iridium;3-(3-methylbenzene-6-id-1-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;2-pyridin-2-ylpyridine

C32H22IrN3- — CID 59621959

IUPACiridium;3-(3-methylbenzene-6-id-1-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;2-pyridin-2-ylpyridine
SMILESCc1cc[c-]c(-c2cc3c4c(cccc4n2)-c2ccccc2-3)c1.[Ir].c1ccc(-c2ccccn2)nc1
InChIInChI=1S/C22H14N.C10H8N2.Ir/c1-14-6-4-7-15(12-14)21-13-19-17-9-3-2-8-16(17)18-10-5-11-20(23-21)22(18)19;1-3-7-11-9(5-1)10-6-2-4-8-12-10;/h2-6,8-13H,1H3;1-8H;/q-1;;
InChIKeyMHTFNAIPBWKEQV-UHFFFAOYSA-N
MW640.77 g/mol
LogP7.80
Rot. Bonds2

About iridium;3-(3-methylbenzene-6-id-1-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;2-pyridin-2-ylpyridine

iridium;3-(3-methylbenzene-6-id-1-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;2-pyridin-2-ylpyridine (PubChem CID 59621959) has the molecular formula C32H22IrN3- and a molecular weight of 640.77 g/mol. Its IUPAC name is iridium;3-(3-methylbenzene-6-id-1-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;2-pyridin-2-ylpyridine.

Molecular Properties

Compound Nameiridium;3-(3-methylbenzene-6-id-1-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;2-pyridin-2-ylpyridine
PubChem CID59621959
Molecular FormulaC32H22IrN3-
Molecular Weight640.77 g/mol
Exact Mass641.14
IUPAC Nameiridium;3-(3-methylbenzene-6-id-1-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;2-pyridin-2-ylpyridine
SMILESCc1cc[c-]c(-c2cc3c4c(cccc4n2)-c2ccccc2-3)c1.[Ir].c1ccc(-c2ccccn2)nc1
InChIInChI=1S/C22H14N.C10H8N2.Ir/c1-14-6-4-7-15(12-14)21-13-19-17-9-3-2-8-16(17)18-10-5-11-20(23-21)22(18)19;1-3-7-11-9(5-1)10-6-2-4-8-12-10;/h2-6,8-13H,1H3;1-8H;/q-1;;
InChIKeyMHTFNAIPBWKEQV-UHFFFAOYSA-N
XLogP7.80
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.77
LogP ≤ 57.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze iridium;3-(3-methylbenzene-6-id-1-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;2-pyridin-2-ylpyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of iridium;3-(3-methylbenzene-6-id-1-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;2-pyridin-2-ylpyridine?
The IUPAC name of iridium;3-(3-methylbenzene-6-id-1-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;2-pyridin-2-ylpyridine (CID 59621959) is iridium;3-(3-methylbenzene-6-id-1-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;2-pyridin-2-ylpyridine.
What is the SMILES notation for iridium;3-(3-methylbenzene-6-id-1-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;2-pyridin-2-ylpyridine?
The canonical SMILES for iridium;3-(3-methylbenzene-6-id-1-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;2-pyridin-2-ylpyridine is Cc1cc[c-]c(-c2cc3c4c(cccc4n2)-c2ccccc2-3)c1.[Ir].c1ccc(-c2ccccn2)nc1.
What is the InChIKey of iridium;3-(3-methylbenzene-6-id-1-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;2-pyridin-2-ylpyridine?
The InChIKey is MHTFNAIPBWKEQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14N.C10H8N2.Ir/c1-14-6-4-7-15(12-14)21-13-19-17-9-3-2-8-16(17)18-10-5-11-20(23-21)22(18)19;1-3-7-11-9(5-1)10-6-2-4-8-12-10;/h2-6,8-13H,1H3;1-8H;/q-1;;.
What are the key properties of iridium;3-(3-methylbenzene-6-id-1-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;2-pyridin-2-ylpyridine?
iridium;3-(3-methylbenzene-6-id-1-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;2-pyridin-2-ylpyridine has a molecular weight of 640.77 g/mol, XLogP of 7.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;3-(3-methylbenzene-6-id-1-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;2-pyridin-2-ylpyridine is sourced from PubChem (CID 59621959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).