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

C38H37IrN2O2- — CID 59358587

IUPAC7,9-bis(2,6-dimethylphenyl)-2,5-dimethyl-12H-imidazo[1,2-f]phenanthridin-12-ide;(Z)-4-hydroxypent-3-en-2-one;iridium
SMILESCC(=O)/C=C(/C)O.Cc1cn2c(n1)c1[c-]ccc(-c3c(C)cccc3C)c1c1cc(-c3c(C)cccc3C)cc(C)c12.[Ir]
InChIInChI=1S/C33H29N2.C5H8O2.Ir/c1-19-10-7-11-20(2)29(19)25-16-23(5)32-28(17-25)31-26(30-21(3)12-8-13-22(30)4)14-9-15-27(31)33-34-24(6)18-35(32)33;1-4(6)3-5(2)7;/h7-14,16-18H,1-6H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyXXKGVNKNDOPCIF-LWFKIUJUSA-N
MW745.94 g/mol
LogP9.66
Rot. Bonds3

About 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

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 (PubChem CID 59358587) has the molecular formula C38H37IrN2O2- and a molecular weight of 745.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7,9-bis(2,6-dimethylphenyl)-2,5-dimethyl-12H-imidazo[1,2-f]phenanthridin-12-ide;(Z)-4-hydroxypent-3-en-2-one;iridium
PubChem CID59358587
Molecular FormulaC38H37IrN2O2-
Molecular Weight745.94 g/mol
Exact Mass746.25
IUPAC Name7,9-bis(2,6-dimethylphenyl)-2,5-dimethyl-12H-imidazo[1,2-f]phenanthridin-12-ide;(Z)-4-hydroxypent-3-en-2-one;iridium
SMILESCC(=O)/C=C(/C)O.Cc1cn2c(n1)c1[c-]ccc(-c3c(C)cccc3C)c1c1cc(-c3c(C)cccc3C)cc(C)c12.[Ir]
InChIInChI=1S/C33H29N2.C5H8O2.Ir/c1-19-10-7-11-20(2)29(19)25-16-23(5)32-28(17-25)31-26(30-21(3)12-8-13-22(30)4)14-9-15-27(31)33-34-24(6)18-35(32)33;1-4(6)3-5(2)7;/h7-14,16-18H,1-6H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyXXKGVNKNDOPCIF-LWFKIUJUSA-N
XLogP9.66
TPSA54.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500745.94
LogP ≤ 59.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

(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
CID 160716233
CID 160716233
9-(2,6-dimethylphenyl)-2-(3,5-dimethylpyrazol-1-yl)-7-methyl-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium
CID 59358812
3-[2-(2,6-dimethylphenyl)benzene-6-id-1-yl]-1-methylpyrazole;(Z)-4-hydroxypent-3-en-2-one;platinum
CID 59661480
8-[2-[4-(2,6-dimethylphenyl)phenyl]furo[2,3-b]pyridin-6-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 155629215
CID 58162444
CID 58162444
5-(3H-dibenzofuran-3-id-4-yl)-2-[4-(2,6-dimethylphenyl)phenyl]furo[3,2-b]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 155629230
8-[2-[4-(2,6-dimethylphenyl)phenyl]furo[3,2-c]pyridin-6-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 155626077
5-(2,6-dimethylphenyl)-2-phenylpyrimidine;bis(4-hydroxypent-3-en-2-one);bis(iridium);5-phenyl-2-phenylpyrimidine
CID 159349162
8-[2-(2,6-dimethylphenyl)thieno[3,2-b]pyridin-5-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 155629179
2-(2,6-dimethylphenyl)-6-(3-phenylbenzene-6-id-1-yl)furo[2,3-b]pyridine;tris(4-hydroxypent-3-en-2-one);tris(iridium);2-(4-methylphenyl)-6-(3-phenylbenzene-6-id-1-yl)furo[2,3-b]pyridine;2-phenyl-6-(3-phenylbenzene-6-id-1-yl)furo[2,3-b]pyridine
CID 158500559
7-(2,6-dimethylphenyl)-2-methyl-4H-phenanthro[9,10-d][1,3]thiazol-4-ide;iridium
CID 59358927

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)/C=C(/C)O.Cc1cn2c(n1)c1[c-]ccc(-c3c(C)cccc3C)c1c1cc(-c3c(C)cccc3C)cc(C)c12.[Ir].
What is the InChIKey of 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?
The InChIKey is XXKGVNKNDOPCIF-LWFKIUJUSA-N. The full InChI is InChI=1S/C33H29N2.C5H8O2.Ir/c1-19-10-7-11-20(2)29(19)25-16-23(5)32-28(17-25)31-26(30-21(3)12-8-13-22(30)4)14-9-15-27(31)33-34-24(6)18-35(32)33;1-4(6)3-5(2)7;/h7-14,16-18H,1-6H3;3,6H,1-2H3;/q-1;;/b;4-3-;.
What are the key properties of 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?
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 has a molecular weight of 745.94 g/mol, XLogP of 9.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59358587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).