2-ethynyl-5,14-diiodotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ol

C17H12I2O — CID 87850970

IUPAC2-ethynyl-5,14-diiodotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ol
SMILESC#CC1(O)c2cc(I)ccc2CCc2ccc(I)cc21
InChIInChI=1S/C17H12I2O/c1-2-17(20)15-9-13(18)7-5-11(15)3-4-12-6-8-14(19)10-16(12)17/h1,5-10,20H,3-4H2
InChIKeyLMCVONYSTWSZRS-UHFFFAOYSA-N
MW486.09 g/mol
LogP3.86
Rot. Bonds

About 2-ethynyl-5,14-diiodotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ol

2-ethynyl-5,14-diiodotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ol (PubChem CID 87850970) has the molecular formula C17H12I2O and a molecular weight of 486.09 g/mol. Its IUPAC name is 2-ethynyl-5,14-diiodotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ol.

Molecular Properties

Compound Name2-ethynyl-5,14-diiodotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ol
PubChem CID87850970
Molecular FormulaC17H12I2O
Molecular Weight486.09 g/mol
Exact Mass485.90
IUPAC Name2-ethynyl-5,14-diiodotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ol
SMILESC#CC1(O)c2cc(I)ccc2CCc2ccc(I)cc21
InChIInChI=1S/C17H12I2O/c1-2-17(20)15-9-13(18)7-5-11(15)3-4-12-6-8-14(19)10-16(12)17/h1,5-10,20H,3-4H2
InChIKeyLMCVONYSTWSZRS-UHFFFAOYSA-N
XLogP3.86
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.09
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-ethynyl-5,14-diiodotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-ethynyl-5,14-diiodotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ol?
The IUPAC name of 2-ethynyl-5,14-diiodotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ol (CID 87850970) is 2-ethynyl-5,14-diiodotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ol.
What is the SMILES notation for 2-ethynyl-5,14-diiodotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ol?
The canonical SMILES for 2-ethynyl-5,14-diiodotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ol is C#CC1(O)c2cc(I)ccc2CCc2ccc(I)cc21.
What is the InChIKey of 2-ethynyl-5,14-diiodotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ol?
The InChIKey is LMCVONYSTWSZRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12I2O/c1-2-17(20)15-9-13(18)7-5-11(15)3-4-12-6-8-14(19)10-16(12)17/h1,5-10,20H,3-4H2.
What are the key properties of 2-ethynyl-5,14-diiodotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ol?
2-ethynyl-5,14-diiodotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ol has a molecular weight of 486.09 g/mol, XLogP of 3.86, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethynyl-5,14-diiodotricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ol is sourced from PubChem (CID 87850970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).