9-(5-carbazol-9-ylthiophen-2-yl)-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium

C31H18IrN3S- — CID 59359349

IUPAC9-(5-carbazol-9-ylthiophen-2-yl)-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium
SMILES[Ir].[c-]1cc(-c2ccc(-n3c4ccccc4c4ccccc43)s2)cc2c3ccccc3c3ccnn3c12
InChIInChI=1S/C31H18N3S.Ir/c1-2-8-22-21(7-1)25-19-20(13-14-28(25)34-29(22)17-18-32-34)30-15-16-31(35-30)33-26-11-5-3-9-23(26)24-10-4-6-12-27(24)33;/h1-13,15-19H;/q-1;
InChIKeyZTIUYAKKRGEQSN-UHFFFAOYSA-N
MW656.79 g/mol
LogP8.26
Rot. Bonds2

About 9-(5-carbazol-9-ylthiophen-2-yl)-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium

9-(5-carbazol-9-ylthiophen-2-yl)-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium (PubChem CID 59359349) has the molecular formula C31H18IrN3S- and a molecular weight of 656.79 g/mol. Its IUPAC name is 9-(5-carbazol-9-ylthiophen-2-yl)-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium.

Molecular Properties

Compound Name9-(5-carbazol-9-ylthiophen-2-yl)-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium
PubChem CID59359349
Molecular FormulaC31H18IrN3S-
Molecular Weight656.79 g/mol
Exact Mass657.09
IUPAC Name9-(5-carbazol-9-ylthiophen-2-yl)-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium
SMILES[Ir].[c-]1cc(-c2ccc(-n3c4ccccc4c4ccccc43)s2)cc2c3ccccc3c3ccnn3c12
InChIInChI=1S/C31H18N3S.Ir/c1-2-8-22-21(7-1)25-19-20(13-14-28(25)34-29(22)17-18-32-34)30-15-16-31(35-30)33-26-11-5-3-9-23(26)24-10-4-6-12-27(24)33;/h1-13,15-19H;/q-1;
InChIKeyZTIUYAKKRGEQSN-UHFFFAOYSA-N
XLogP8.26
TPSA22.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.79
LogP ≤ 58.26
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

4-(1-Thiophen-2-ylpyrazol-4-yl)quinoline
CID 70681380
2-Phenyl-4-(1-phenylpyrazol-3-yl)-8-thiophen-2-ylquinoline
CID 162661162
CID 59358643
CID 59358643
12-Thiophen-3-ylindolo[2,1-a]phthalazine
CID 162409810
5-(2-Carbazol-9-yl-1,1,1,3,3,3-hexafluoropropan-2-yl)-9-methyl-8-thia-2,3-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),3,5,7(11),9,12,14-heptaene
CID 59358644
11,14-Diphenyl-8-thia-1,12,13-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-2,4,6,9,11,13,15-heptaene
CID 12887665
4-(2-thiophen-2-yl-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl)quinoline
CID 21992717
CID 59358141
CID 59358141
CID 59358152
CID 59358152
9-(carbazol-9-ylmethyl)-3-methyl-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium
CID 59358170
CID 59358223
CID 59358223
CID 59358260
CID 59358260

Frequently Asked Questions

What is the IUPAC name of 9-(5-carbazol-9-ylthiophen-2-yl)-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium?
The IUPAC name of 9-(5-carbazol-9-ylthiophen-2-yl)-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium (CID 59359349) is 9-(5-carbazol-9-ylthiophen-2-yl)-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium.
What is the SMILES notation for 9-(5-carbazol-9-ylthiophen-2-yl)-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium?
The canonical SMILES for 9-(5-carbazol-9-ylthiophen-2-yl)-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium is [Ir].[c-]1cc(-c2ccc(-n3c4ccccc4c4ccccc43)s2)cc2c3ccccc3c3ccnn3c12.
What is the InChIKey of 9-(5-carbazol-9-ylthiophen-2-yl)-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium?
The InChIKey is ZTIUYAKKRGEQSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H18N3S.Ir/c1-2-8-22-21(7-1)25-19-20(13-14-28(25)34-29(22)17-18-32-34)30-15-16-31(35-30)33-26-11-5-3-9-23(26)24-10-4-6-12-27(24)33;/h1-13,15-19H;/q-1;.
What are the key properties of 9-(5-carbazol-9-ylthiophen-2-yl)-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium?
9-(5-carbazol-9-ylthiophen-2-yl)-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium has a molecular weight of 656.79 g/mol, XLogP of 8.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(5-carbazol-9-ylthiophen-2-yl)-11H-pyrazolo[1,5-f]phenanthridin-11-ide;iridium is sourced from PubChem (CID 59359349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).