15-bromo-5-iodo-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene

C12H7BrIN5 — CID 45486869

IUPAC15-bromo-5-iodo-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene
SMILESBrc1ccc2c(c1)-c1nncn1Cc1c(I)ncn1-2
InChIInChI=1S/C12H7BrIN5/c13-7-1-2-9-8(3-7)12-17-16-6-18(12)4-10-11(14)15-5-19(9)10/h1-3,5-6H,4H2
InChIKeyLTEBSFSMLJAUDM-UHFFFAOYSA-N
MW428.03 g/mol
LogP2.86
Rot. Bonds

About 15-bromo-5-iodo-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene

15-bromo-5-iodo-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene (PubChem CID 45486869) has the molecular formula C12H7BrIN5 and a molecular weight of 428.03 g/mol. Its IUPAC name is 15-bromo-5-iodo-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene.

Molecular Properties

Compound Name15-bromo-5-iodo-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene
PubChem CID45486869
Molecular FormulaC12H7BrIN5
Molecular Weight428.03 g/mol
Exact Mass426.89
IUPAC Name15-bromo-5-iodo-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene
SMILESBrc1ccc2c(c1)-c1nncn1Cc1c(I)ncn1-2
InChIInChI=1S/C12H7BrIN5/c13-7-1-2-9-8(3-7)12-17-16-6-18(12)4-10-11(14)15-5-19(9)10/h1-3,5-6H,4H2
InChIKeyLTEBSFSMLJAUDM-UHFFFAOYSA-N
XLogP2.86
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.03
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 15-bromo-5-iodo-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene with MolForge

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Related Compounds

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3-bromo-10-(difluoromethyl)-9H-benzo[f]imidazo[1,5-a][1,2,4]triazolo[1,5-d][1,4]diazepine
CID 11624499
10-chloro-9H-benzo[f]imidazo[1,5-a][1,2,4]triazolo[1,5-d][1,4]diazepine
CID 11557938
5-Chloro-15-fluoro-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene
CID 11630477
14-Fluoro-5-methyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene
CID 11715816
5-[(15-Bromo-5-methyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaen-10-yl)methyl]-3-methyl-1,2,4-oxadiazole
CID 16117222
5-Ethyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(17),3,5,9,11,13,15-heptaene
CID 44626290
10-methyl-9H-benzo[f]imidazo[1,5-a][1,2,4]triazolo[1,5-d][1,4]diazepine
CID 11514205
15-Bromo-5-chloro-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene
CID 11522889
15-Iodo-5-methyl-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene
CID 11523399
15-Fluoro-5-(2-phenylethynyl)-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene
CID 11537426
5-(1,1-Difluoropropyl)-15-fluoro-2,4,8,9,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene
CID 11587778

Frequently Asked Questions

What is the IUPAC name of 15-bromo-5-iodo-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene?
The IUPAC name of 15-bromo-5-iodo-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene (CID 45486869) is 15-bromo-5-iodo-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene.
What is the SMILES notation for 15-bromo-5-iodo-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene?
The canonical SMILES for 15-bromo-5-iodo-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene is Brc1ccc2c(c1)-c1nncn1Cc1c(I)ncn1-2.
What is the InChIKey of 15-bromo-5-iodo-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene?
The InChIKey is LTEBSFSMLJAUDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrIN5/c13-7-1-2-9-8(3-7)12-17-16-6-18(12)4-10-11(14)15-5-19(9)10/h1-3,5-6H,4H2.
What are the key properties of 15-bromo-5-iodo-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene?
15-bromo-5-iodo-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene has a molecular weight of 428.03 g/mol, XLogP of 2.86, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 15-bromo-5-iodo-2,4,8,10,11-pentazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,9,11,14,16-heptaene is sourced from PubChem (CID 45486869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).