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

C13H10I2 — CID 11407490

IUPAC(1S,2S,9R,10R)-11,12-diiodotetracyclo[8.2.1.02,9.03,8]trideca-3,5,7,11-tetraene
SMILESIC1=C(I)[C@@H]2C[C@H]1[C@H]1c3ccccc3[C@H]12
InChIInChI=1S/C13H10I2/c14-12-8-5-9(13(12)15)11-7-4-2-1-3-6(7)10(8)11/h1-4,8-11H,5H2/t8-,9+,10+,11-
InChIKeyDAFYDCPIEUIACF-CKIJPRSSSA-N
MW420.03 g/mol
LogP4.60
Rot. Bonds

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

(1S,2S,9R,10R)-11,12-diiodotetracyclo[8.2.1.02,9.03,8]trideca-3,5,7,11-tetraene (PubChem CID 11407490) has the molecular formula C13H10I2 and a molecular weight of 420.03 g/mol. Its IUPAC name is (1S,2S,9R,10R)-11,12-diiodotetracyclo[8.2.1.02,9.03,8]trideca-3,5,7,11-tetraene.

Molecular Properties

Compound Name(1S,2S,9R,10R)-11,12-diiodotetracyclo[8.2.1.02,9.03,8]trideca-3,5,7,11-tetraene
PubChem CID11407490
Molecular FormulaC13H10I2
Molecular Weight420.03 g/mol
Exact Mass419.89
IUPAC Name(1S,2S,9R,10R)-11,12-diiodotetracyclo[8.2.1.02,9.03,8]trideca-3,5,7,11-tetraene
SMILESIC1=C(I)[C@@H]2C[C@H]1[C@H]1c3ccccc3[C@H]12
InChIInChI=1S/C13H10I2/c14-12-8-5-9(13(12)15)11-7-4-2-1-3-6(7)10(8)11/h1-4,8-11H,5H2/t8-,9+,10+,11-
InChIKeyDAFYDCPIEUIACF-CKIJPRSSSA-N
XLogP4.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.03
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

heptacyclo[15.12.0.02,15.03,8.09,14.018,23.024,29]nonacosa-3,5,7,9,11,13,18,20,22,24,26,28-dodecaene
CID 20588402
(1R,2R,9R,10S)-11-bromo-12-[(1R,2S,9R,10S)-12-[(1R,2S,9S,10S)-12-bromo-11-tetracyclo[8.2.1.02,9.03,8]trideca-3,5,7,11-tetraenyl]-11-tetracyclo[8.2.1.02,9.03,8]trideca-3,5,7,11-tetraenyl]tetracyclo[8.2.1.02,9.03,8]trideca-3,5,7,11-tetraene
CID 11354313
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,11R,12R)-11,12-diiodotetracyclo[8.2.1.02,9.03,8]trideca-3,5,7-triene
CID 11201002
(9R,10R)-tricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,10-diamine
CID 5275734
(1S,2R,9S,10R)-tetracyclo[8.2.1.02,9.03,8]trideca-3,5,7,11-tetraene
CID 11095035
tetracyclo[10.4.0.02,4.05,10]hexadeca-1(16),5,7,9,12,14-hexaene
CID 18362646
(1R,8S,9S,11R)-10-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene
CID 13467286
(1S,8S,9R)-9,11-dichlorotricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 23270308
(1R,2R,9S,10S,11S,12S)-11,12-dichlorotetracyclo[8.2.1.02,9.03,8]trideca-3,5,7-triene
CID 22216876
(5S)-tricyclo[4.4.0.02,5]deca-1(10),6,8-triene
CID 68882978
(3S,4S,7S,8S)-hexacyclo[8.4.0.02,7.03,5.04,9.06,8]tetradeca-1(14),10,12-triene
CID 98158883

Frequently Asked Questions

What is the IUPAC name of (1S,2S,9R,10R)-11,12-diiodotetracyclo[8.2.1.02,9.03,8]trideca-3,5,7,11-tetraene?
The IUPAC name of (1S,2S,9R,10R)-11,12-diiodotetracyclo[8.2.1.02,9.03,8]trideca-3,5,7,11-tetraene (CID 11407490) is (1S,2S,9R,10R)-11,12-diiodotetracyclo[8.2.1.02,9.03,8]trideca-3,5,7,11-tetraene.
What is the SMILES notation for (1S,2S,9R,10R)-11,12-diiodotetracyclo[8.2.1.02,9.03,8]trideca-3,5,7,11-tetraene?
The canonical SMILES for (1S,2S,9R,10R)-11,12-diiodotetracyclo[8.2.1.02,9.03,8]trideca-3,5,7,11-tetraene is IC1=C(I)[C@@H]2C[C@H]1[C@H]1c3ccccc3[C@H]12.
What is the InChIKey of (1S,2S,9R,10R)-11,12-diiodotetracyclo[8.2.1.02,9.03,8]trideca-3,5,7,11-tetraene?
The InChIKey is DAFYDCPIEUIACF-CKIJPRSSSA-N. The full InChI is InChI=1S/C13H10I2/c14-12-8-5-9(13(12)15)11-7-4-2-1-3-6(7)10(8)11/h1-4,8-11H,5H2/t8-,9+,10+,11-.
What are the key properties of (1S,2S,9R,10R)-11,12-diiodotetracyclo[8.2.1.02,9.03,8]trideca-3,5,7,11-tetraene?
(1S,2S,9R,10R)-11,12-diiodotetracyclo[8.2.1.02,9.03,8]trideca-3,5,7,11-tetraene has a molecular weight of 420.03 g/mol, XLogP of 4.60, 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)-11,12-diiodotetracyclo[8.2.1.02,9.03,8]trideca-3,5,7,11-tetraene is sourced from PubChem (CID 11407490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).