5-iodo-3,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),3,7,9,11,14,16-octaene

C15H10IN3 — CID 174332589

IUPAC5-iodo-3,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),3,7,9,11,14,16-octaene
SMILESIn1nnc2c1-c1ccccc1Cc1ccccc1-2
InChIInChI=1S/C15H10IN3/c16-19-15-13-8-4-2-6-11(13)9-10-5-1-3-7-12(10)14(15)17-18-19/h1-8H,9H2
InChIKeyLCZMSIQGYLLBNM-UHFFFAOYSA-N
MW359.17 g/mol
LogP3.71
Rot. Bonds

About 5-iodo-3,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),3,7,9,11,14,16-octaene

5-iodo-3,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),3,7,9,11,14,16-octaene (PubChem CID 174332589) has the molecular formula C15H10IN3 and a molecular weight of 359.17 g/mol. Its IUPAC name is 5-iodo-3,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),3,7,9,11,14,16-octaene.

Molecular Properties

Compound Name5-iodo-3,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),3,7,9,11,14,16-octaene
PubChem CID174332589
Molecular FormulaC15H10IN3
Molecular Weight359.17 g/mol
Exact Mass358.99
IUPAC Name5-iodo-3,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),3,7,9,11,14,16-octaene
SMILESIn1nnc2c1-c1ccccc1Cc1ccccc1-2
InChIInChI=1S/C15H10IN3/c16-19-15-13-8-4-2-6-11(13)9-10-5-1-3-7-12(10)14(15)17-18-19/h1-8H,9H2
InChIKeyLCZMSIQGYLLBNM-UHFFFAOYSA-N
XLogP3.71
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.17
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-iodo-3,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),3,7,9,11,14,16-octaene with MolForge

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Related Compounds

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9H-fluorene;trihydrofluoride
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chromium;9H-fluorene
CID 161167703
5H-indeno[1,2-d]triazine
CID 140752161
1-phenyl-5H-triazolo[5,1-a]isoindole
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azane;9H-fluorene;hydrobromide
CID 174352852
ethene;9H-fluorene
CID 159544077
9H-fluorene;sulfane;hydrate
CID 159057499
13-fluoro-5-methyl-3,4,5,13-tetrazatetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),3,7,9,11,15,17-octaene
CID 129301875
3,13-dimethyl-3,4,5-triaza-13-boratetracyclo[13.4.0.02,6.07,12]nonadeca-1(19),2(6),4,7,9,11,15,17-octaene
CID 174019778

Frequently Asked Questions

What is the IUPAC name of 5-iodo-3,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),3,7,9,11,14,16-octaene?
The IUPAC name of 5-iodo-3,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),3,7,9,11,14,16-octaene (CID 174332589) is 5-iodo-3,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),3,7,9,11,14,16-octaene.
What is the SMILES notation for 5-iodo-3,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),3,7,9,11,14,16-octaene?
The canonical SMILES for 5-iodo-3,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),3,7,9,11,14,16-octaene is In1nnc2c1-c1ccccc1Cc1ccccc1-2.
What is the InChIKey of 5-iodo-3,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),3,7,9,11,14,16-octaene?
The InChIKey is LCZMSIQGYLLBNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10IN3/c16-19-15-13-8-4-2-6-11(13)9-10-5-1-3-7-12(10)14(15)17-18-19/h1-8H,9H2.
What are the key properties of 5-iodo-3,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),3,7,9,11,14,16-octaene?
5-iodo-3,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),3,7,9,11,14,16-octaene has a molecular weight of 359.17 g/mol, XLogP of 3.71, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-3,4,5-triazatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),2(6),3,7,9,11,14,16-octaene is sourced from PubChem (CID 174332589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).