7-(2,2-dimethylpropyl)-3-[2,4,6-tri(propan-2-yl)phenyl]-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium

C35H41IrN2- — CID 58162565

IUPAC7-(2,2-dimethylpropyl)-3-[2,4,6-tri(propan-2-yl)phenyl]-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium
SMILESCC(C)c1cc(C(C)C)c(-c2cnc3c4[c-]cccc4c4cc(CC(C)(C)C)ccc4n23)c(C(C)C)c1.[Ir]
InChIInChI=1S/C35H41N2.Ir/c1-21(2)25-17-28(22(3)4)33(29(18-25)23(5)6)32-20-36-34-27-13-11-10-12-26(27)30-16-24(19-35(7,8)9)14-15-31(30)37(32)34;/h10-12,14-18,20-23H,19H2,1-9H3;/q-1;
InChIKeyLWUXEIAPFCVOPO-UHFFFAOYSA-N
MW681.94 g/mol
LogP10.06
Rot. Bonds5

About 7-(2,2-dimethylpropyl)-3-[2,4,6-tri(propan-2-yl)phenyl]-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium

7-(2,2-dimethylpropyl)-3-[2,4,6-tri(propan-2-yl)phenyl]-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium (PubChem CID 58162565) has the molecular formula C35H41IrN2- and a molecular weight of 681.94 g/mol. Its IUPAC name is 7-(2,2-dimethylpropyl)-3-[2,4,6-tri(propan-2-yl)phenyl]-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium.

Molecular Properties

Compound Name7-(2,2-dimethylpropyl)-3-[2,4,6-tri(propan-2-yl)phenyl]-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium
PubChem CID58162565
Molecular FormulaC35H41IrN2-
Molecular Weight681.94 g/mol
Exact Mass682.29
IUPAC Name7-(2,2-dimethylpropyl)-3-[2,4,6-tri(propan-2-yl)phenyl]-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium
SMILESCC(C)c1cc(C(C)C)c(-c2cnc3c4[c-]cccc4c4cc(CC(C)(C)C)ccc4n23)c(C(C)C)c1.[Ir]
InChIInChI=1S/C35H41N2.Ir/c1-21(2)25-17-28(22(3)4)33(29(18-25)23(5)6)32-20-36-34-27-13-11-10-12-26(27)30-16-24(19-35(7,8)9)14-15-31(30)37(32)34;/h10-12,14-18,20-23H,19H2,1-9H3;/q-1;
InChIKeyLWUXEIAPFCVOPO-UHFFFAOYSA-N
XLogP10.06
TPSA17.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.94
LogP ≤ 510.06
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

6,7-bis(2,2-dimethylpropyl)-3-[2,4,6-tri(propan-2-yl)phenyl]-12H-imidazo[1,2-f]phenanthridin-12-ide;carbanide;3-(2,6-dimethylphenyl)-6,7-bis(2,2-dimethylpropyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;3-(2,6-dimethylphenyl)-7-(2,2-dimethylpropyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;6,7-dimethyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]-12H-imidazo[1,2-f]phenanthridin-12-ide;tetrakis(iridium);tetrakis(yttrium)
CID 157352487
CID 58262191
CID 58262191
7-iodo-3-[2,4,6-tri(propan-2-yl)phenyl]imidazo[1,2-f]phenanthridine
CID 66827176
3-(2,6-dimethylphenyl)-7-(2,2-dimethylpropyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;3-(2,6-dimethylphenyl)-7-methyl-12H-imidazo[1,2-f]phenanthridin-12-ide;tris(iridium);2-(3-phenylbenzene-6-id-1-yl)pyridine
CID 160881462
carbanide;3-(2,6-diphenyl-4-propan-2-ylphenyl)-6,7-dimethyl-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium;yttrium
CID 58162748
iridium;7-methyl-3-(2,4,6-trimethylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide
CID 58943914
carbanide;iridium;7-[2,4,6-tri(propan-2-yl)phenyl]-12H-imidazo[1,2-f]phenanthridin-12-ide;yttrium
CID 58162854
3,7-bis(2,2-dimethylpropyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium;2-(2-methylimidazol-3-id-4-yl)pyridine
CID 58163114
3-[2,6-bis(2-methylpropyl)phenyl]imidazo[1,2-f]phenanthridine;3-[2,6-bis(2-methylpropyl)phenyl]-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium
CID 160802426
magnesium;3-(2,6-dimethylphenyl)-6,7-bis(2-methylpropyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;chloride
CID 58163278
7-tert-butyl-5-(4-tert-butylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;7,10-ditert-butyl-12H-imidazo[1,2-f]phenanthridin-12-ide;3-(2,6-dimethylphenyl)-6,7-dimethyl-12H-imidazo[1,2-f]phenanthridin-12-ide;3-(2,6-dimethylphenyl)-7-methyl-12H-imidazo[1,2-f]phenanthridin-12-ide;pentakis(iridium);7-[2,4,6-tri(propan-2-yl)phenyl]-12H-imidazo[1,2-f]phenanthridin-12-ide
CID 157438193
CID 158314983
CID 158314983

Frequently Asked Questions

What is the IUPAC name of 7-(2,2-dimethylpropyl)-3-[2,4,6-tri(propan-2-yl)phenyl]-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium?
The IUPAC name of 7-(2,2-dimethylpropyl)-3-[2,4,6-tri(propan-2-yl)phenyl]-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium (CID 58162565) is 7-(2,2-dimethylpropyl)-3-[2,4,6-tri(propan-2-yl)phenyl]-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium.
What is the SMILES notation for 7-(2,2-dimethylpropyl)-3-[2,4,6-tri(propan-2-yl)phenyl]-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium?
The canonical SMILES for 7-(2,2-dimethylpropyl)-3-[2,4,6-tri(propan-2-yl)phenyl]-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium is CC(C)c1cc(C(C)C)c(-c2cnc3c4[c-]cccc4c4cc(CC(C)(C)C)ccc4n23)c(C(C)C)c1.[Ir].
What is the InChIKey of 7-(2,2-dimethylpropyl)-3-[2,4,6-tri(propan-2-yl)phenyl]-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium?
The InChIKey is LWUXEIAPFCVOPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N2.Ir/c1-21(2)25-17-28(22(3)4)33(29(18-25)23(5)6)32-20-36-34-27-13-11-10-12-26(27)30-16-24(19-35(7,8)9)14-15-31(30)37(32)34;/h10-12,14-18,20-23H,19H2,1-9H3;/q-1;.
What are the key properties of 7-(2,2-dimethylpropyl)-3-[2,4,6-tri(propan-2-yl)phenyl]-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium?
7-(2,2-dimethylpropyl)-3-[2,4,6-tri(propan-2-yl)phenyl]-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium has a molecular weight of 681.94 g/mol, XLogP of 10.06, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,2-dimethylpropyl)-3-[2,4,6-tri(propan-2-yl)phenyl]-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium is sourced from PubChem (CID 58162565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).