9-(2,6-dimethylphenyl)-2-(3,5-dimethylpyrazol-1-yl)-7-methyl-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium

C29H25IrN4- — CID 59358812

IUPAC9-(2,6-dimethylphenyl)-2-(3,5-dimethylpyrazol-1-yl)-7-methyl-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium
SMILESCc1ccc2c(c1)c1c(-c3c(C)cccc3C)cc[c-]c1c1nc(-n3nc(C)cc3C)cn21.[Ir]
InChIInChI=1S/C29H25N4.Ir/c1-17-12-13-25-24(14-17)28-22(27-18(2)8-6-9-19(27)3)10-7-11-23(28)29-30-26(16-32(25)29)33-21(5)15-20(4)31-33;/h6-10,12-16H,1-5H3;/q-1;
InChIKeyFIMBMGWEOOYROW-UHFFFAOYSA-N
MW621.76 g/mol
LogP6.83
Rot. Bonds2

About 9-(2,6-dimethylphenyl)-2-(3,5-dimethylpyrazol-1-yl)-7-methyl-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium

9-(2,6-dimethylphenyl)-2-(3,5-dimethylpyrazol-1-yl)-7-methyl-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium (PubChem CID 59358812) has the molecular formula C29H25IrN4- and a molecular weight of 621.76 g/mol. Its IUPAC name is 9-(2,6-dimethylphenyl)-2-(3,5-dimethylpyrazol-1-yl)-7-methyl-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium.

Molecular Properties

Compound Name9-(2,6-dimethylphenyl)-2-(3,5-dimethylpyrazol-1-yl)-7-methyl-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium
PubChem CID59358812
Molecular FormulaC29H25IrN4-
Molecular Weight621.76 g/mol
Exact Mass622.17
IUPAC Name9-(2,6-dimethylphenyl)-2-(3,5-dimethylpyrazol-1-yl)-7-methyl-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium
SMILESCc1ccc2c(c1)c1c(-c3c(C)cccc3C)cc[c-]c1c1nc(-n3nc(C)cc3C)cn21.[Ir]
InChIInChI=1S/C29H25N4.Ir/c1-17-12-13-25-24(14-17)28-22(27-18(2)8-6-9-19(27)3)10-7-11-23(28)29-30-26(16-32(25)29)33-21(5)15-20(4)31-33;/h6-10,12-16H,1-5H3;/q-1;
InChIKeyFIMBMGWEOOYROW-UHFFFAOYSA-N
XLogP6.83
TPSA35.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.76
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

7,9-bis(2,6-dimethylphenyl)-2,5-dimethyl-12H-imidazo[1,2-f]phenanthridin-12-ide;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 59358587
8-(2,4-dimethylphenyl)-6-(2,6-dimethylphenyl)-2-methyl-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium
CID 59358903
(Z)-4-hydroxypent-3-en-2-one;iridium;5-methyl-9-(2,4,6-trimethylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide
CID 59358822
3-(2,6-dimethylphenyl)-2-[2-[3-(2,6-dimethylphenyl)-7-methyl-12H-imidazo[1,2-f]phenanthridin-12-id-2-yl]ethyl]-7-methyl-12H-imidazo[1,2-f]phenanthridin-12-ide;platinum(2+)
CID 58202889
iridium;2,5,6-trimethyl-8-(2,4,6-trimethylphenyl)-11H-pyrazolo[1,5-f]phenanthridin-11-ide
CID 59359178
7-(2,6-dimethylphenyl)-2-methyl-4H-phenanthro[9,10-d][1,3]thiazol-4-ide;iridium
CID 59358927
2-(3,5-dimethylpyrazol-1-yl)-8-methylquinoline
CID 122647894
CID 58162444
CID 58162444
2-chloro-6-(3,5-dimethylpyrazol-1-yl)-4-methylpyridine
CID 139300479
iridium;7-methyl-3-(2,4,6-trimethylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide
CID 58943914
11,14-bis(3,5-dimethylpyrazol-1-yl)-2,8-dimethyl-12,13-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5(16),6,8,10(15),11,13-octaene
CID 42639038
5-(2,6-dimethylphenyl)-10H-benzo[h]quinolin-10-ide;iridium
CID 140719040

Frequently Asked Questions

What is the IUPAC name of 9-(2,6-dimethylphenyl)-2-(3,5-dimethylpyrazol-1-yl)-7-methyl-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium?
The IUPAC name of 9-(2,6-dimethylphenyl)-2-(3,5-dimethylpyrazol-1-yl)-7-methyl-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium (CID 59358812) is 9-(2,6-dimethylphenyl)-2-(3,5-dimethylpyrazol-1-yl)-7-methyl-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium.
What is the SMILES notation for 9-(2,6-dimethylphenyl)-2-(3,5-dimethylpyrazol-1-yl)-7-methyl-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium?
The canonical SMILES for 9-(2,6-dimethylphenyl)-2-(3,5-dimethylpyrazol-1-yl)-7-methyl-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium is Cc1ccc2c(c1)c1c(-c3c(C)cccc3C)cc[c-]c1c1nc(-n3nc(C)cc3C)cn21.[Ir].
What is the InChIKey of 9-(2,6-dimethylphenyl)-2-(3,5-dimethylpyrazol-1-yl)-7-methyl-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium?
The InChIKey is FIMBMGWEOOYROW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N4.Ir/c1-17-12-13-25-24(14-17)28-22(27-18(2)8-6-9-19(27)3)10-7-11-23(28)29-30-26(16-32(25)29)33-21(5)15-20(4)31-33;/h6-10,12-16H,1-5H3;/q-1;.
What are the key properties of 9-(2,6-dimethylphenyl)-2-(3,5-dimethylpyrazol-1-yl)-7-methyl-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium?
9-(2,6-dimethylphenyl)-2-(3,5-dimethylpyrazol-1-yl)-7-methyl-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium has a molecular weight of 621.76 g/mol, XLogP of 6.83, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,6-dimethylphenyl)-2-(3,5-dimethylpyrazol-1-yl)-7-methyl-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium is sourced from PubChem (CID 59358812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).