iridium;6-(2,4,6-trimethylphenyl)-8-(1,2,5-trimethylpyrrol-3-yl)-11H-pyrazolo[1,5-f]phenanthridin-11-ide

C31H28IrN3- — CID 59359304

IUPACiridium;6-(2,4,6-trimethylphenyl)-8-(1,2,5-trimethylpyrrol-3-yl)-11H-pyrazolo[1,5-f]phenanthridin-11-ide
SMILESCc1cc(C)c(-c2ccc3c(c2)c2c(-c4cc(C)n(C)c4C)cc[c-]c2n2nccc32)c(C)c1.[Ir]
InChIInChI=1S/C31H28N3.Ir/c1-18-14-19(2)30(20(3)15-18)23-10-11-24-27(17-23)31-25(26-16-21(4)33(6)22(26)5)8-7-9-29(31)34-28(24)12-13-32-34;/h7-8,10-17H,1-6H3;/q-1;
InChIKeyCRIGGGZWLLAQHV-UHFFFAOYSA-N
MW634.80 g/mol
LogP7.65
Rot. Bonds2

About iridium;6-(2,4,6-trimethylphenyl)-8-(1,2,5-trimethylpyrrol-3-yl)-11H-pyrazolo[1,5-f]phenanthridin-11-ide

iridium;6-(2,4,6-trimethylphenyl)-8-(1,2,5-trimethylpyrrol-3-yl)-11H-pyrazolo[1,5-f]phenanthridin-11-ide (PubChem CID 59359304) has the molecular formula C31H28IrN3- and a molecular weight of 634.80 g/mol. Its IUPAC name is iridium;6-(2,4,6-trimethylphenyl)-8-(1,2,5-trimethylpyrrol-3-yl)-11H-pyrazolo[1,5-f]phenanthridin-11-ide.

Molecular Properties

Compound Nameiridium;6-(2,4,6-trimethylphenyl)-8-(1,2,5-trimethylpyrrol-3-yl)-11H-pyrazolo[1,5-f]phenanthridin-11-ide
PubChem CID59359304
Molecular FormulaC31H28IrN3-
Molecular Weight634.80 g/mol
Exact Mass635.19
IUPAC Nameiridium;6-(2,4,6-trimethylphenyl)-8-(1,2,5-trimethylpyrrol-3-yl)-11H-pyrazolo[1,5-f]phenanthridin-11-ide
SMILESCc1cc(C)c(-c2ccc3c(c2)c2c(-c4cc(C)n(C)c4C)cc[c-]c2n2nccc32)c(C)c1.[Ir]
InChIInChI=1S/C31H28N3.Ir/c1-18-14-19(2)30(20(3)15-18)23-10-11-24-27(17-23)31-25(26-16-21(4)33(6)22(26)5)8-7-9-29(31)34-28(24)12-13-32-34;/h7-8,10-17H,1-6H3;/q-1;
InChIKeyCRIGGGZWLLAQHV-UHFFFAOYSA-N
XLogP7.65
TPSA22.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.80
LogP ≤ 57.65
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

