(1S,2S,9R,10R,11R,12R)-11,12-diiodotetracyclo[8.2.1.02,9.03,8]trideca-3,5,7-triene

C13H12I2 — CID 11201002

IUPAC(1S,2S,9R,10R,11R,12R)-11,12-diiodotetracyclo[8.2.1.02,9.03,8]trideca-3,5,7-triene
SMILESI[C@H]1[C@H](I)[C@@H]2C[C@H]1[C@H]1c3ccccc3[C@@H]21
InChIInChI=1S/C13H12I2/c14-12-8-5-9(13(12)15)11-7-4-2-1-3-6(7)10(8)11/h1-4,8-13H,5H2/t8-,9+,10+,11-,12-,13-/m1/s1
InChIKeyFWBNCGJGLJSRCC-KISRQWFGSA-N
MW422.05 g/mol
LogP4.12
Rot. Bonds

About (1S,2S,9R,10R,11R,12R)-11,12-diiodotetracyclo[8.2.1.02,9.03,8]trideca-3,5,7-triene

(1S,2S,9R,10R,11R,12R)-11,12-diiodotetracyclo[8.2.1.02,9.03,8]trideca-3,5,7-triene (PubChem CID 11201002) has the molecular formula C13H12I2 and a molecular weight of 422.05 g/mol. Its IUPAC name is (1S,2S,9R,10R,11R,12R)-11,12-diiodotetracyclo[8.2.1.02,9.03,8]trideca-3,5,7-triene.

Molecular Properties

Compound Name(1S,2S,9R,10R,11R,12R)-11,12-diiodotetracyclo[8.2.1.02,9.03,8]trideca-3,5,7-triene
PubChem CID11201002
Molecular FormulaC13H12I2
Molecular Weight422.05 g/mol
Exact Mass421.90
IUPAC Name(1S,2S,9R,10R,11R,12R)-11,12-diiodotetracyclo[8.2.1.02,9.03,8]trideca-3,5,7-triene
SMILESI[C@H]1[C@H](I)[C@@H]2C[C@H]1[C@H]1c3ccccc3[C@@H]21
InChIInChI=1S/C13H12I2/c14-12-8-5-9(13(12)15)11-7-4-2-1-3-6(7)10(8)11/h1-4,8-13H,5H2/t8-,9+,10+,11-,12-,13-/m1/s1
InChIKeyFWBNCGJGLJSRCC-KISRQWFGSA-N
XLogP4.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.05
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'cycloheptane_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(1R,2R,9S,10S,11S,12S)-11,12-dichlorotetracyclo[8.2.1.02,9.03,8]trideca-3,5,7-triene
CID 22216876
heptacyclo[16.6.0.02,9.03,8.010,17.011,16.019,24]tetracosa-3,5,7,11,13,15,19,21,23-nonaene
CID 101073246
[(1S,2S,9R,10R,11S,13R)-12-pentacyclo[8.3.1.02,9.03,8.011,13]tetradeca-3,5,7-trienyl]methanol
CID 15625267
(1S,2S,9R,10R)-11,12-diiodotetracyclo[8.2.1.02,9.03,8]trideca-3,5,7,11-tetraene
CID 11407490
(1S,2R,9S,10R)-tetracyclo[8.2.1.02,9.03,8]trideca-3,5,7,11-tetraene
CID 11095035
(1S,2R,10R,11S)-pentacyclo[9.7.0.02,10.03,8.013,18]octadeca-3,5,7,13,15,17-hexaene
CID 102463756
(3S,4S,7S,8S)-hexacyclo[8.4.0.02,7.03,5.04,9.06,8]tetradeca-1(14),10,12-triene
CID 98158883
(2S,6R,7S,9R)-2-iodo-9-phenyl-4-oxatricyclo[4.2.1.03,7]nonan-5-one
CID 11969546
(1S,2R,4S,5R,6S,7S,14R,15R,16S,17R,19S,20R,21S,22R,29S,30R)-32,34-dioxaundecacyclo[18.10.1.15,16.17,14.122,29.02,19.04,17.06,15.08,13.021,30.023,28]tetratriaconta-8,10,12,23,25,27-hexaene-3,18-dione
CID 101337078
(1S,2R,4S,5R,6S,7S,14R,15R,16S,17R,19S,20R,21S,22S,29R,30R)-32,34-dioxaundecacyclo[18.10.1.15,16.17,14.122,29.02,19.04,17.06,15.08,13.021,30.023,28]tetratriaconta-8,10,12,23,25,27-hexaene-3,18-dione
CID 101337076
(1S,2S,3S,10S)-hexacyclo[8.8.0.02,18.03,11.04,9.012,17]octadeca-4,6,8,12,14,16-hexaene
CID 98514313
(2R,3R,5S,6R)-tricyclo[5.4.0.02,6]undeca-1(11),7,9-triene-3,5-dicarboxylic acid
CID 11876849

Frequently Asked Questions

What is the IUPAC name of (1S,2S,9R,10R,11R,12R)-11,12-diiodotetracyclo[8.2.1.02,9.03,8]trideca-3,5,7-triene?
The IUPAC name of (1S,2S,9R,10R,11R,12R)-11,12-diiodotetracyclo[8.2.1.02,9.03,8]trideca-3,5,7-triene (CID 11201002) is (1S,2S,9R,10R,11R,12R)-11,12-diiodotetracyclo[8.2.1.02,9.03,8]trideca-3,5,7-triene.
What is the SMILES notation for (1S,2S,9R,10R,11R,12R)-11,12-diiodotetracyclo[8.2.1.02,9.03,8]trideca-3,5,7-triene?
The canonical SMILES for (1S,2S,9R,10R,11R,12R)-11,12-diiodotetracyclo[8.2.1.02,9.03,8]trideca-3,5,7-triene is I[C@H]1[C@H](I)[C@@H]2C[C@H]1[C@H]1c3ccccc3[C@@H]21.
What is the InChIKey of (1S,2S,9R,10R,11R,12R)-11,12-diiodotetracyclo[8.2.1.02,9.03,8]trideca-3,5,7-triene?
The InChIKey is FWBNCGJGLJSRCC-KISRQWFGSA-N. The full InChI is InChI=1S/C13H12I2/c14-12-8-5-9(13(12)15)11-7-4-2-1-3-6(7)10(8)11/h1-4,8-13H,5H2/t8-,9+,10+,11-,12-,13-/m1/s1.
What are the key properties of (1S,2S,9R,10R,11R,12R)-11,12-diiodotetracyclo[8.2.1.02,9.03,8]trideca-3,5,7-triene?
(1S,2S,9R,10R,11R,12R)-11,12-diiodotetracyclo[8.2.1.02,9.03,8]trideca-3,5,7-triene has a molecular weight of 422.05 g/mol, XLogP of 4.12, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,9R,10R,11R,12R)-11,12-diiodotetracyclo[8.2.1.02,9.03,8]trideca-3,5,7-triene is sourced from PubChem (CID 11201002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).