molecular Properties

Compound NameCID 59776187
PubChem CID59776187
Molecular FormulaC32H42O3Se-
Molecular Weight553.65 g/mol
Exact Mass554.23
IUPAC Name—
SMILESCC(C)(C)C1=CC(=CC2=C([O-])C(=CC3=CC(C(C)(C)C)=[Se]C(C(C)(C)C)=C3)C2=O)C=C(C(C)(C)C)O1
InChIInChI=1S/C32H43O3Se/c1-29(2,3)23-15-19(16-24(35-23)30(4,5)6)13-21-27(33)22(28(21)34)14-20-17-25(31(7,8)9)36-26(18-20)32(10,11)12/h13-18,33H,1-12H3/p-1
InChIKeyGZAHXBLQJPVTBV-UHFFFAOYSA-M
XLogP6.72
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.65
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 59776187?
The IUPAC name of CID 59776187 (CID 59776187) is not available.
What is the SMILES notation for CID 59776187?
The canonical SMILES for CID 59776187 is CC(C)(C)C1=CC(=CC2=C([O-])C(=CC3=CC(C(C)(C)C)=[Se]C(C(C)(C)C)=C3)C2=O)C=C(C(C)(C)C)O1.
What is the InChIKey of CID 59776187?
The InChIKey is GZAHXBLQJPVTBV-UHFFFAOYSA-M. The full InChI is InChI=1S/C32H43O3Se/c1-29(2,3)23-15-19(16-24(35-23)30(4,5)6)13-21-27(33)22(28(21)34)14-20-17-25(31(7,8)9)36-26(18-20)32(10,11)12/h13-18,33H,1-12H3/p-1.
What are the key properties of CID 59776187?
CID 59776187 has a molecular weight of 553.65 g/mol, XLogP of 6.72, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59776187 is sourced from PubChem (CID 59776187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).