5-(3-bromobenzene-6-id-1-yl)-4-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene;iridium

C16H13BrIrN- — CID 140676982

IUPAC5-(3-bromobenzene-6-id-1-yl)-4-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene;iridium
SMILESBrc1cc[c-]c(-c2cc3c(cn2)C2CCC3C2)c1.[Ir]
InChIInChI=1S/C16H13BrN.Ir/c17-13-3-1-2-12(7-13)16-8-14-10-4-5-11(6-10)15(14)9-18-16;/h1,3,7-11H,4-6H2;/q-1;
InChIKeyGPNLJSYYDBFJIG-UHFFFAOYSA-N
MW491.41 g/mol
LogP4.67
Rot. Bonds1

About 5-(3-bromobenzene-6-id-1-yl)-4-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene;iridium

5-(3-bromobenzene-6-id-1-yl)-4-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene;iridium (PubChem CID 140676982) has the molecular formula C16H13BrIrN- and a molecular weight of 491.41 g/mol. Its IUPAC name is 5-(3-bromobenzene-6-id-1-yl)-4-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene;iridium.

Molecular Properties

Compound Name5-(3-bromobenzene-6-id-1-yl)-4-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene;iridium
PubChem CID140676982
Molecular FormulaC16H13BrIrN-
Molecular Weight491.41 g/mol
Exact Mass490.99
IUPAC Name5-(3-bromobenzene-6-id-1-yl)-4-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene;iridium
SMILESBrc1cc[c-]c(-c2cc3c(cn2)C2CCC3C2)c1.[Ir]
InChIInChI=1S/C16H13BrN.Ir/c17-13-3-1-2-12(7-13)16-8-14-10-4-5-11(6-10)15(14)9-18-16;/h1,3,7-11H,4-6H2;/q-1;
InChIKeyGPNLJSYYDBFJIG-UHFFFAOYSA-N
XLogP4.67
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.41
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-(4-tricyclo[6.2.1.02,7]undeca-2(7),3,5-trienyl)-4-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 90076820
4-bromotricyclo[6.2.1.02,7]undeca-2(7),3,5-triene;methane
CID 159281045
CID 59340216
CID 59340216
5-dibenzofuran-2-yl-4-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 90076974
(4-cyclopentyl-6-phenyl-3-pyridinyl)-trimethylsilane;iridium
CID 140739402
10,10-dimethyl-5-phenyl-4-azatricyclo[7.1.1.02,7]undeca-2,4,6-triene;iridium
CID 21044157
2-(3-bromobenzene-6-id-1-yl)-5-[2-[3-[2-[6-(3-bromobenzene-6-id-1-yl)-4-phenyl-3-pyridinyl]-4-tert-butylphenyl]-5-[2-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]phenyl]cyclohexyl]-5-tert-butylphenyl]-4-phenylpyridine;iridium(3+)
CID 153439088
2-(3-bromobenzene-6-id-1-yl)-4-(2-methoxyethoxy)pyridine;rhodium
CID 58720851
2-(3-bromobenzene-6-id-1-yl)-4-methylpyridine;iridium(3+);1-methyl-3-phenylbenzene-4-ide
CID 162483813
N,N-bis(4-bromophenyl)tricyclo[6.2.1.02,7]undeca-2(7),3,5-trien-4-amine
CID 142500167
CID 158250708
CID 158250708
4-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-3,5-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene;iridium
CID 140826387

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromobenzene-6-id-1-yl)-4-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene;iridium?
The IUPAC name of 5-(3-bromobenzene-6-id-1-yl)-4-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene;iridium (CID 140676982) is 5-(3-bromobenzene-6-id-1-yl)-4-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene;iridium.
What is the SMILES notation for 5-(3-bromobenzene-6-id-1-yl)-4-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene;iridium?
The canonical SMILES for 5-(3-bromobenzene-6-id-1-yl)-4-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene;iridium is Brc1cc[c-]c(-c2cc3c(cn2)C2CCC3C2)c1.[Ir].
What is the InChIKey of 5-(3-bromobenzene-6-id-1-yl)-4-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene;iridium?
The InChIKey is GPNLJSYYDBFJIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN.Ir/c17-13-3-1-2-12(7-13)16-8-14-10-4-5-11(6-10)15(14)9-18-16;/h1,3,7-11H,4-6H2;/q-1;.
What are the key properties of 5-(3-bromobenzene-6-id-1-yl)-4-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene;iridium?
5-(3-bromobenzene-6-id-1-yl)-4-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene;iridium has a molecular weight of 491.41 g/mol, XLogP of 4.67, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromobenzene-6-id-1-yl)-4-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene;iridium is sourced from PubChem (CID 140676982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).