CID 59622029

C33H18ClIrN3-2 — CID 59622029

IUPAC—
SMILESClc1cc2cccnc2c2ncccc12.[Ir].[c-]1ccccc1-c1cc2c3c(cc[c-]c3n1)-c1ccccc1-2
InChIInChI=1S/C21H11N.C12H7ClN2.Ir/c1-2-7-14(8-3-1)20-13-18-16-10-5-4-9-15(16)17-11-6-12-19(22-20)21(17)18;13-10-7-8-3-1-5-14-11(8)12-9(10)4-2-6-15-12;/h1-7,9-11,13H;1-7H;/q-2;;
InChIKeyALHNHTIDLIJDLI-UHFFFAOYSA-N
MW684.20 g/mol
LogP8.58
Rot. Bonds1

About CID 59622029

CID 59622029 (PubChem CID 59622029) has the molecular formula C33H18ClIrN3-2 and a molecular weight of 684.20 g/mol.

Molecular Properties

Compound NameCID 59622029
PubChem CID59622029
Molecular FormulaC33H18ClIrN3-2
Molecular Weight684.20 g/mol
Exact Mass684.08
IUPAC Name—
SMILESClc1cc2cccnc2c2ncccc12.[Ir].[c-]1ccccc1-c1cc2c3c(cc[c-]c3n1)-c1ccccc1-2
InChIInChI=1S/C21H11N.C12H7ClN2.Ir/c1-2-7-14(8-3-1)20-13-18-16-10-5-4-9-15(16)17-11-6-12-19(22-20)21(17)18;13-10-7-8-3-1-5-14-11(8)12-9(10)4-2-6-15-12;/h1-7,9-11,13H;1-7H;/q-2;;
InChIKeyALHNHTIDLIJDLI-UHFFFAOYSA-N
XLogP8.58
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.20
LogP ≤ 58.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

CID 59621830
CID 59621830
iridium;3-phenyl-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;1-phenylisoquinoline
CID 59621766
iridium;10-phenyl-11-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2,4,6,8,10,12,14,16,18-decaene
CID 59622068
iridium;5-methyl-1,10-phenanthroline;6-phenyl-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene
CID 59621550
1-chloro-3-phenylisoquinoline;tungsten
CID 59216563
iridium;tris(2-phenylpyridine)
CID 23386734
2-(2,4-difluorobenzene-6-id-1-yl)pyridine;iridium;3-phenyl-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene
CID 59622169
iridium;9-[3-(3-phenanthren-9-ylphenyl)phenyl]phenanthrene;2-phenylpyridine
CID 161320383
naphtho[2,3-f][1,10]phenanthroline
CID 15381524
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
bis(chloroiridium(2+));tetrakis(2-phenylpyridine)
CID 54724512
2-[3-(5,8-dinaphthalen-1-ylnaphthalen-1-yl)benzene-6-id-1-yl]pyridine;2-[3-[3-(4,8-dinaphthalen-2-ylnaphthalen-1-yl)phenyl]benzene-6-id-1-yl]pyridine;2-[3-[3-(5,8-dinaphthalen-1-ylnaphthalen-1-yl)phenyl]benzene-6-id-1-yl]pyridine;tris(iridium);methane;bis(2-phenylpyridine)
CID 161222111

Frequently Asked Questions

What is the IUPAC name of CID 59622029?
The IUPAC name of CID 59622029 (CID 59622029) is not available.
What is the SMILES notation for CID 59622029?
The canonical SMILES for CID 59622029 is Clc1cc2cccnc2c2ncccc12.[Ir].[c-]1ccccc1-c1cc2c3c(cc[c-]c3n1)-c1ccccc1-2.
What is the InChIKey of CID 59622029?
The InChIKey is ALHNHTIDLIJDLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11N.C12H7ClN2.Ir/c1-2-7-14(8-3-1)20-13-18-16-10-5-4-9-15(16)17-11-6-12-19(22-20)21(17)18;13-10-7-8-3-1-5-14-11(8)12-9(10)4-2-6-15-12;/h1-7,9-11,13H;1-7H;/q-2;;.
What are the key properties of CID 59622029?
CID 59622029 has a molecular weight of 684.20 g/mol, XLogP of 8.58, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59622029 is sourced from PubChem (CID 59622029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).