5-iodo-2,5,9,13,13-pentamethyl-9-azatricyclo[8.5.0.02,8]pentadeca-1(10),3,6,11,14-pentaene

C19H24IN — CID 155029361

IUPAC5-iodo-2,5,9,13,13-pentamethyl-9-azatricyclo[8.5.0.02,8]pentadeca-1(10),3,6,11,14-pentaene
SMILESCN1C2=C(C=CC(C)(C)C=C2)C2(C)C=CC(C)(I)C=CC12
InChIInChI=1S/C19H24IN/c1-17(2)9-6-14-15(7-10-17)21(5)16-8-11-18(3,20)12-13-19(14,16)4/h6-13,16H,1-5H3
InChIKeyUJGCJWCZNHKNHR-UHFFFAOYSA-N
MW393.31 g/mol
LogP5.03
Rot. Bonds

About 5-iodo-2,5,9,13,13-pentamethyl-9-azatricyclo[8.5.0.02,8]pentadeca-1(10),3,6,11,14-pentaene

5-iodo-2,5,9,13,13-pentamethyl-9-azatricyclo[8.5.0.02,8]pentadeca-1(10),3,6,11,14-pentaene (PubChem CID 155029361) has the molecular formula C19H24IN and a molecular weight of 393.31 g/mol. Its IUPAC name is 5-iodo-2,5,9,13,13-pentamethyl-9-azatricyclo[8.5.0.02,8]pentadeca-1(10),3,6,11,14-pentaene.

Molecular Properties

Compound Name5-iodo-2,5,9,13,13-pentamethyl-9-azatricyclo[8.5.0.02,8]pentadeca-1(10),3,6,11,14-pentaene
PubChem CID155029361
Molecular FormulaC19H24IN
Molecular Weight393.31 g/mol
Exact Mass393.10
IUPAC Name5-iodo-2,5,9,13,13-pentamethyl-9-azatricyclo[8.5.0.02,8]pentadeca-1(10),3,6,11,14-pentaene
SMILESCN1C2=C(C=CC(C)(C)C=C2)C2(C)C=CC(C)(I)C=CC12
InChIInChI=1S/C19H24IN/c1-17(2)9-6-14-15(7-10-17)21(5)16-8-11-18(3,20)12-13-19(14,16)4/h6-13,16H,1-5H3
InChIKeyUJGCJWCZNHKNHR-UHFFFAOYSA-N
XLogP5.03
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.31
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-iodo-2,5,9,13,13-pentamethyl-9-azatricyclo[8.5.0.02,8]pentadeca-1(10),3,6,11,14-pentaene?
The IUPAC name of 5-iodo-2,5,9,13,13-pentamethyl-9-azatricyclo[8.5.0.02,8]pentadeca-1(10),3,6,11,14-pentaene (CID 155029361) is 5-iodo-2,5,9,13,13-pentamethyl-9-azatricyclo[8.5.0.02,8]pentadeca-1(10),3,6,11,14-pentaene.
What is the SMILES notation for 5-iodo-2,5,9,13,13-pentamethyl-9-azatricyclo[8.5.0.02,8]pentadeca-1(10),3,6,11,14-pentaene?
The canonical SMILES for 5-iodo-2,5,9,13,13-pentamethyl-9-azatricyclo[8.5.0.02,8]pentadeca-1(10),3,6,11,14-pentaene is CN1C2=C(C=CC(C)(C)C=C2)C2(C)C=CC(C)(I)C=CC12.
What is the InChIKey of 5-iodo-2,5,9,13,13-pentamethyl-9-azatricyclo[8.5.0.02,8]pentadeca-1(10),3,6,11,14-pentaene?
The InChIKey is UJGCJWCZNHKNHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24IN/c1-17(2)9-6-14-15(7-10-17)21(5)16-8-11-18(3,20)12-13-19(14,16)4/h6-13,16H,1-5H3.
What are the key properties of 5-iodo-2,5,9,13,13-pentamethyl-9-azatricyclo[8.5.0.02,8]pentadeca-1(10),3,6,11,14-pentaene?
5-iodo-2,5,9,13,13-pentamethyl-9-azatricyclo[8.5.0.02,8]pentadeca-1(10),3,6,11,14-pentaene has a molecular weight of 393.31 g/mol, XLogP of 5.03, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2,5,9,13,13-pentamethyl-9-azatricyclo[8.5.0.02,8]pentadeca-1(10),3,6,11,14-pentaene is sourced from PubChem (CID 155029361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).