(Z)-4-hydroxypent-3-en-2-one;iridium;5-methyl-9-(2,4,6-trimethylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide

C30H29IrN2O2- — CID 59358822

IUPAC(Z)-4-hydroxypent-3-en-2-one;iridium;5-methyl-9-(2,4,6-trimethylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide
SMILESCC(=O)/C=C(/C)O.Cc1cc(C)c(-c2cc[c-]c3c2c2cccc(C)c2n2ccnc32)c(C)c1.[Ir]
InChIInChI=1S/C25H21N2.C5H8O2.Ir/c1-15-13-17(3)22(18(4)14-15)19-8-6-10-21-23(19)20-9-5-7-16(2)24(20)27-12-11-26-25(21)27;1-4(6)3-5(2)7;/h5-9,11-14H,1-4H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyUDQDKAWZQOSVAM-LWFKIUJUSA-N
MW641.79 g/mol
LogP7.38
Rot. Bonds2

About (Z)-4-hydroxypent-3-en-2-one;iridium;5-methyl-9-(2,4,6-trimethylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide

(Z)-4-hydroxypent-3-en-2-one;iridium;5-methyl-9-(2,4,6-trimethylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide (PubChem CID 59358822) has the molecular formula C30H29IrN2O2- and a molecular weight of 641.79 g/mol. Its IUPAC name is (Z)-4-hydroxypent-3-en-2-one;iridium;5-methyl-9-(2,4,6-trimethylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide.

Molecular Properties

Compound Name(Z)-4-hydroxypent-3-en-2-one;iridium;5-methyl-9-(2,4,6-trimethylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide
PubChem CID59358822
Molecular FormulaC30H29IrN2O2-
Molecular Weight641.79 g/mol
Exact Mass642.19
IUPAC Name(Z)-4-hydroxypent-3-en-2-one;iridium;5-methyl-9-(2,4,6-trimethylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide
SMILESCC(=O)/C=C(/C)O.Cc1cc(C)c(-c2cc[c-]c3c2c2cccc(C)c2n2ccnc32)c(C)c1.[Ir]
InChIInChI=1S/C25H21N2.C5H8O2.Ir/c1-15-13-17(3)22(18(4)14-15)19-8-6-10-21-23(19)20-9-5-7-16(2)24(20)27-12-11-26-25(21)27;1-4(6)3-5(2)7;/h5-9,11-14H,1-4H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyUDQDKAWZQOSVAM-LWFKIUJUSA-N
XLogP7.38
TPSA54.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.79
LogP ≤ 57.38
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

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
magnesium;5,7-dimethyl-12H-imidazo[1,2-f]phenanthridin-12-ide;iodide
CID 58162949
3-[2-(2,6-dimethylphenyl)benzene-6-id-1-yl]-1-methylpyrazole;(Z)-4-hydroxypent-3-en-2-one;platinum
CID 59661480
(Z)-4-hydroxypent-3-en-2-one;iridium;4-methoxy-2-[4-methoxy-2-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]pyridine
CID 59661644
bromozinc(1+);7-methyl-12H-imidazo[1,2-f]phenanthridin-12-ide
CID 58163088
11-[[5,8-bis(2,6-dimethylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-id-11-yl]oxy]-5,8-bis(2,6-dimethylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;platinum(2+)
CID 154611612
2-(10,10-dimethyl-2H-indeno[1,2-b][1]benzothiol-2-id-1-yl)-4,5,7-trimethylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 168815621
iridium;9-(3-isocyanophenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide
CID 58943943
6-(3H-dibenzofuran-3-id-4-yl)-2-(2,4,6-trimethylphenyl)furo[2,3-b]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 155628678
9-(2,6-dimethylphenyl)-2-(3,5-dimethylpyrazol-1-yl)-7-methyl-12H-imidazo[1,2-f]phenanthridin-12-ide;iridium
CID 59358812
1-(3,5-dimethylbenzene-6-id-1-yl)-8-methyl-[1]benzothiolo[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 171460255
7,10-dimethyl-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-methyl-5-(4-methylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide;7-(2,4,6-trimethylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide
CID 158846855

Frequently Asked Questions

What is the IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;5-methyl-9-(2,4,6-trimethylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide?
The IUPAC name of (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) is (Z)-4-hydroxypent-3-en-2-one;iridium;5-methyl-9-(2,4,6-trimethylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide.
What is the SMILES notation for (Z)-4-hydroxypent-3-en-2-one;iridium;5-methyl-9-(2,4,6-trimethylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide?
The canonical SMILES for (Z)-4-hydroxypent-3-en-2-one;iridium;5-methyl-9-(2,4,6-trimethylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide is CC(=O)/C=C(/C)O.Cc1cc(C)c(-c2cc[c-]c3c2c2cccc(C)c2n2ccnc32)c(C)c1.[Ir].
What is the InChIKey of (Z)-4-hydroxypent-3-en-2-one;iridium;5-methyl-9-(2,4,6-trimethylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide?
The InChIKey is UDQDKAWZQOSVAM-LWFKIUJUSA-N. The full InChI is InChI=1S/C25H21N2.C5H8O2.Ir/c1-15-13-17(3)22(18(4)14-15)19-8-6-10-21-23(19)20-9-5-7-16(2)24(20)27-12-11-26-25(21)27;1-4(6)3-5(2)7;/h5-9,11-14H,1-4H3;3,6H,1-2H3;/q-1;;/b;4-3-;.
What are the key properties of (Z)-4-hydroxypent-3-en-2-one;iridium;5-methyl-9-(2,4,6-trimethylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide?
(Z)-4-hydroxypent-3-en-2-one;iridium;5-methyl-9-(2,4,6-trimethylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide has a molecular weight of 641.79 g/mol, XLogP of 7.38, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-hydroxypent-3-en-2-one;iridium;5-methyl-9-(2,4,6-trimethylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide is sourced from PubChem (CID 59358822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).