3-tert-butyl-2-phenylphenanthro[9,10-c]pyrazole;iridium

C25H21IrN2- — CID 21044959

IUPAC3-tert-butyl-2-phenylphenanthro[9,10-c]pyrazole;iridium
SMILESCC(C)(C)c1c2c3ccccc3c3ccccc3c2nn1-c1[c-]cccc1.[Ir]
InChIInChI=1S/C25H21N2.Ir/c1-25(2,3)24-22-20-15-9-7-13-18(20)19-14-8-10-16-21(19)23(22)26-27(24)17-11-5-4-6-12-17;/h4-11,13-16H,1-3H3;/q-1;
InChIKeyGXJMYKOYWSHAOH-UHFFFAOYSA-N
MW541.67 g/mol
LogP6.43
Rot. Bonds1

About 3-tert-butyl-2-phenylphenanthro[9,10-c]pyrazole;iridium

3-tert-butyl-2-phenylphenanthro[9,10-c]pyrazole;iridium (PubChem CID 21044959) has the molecular formula C25H21IrN2- and a molecular weight of 541.67 g/mol. Its IUPAC name is 3-tert-butyl-2-phenylphenanthro[9,10-c]pyrazole;iridium.

Molecular Properties

Compound Name3-tert-butyl-2-phenylphenanthro[9,10-c]pyrazole;iridium
PubChem CID21044959
Molecular FormulaC25H21IrN2-
Molecular Weight541.67 g/mol
Exact Mass542.13
IUPAC Name3-tert-butyl-2-phenylphenanthro[9,10-c]pyrazole;iridium
SMILESCC(C)(C)c1c2c3ccccc3c3ccccc3c2nn1-c1[c-]cccc1.[Ir]
InChIInChI=1S/C25H21N2.Ir/c1-25(2,3)24-22-20-15-9-7-13-18(20)19-14-8-10-16-21(19)23(22)26-27(24)17-11-5-4-6-12-17;/h4-11,13-16H,1-3H3;/q-1;
InChIKeyGXJMYKOYWSHAOH-UHFFFAOYSA-N
XLogP6.43
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.67
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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4-methoxy-3-[2-(4-methoxy-1-phenylpyrazol-3-yl)propan-2-yl]-1-phenylpyrazole;platinum(2+)
CID 58704728
1-(3-tert-butylbenzene-6-id-1-yl)-3-[diphenyl-(1-phenylpyrazol-3-yl)methyl]pyrazole;platinum(2+)
CID 59645944
iridium;1-phenylpyrazole-3-carbaldehyde
CID 155646485
3-tert-butyl-2-phenylindazole
CID 21044962
CID 170930505
CID 170930505
2-tert-butyl-10-[3-(2-methylphenyl)benzene-2-id-1-yl]-14-phenyl-10,12,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene;platinum(2+)
CID 165164268
2,2-dimethylpropane;triphenylene
CID 143354437
2,3-ditert-butylindazole
CID 71288886
2-tert-butyl-10-[3-(3-methyl-2H-imidazol-3-ium-2-id-1-yl)benzene-2-id-1-yl]-14-phenyl-10,12,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene;platinum
CID 165164205
2-tert-butylphenanthro[9,10-b]pyridine
CID 90180532

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-2-phenylphenanthro[9,10-c]pyrazole;iridium?
The IUPAC name of 3-tert-butyl-2-phenylphenanthro[9,10-c]pyrazole;iridium (CID 21044959) is 3-tert-butyl-2-phenylphenanthro[9,10-c]pyrazole;iridium.
What is the SMILES notation for 3-tert-butyl-2-phenylphenanthro[9,10-c]pyrazole;iridium?
The canonical SMILES for 3-tert-butyl-2-phenylphenanthro[9,10-c]pyrazole;iridium is CC(C)(C)c1c2c3ccccc3c3ccccc3c2nn1-c1[c-]cccc1.[Ir].
What is the InChIKey of 3-tert-butyl-2-phenylphenanthro[9,10-c]pyrazole;iridium?
The InChIKey is GXJMYKOYWSHAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N2.Ir/c1-25(2,3)24-22-20-15-9-7-13-18(20)19-14-8-10-16-21(19)23(22)26-27(24)17-11-5-4-6-12-17;/h4-11,13-16H,1-3H3;/q-1;.
What are the key properties of 3-tert-butyl-2-phenylphenanthro[9,10-c]pyrazole;iridium?
3-tert-butyl-2-phenylphenanthro[9,10-c]pyrazole;iridium has a molecular weight of 541.67 g/mol, XLogP of 6.43, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-2-phenylphenanthro[9,10-c]pyrazole;iridium is sourced from PubChem (CID 21044959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).