8-(2,4-dimethylphenyl)-6-(2,6-dimethylphenyl)-2-methyl-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium
CID 59358903
iridium;2,5,6-trimethyl-8-(2,4,6-trimethylphenyl)-11H-pyrazolo[1,5-f]phenanthridin-11-ide
CID 59359178
iridium;8-phenyl-11H-pyrazolo[1,5-f]phenanthridin-11-ide
CID 59359036
8,31-bis(2-methylphenyl)-14,25-bis(2,4,6-trimethylphenyl)nonacyclo[20.10.1.16,10.02,20.05,19.011,16.023,28.029,33.017,34]tetratriaconta-1(32),2(20),3,5(19),6,8,10(34),11(16),12,14,17,21,23(28),24,26,29(33),30-heptadecaene
CID 58401990
8,31-bis(2,3-dimethylphenyl)-14,25-bis(2,4,6-trimethylphenyl)nonacyclo[20.10.1.16,10.02,20.05,19.011,16.023,28.029,33.017,34]tetratriaconta-1(32),2(20),3,5(19),6,8,10(34),11(16),12,14,17,21,23(28),24,26,29(33),30-heptadecaene
CID 58402036
5-[4-[2,6-dimethyl-4-[8-(2,4,6-trimethylphenyl)pyrido[4,3-b]indol-5-yl]phenyl]-3,5-dimethylphenyl]-8-(2,4,6-trimethylphenyl)pyrido[4,3-b]indole
CID 59344138
9-(9-ethylcarbazol-3-yl)-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium
CID 59358758
6-(4-ethenylphenyl)-8-(2-methylphenyl)pyrazolo[1,5-f]phenanthridine
CID 59358270
8-chloro-5,9-dimethylbenzo[c][1,7]naphthyridin-6-one
CID 134324140
9-[2-[3-[2-(4,6-dimethylpyrazolo[1,5-f]phenanthridin-9-yl)ethynyl]phenyl]ethynyl]-4,6-dimethylpyrazolo[1,5-f]phenanthridine
CID 123817042
2-[27-quinolin-2-yl-7,21-bis(2,4,6-trimethylphenyl)-13-octacyclo[16.10.1.14,11.02,16.05,10.019,24.025,29.015,30]triaconta-1(28),2(16),3,5(10),6,8,11(30),12,14,17,19(24),20,22,25(29),26-pentadecaenyl]quinoline
CID 58569959
8-methyl-4,12-bis(2,4,6-trimethylphenyl)-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 59344164

Frequently Asked Questions

What is the IUPAC name of iridium;6-(2,4,6-trimethylphenyl)-8-(1,2,5-trimethylpyrrol-3-yl)-11H-pyrazolo[1,5-f]phenanthridin-11-ide?
The IUPAC name of iridium;6-(2,4,6-trimethylphenyl)-8-(1,2,5-trimethylpyrrol-3-yl)-11H-pyrazolo[1,5-f]phenanthridin-11-ide (CID 59359304) is iridium;6-(2,4,6-trimethylphenyl)-8-(1,2,5-trimethylpyrrol-3-yl)-11H-pyrazolo[1,5-f]phenanthridin-11-ide.
What is the SMILES notation for iridium;6-(2,4,6-trimethylphenyl)-8-(1,2,5-trimethylpyrrol-3-yl)-11H-pyrazolo[1,5-f]phenanthridin-11-ide?
The canonical SMILES for iridium;6-(2,4,6-trimethylphenyl)-8-(1,2,5-trimethylpyrrol-3-yl)-11H-pyrazolo[1,5-f]phenanthridin-11-ide is Cc1cc(C)c(-c2ccc3c(c2)c2c(-c4cc(C)n(C)c4C)cc[c-]c2n2nccc32)c(C)c1.[Ir].
What is the InChIKey of iridium;6-(2,4,6-trimethylphenyl)-8-(1,2,5-trimethylpyrrol-3-yl)-11H-pyrazolo[1,5-f]phenanthridin-11-ide?
The InChIKey is CRIGGGZWLLAQHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N3.Ir/c1-18-14-19(2)30(20(3)15-18)23-10-11-24-27(17-23)31-25(26-16-21(4)33(6)22(26)5)8-7-9-29(31)34-28(24)12-13-32-34;/h7-8,10-17H,1-6H3;/q-1;.
What are the key properties of iridium;6-(2,4,6-trimethylphenyl)-8-(1,2,5-trimethylpyrrol-3-yl)-11H-pyrazolo[1,5-f]phenanthridin-11-ide?
iridium;6-(2,4,6-trimethylphenyl)-8-(1,2,5-trimethylpyrrol-3-yl)-11H-pyrazolo[1,5-f]phenanthridin-11-ide has a molecular weight of 634.80 g/mol, XLogP of 7.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;6-(2,4,6-trimethylphenyl)-8-(1,2,5-trimethylpyrrol-3-yl)-11H-pyrazolo[1,5-f]phenanthridin-11-ide is sourced from PubChem (CID 59359304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).