iridium(3+);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;1-phenyl-3-[(9R)-9-pyridin-2-yl-1H-fluoren-1-id-9-yl]isoquinoline

C41H27IrN6 — CID 170514254

IUPACiridium(3+);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;1-phenyl-3-[(9R)-9-pyridin-2-yl-1H-fluoren-1-id-9-yl]isoquinoline
SMILESCc1n[n-]c(-c2ccccn2)n1.[Ir+3].[c-]1ccccc1-c1nc([C@]2(c3ccccn3)c3[c-]cccc3-c3ccccc32)cc2ccccc12
InChIInChI=1S/C33H20N2.C8H7N4.Ir/c1-2-12-23(13-3-1)32-25-15-5-4-14-24(25)22-31(35-32)33(30-20-10-11-21-34-30)28-18-8-6-16-26(28)27-17-7-9-19-29(27)33;1-6-10-8(12-11-6)7-4-2-3-5-9-7;/h1-12,14-18,20-22H;2-5H,1H3;/q-2;-1;+3/t33-;;/m0../s1
InChIKeyVNWRJKBITBKFSN-NYPSMHOZSA-N
MW795.93 g/mol
LogP8.06
Rot. Bonds4

About iridium(3+);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;1-phenyl-3-[(9R)-9-pyridin-2-yl-1H-fluoren-1-id-9-yl]isoquinoline

iridium(3+);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;1-phenyl-3-[(9R)-9-pyridin-2-yl-1H-fluoren-1-id-9-yl]isoquinoline (PubChem CID 170514254) has the molecular formula C41H27IrN6 and a molecular weight of 795.93 g/mol. Its IUPAC name is iridium(3+);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;1-phenyl-3-[(9R)-9-pyridin-2-yl-1H-fluoren-1-id-9-yl]isoquinoline.

Molecular Properties

Compound Nameiridium(3+);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;1-phenyl-3-[(9R)-9-pyridin-2-yl-1H-fluoren-1-id-9-yl]isoquinoline
PubChem CID170514254
Molecular FormulaC41H27IrN6
Molecular Weight795.93 g/mol
Exact Mass796.19
IUPAC Nameiridium(3+);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;1-phenyl-3-[(9R)-9-pyridin-2-yl-1H-fluoren-1-id-9-yl]isoquinoline
SMILESCc1n[n-]c(-c2ccccn2)n1.[Ir+3].[c-]1ccccc1-c1nc([C@]2(c3ccccn3)c3[c-]cccc3-c3ccccc32)cc2ccccc12
InChIInChI=1S/C33H20N2.C8H7N4.Ir/c1-2-12-23(13-3-1)32-25-15-5-4-14-24(25)22-31(35-32)33(30-20-10-11-21-34-30)28-18-8-6-16-26(28)27-17-7-9-19-29(27)33;1-6-10-8(12-11-6)7-4-2-3-5-9-7;/h1-12,14-18,20-22H;2-5H,1H3;/q-2;-1;+3/t33-;;/m0../s1
InChIKeyVNWRJKBITBKFSN-NYPSMHOZSA-N
XLogP8.06
TPSA78.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500795.93
LogP ≤ 58.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[10,10-dimethyl-9-(1-phenylisoquinolin-3-yl)anthracen-9-yl]-1-phenylisoquinoline;platinum(2+)
CID 140824228
iridium;3-[(9S)-9-(3-methyl-2H-imidazol-2-id-1-yl)-1H-fluoren-1-id-9-yl]-1-phenylisoquinoline;1-phenylisoquinoline
CID 170514294
iridium;2-(phenyliminomethyl)phenol;2-phenyl-6-[(9R)-9-pyridin-2-yl-1H-fluoren-1-id-9-yl]pyridine
CID 170514343
iridium(3+);methyl-bis(phenoxy)phosphanium;2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;triphenylphosphanium
CID 58402218
iridium(3+);1-phenylisoquinoline;bis(2-phenylpyridine)
CID 140815692
dimethyl(phenyl)phosphanium;iridium(3+);methyl-bis(phenoxy)phosphanium;2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine
CID 58402228
CID 160900538
CID 160900538
iridium;pentane-2,4-diol;2-[(9R)-9-phenyl-1H-fluoren-1-id-9-yl]-6-pyridin-2-ylpyridine
CID 170514414
palladium(2+);1-phenyl-3-[2-(2-pyridin-2-ylethenyl)phenyl]isoquinoline
CID 58251438
iridium;9-[3-(3-phenanthren-9-ylphenyl)phenyl]phenanthrene;2-phenylpyridine
CID 161320383
carbanide;bis(iridium);bis(2-phenylpyridine);2,7,9,9-tetramethylfluorene
CID 162045082
1-[2-(3H-dibenzofuran-3-id-4-yl)propan-2-yl]-3-phenylisoquinoline;2-(2,4-dimethyl-5-pyridin-2-ylbenzene-6-id-1-yl)pyridine;tris(iridium(3+));2-methyl-8-[2-(3-phenylisoquinolin-1-yl)propan-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;1-phenyl-3-(9-phenylfluoren-9-yl)isoquinoline;2-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine;2-(2-pyridin-2-yl-3H-dibenzofuran-3-id-4-yl)pyridine
CID 159963393

Frequently Asked Questions

What is the IUPAC name of iridium(3+);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;1-phenyl-3-[(9R)-9-pyridin-2-yl-1H-fluoren-1-id-9-yl]isoquinoline?
The IUPAC name of iridium(3+);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;1-phenyl-3-[(9R)-9-pyridin-2-yl-1H-fluoren-1-id-9-yl]isoquinoline (CID 170514254) is iridium(3+);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;1-phenyl-3-[(9R)-9-pyridin-2-yl-1H-fluoren-1-id-9-yl]isoquinoline.
What is the SMILES notation for iridium(3+);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;1-phenyl-3-[(9R)-9-pyridin-2-yl-1H-fluoren-1-id-9-yl]isoquinoline?
The canonical SMILES for iridium(3+);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;1-phenyl-3-[(9R)-9-pyridin-2-yl-1H-fluoren-1-id-9-yl]isoquinoline is Cc1n[n-]c(-c2ccccn2)n1.[Ir+3].[c-]1ccccc1-c1nc([C@]2(c3ccccn3)c3[c-]cccc3-c3ccccc32)cc2ccccc12.
What is the InChIKey of iridium(3+);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;1-phenyl-3-[(9R)-9-pyridin-2-yl-1H-fluoren-1-id-9-yl]isoquinoline?
The InChIKey is VNWRJKBITBKFSN-NYPSMHOZSA-N. The full InChI is InChI=1S/C33H20N2.C8H7N4.Ir/c1-2-12-23(13-3-1)32-25-15-5-4-14-24(25)22-31(35-32)33(30-20-10-11-21-34-30)28-18-8-6-16-26(28)27-17-7-9-19-29(27)33;1-6-10-8(12-11-6)7-4-2-3-5-9-7;/h1-12,14-18,20-22H;2-5H,1H3;/q-2;-1;+3/t33-;;/m0../s1.
What are the key properties of iridium(3+);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;1-phenyl-3-[(9R)-9-pyridin-2-yl-1H-fluoren-1-id-9-yl]isoquinoline?
iridium(3+);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;1-phenyl-3-[(9R)-9-pyridin-2-yl-1H-fluoren-1-id-9-yl]isoquinoline has a molecular weight of 795.93 g/mol, XLogP of 8.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for iridium(3+);2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;1-phenyl-3-[(9R)-9-pyridin-2-yl-1H-fluoren-1-id-9-yl]isoquinoline is sourced from PubChem (CID 170514254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).