2,4-dimethyl-7-(2-methyl-4H-pyrimidin-4-id-5-yl)-3,8-phenanthroline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium

C30H35IrN4O2- — CID 168852667

IUPAC2,4-dimethyl-7-(2-methyl-4H-pyrimidin-4-id-5-yl)-3,8-phenanthroline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
SMILESCC(C)(C)C(=O)/C=C(\O)C(C)(C)C.Cc1cc2c(ccc3c(-c4[c-]nc(C)nc4)nccc32)c(C)n1.[Ir]
InChIInChI=1S/C19H15N4.C11H20O2.Ir/c1-11-8-18-15(12(2)23-11)4-5-17-16(18)6-7-20-19(17)14-9-21-13(3)22-10-14;1-10(2,3)8(12)7-9(13)11(4,5)6;/h4-9H,1-3H3;7,12H,1-6H3;/q-1;;/b;8-7-;
InChIKeyCXYZVPTUKOLATG-HXIBTQJOSA-N
MW675.85 g/mol
LogP7.05
Rot. Bonds2

About 2,4-dimethyl-7-(2-methyl-4H-pyrimidin-4-id-5-yl)-3,8-phenanthroline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium

2,4-dimethyl-7-(2-methyl-4H-pyrimidin-4-id-5-yl)-3,8-phenanthroline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium (PubChem CID 168852667) has the molecular formula C30H35IrN4O2- and a molecular weight of 675.85 g/mol. Its IUPAC name is 2,4-dimethyl-7-(2-methyl-4H-pyrimidin-4-id-5-yl)-3,8-phenanthroline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium.

Molecular Properties

Compound Name2,4-dimethyl-7-(2-methyl-4H-pyrimidin-4-id-5-yl)-3,8-phenanthroline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
PubChem CID168852667
Molecular FormulaC30H35IrN4O2-
Molecular Weight675.85 g/mol
Exact Mass676.24
IUPAC Name2,4-dimethyl-7-(2-methyl-4H-pyrimidin-4-id-5-yl)-3,8-phenanthroline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
SMILESCC(C)(C)C(=O)/C=C(\O)C(C)(C)C.Cc1cc2c(ccc3c(-c4[c-]nc(C)nc4)nccc32)c(C)n1.[Ir]
InChIInChI=1S/C19H15N4.C11H20O2.Ir/c1-11-8-18-15(12(2)23-11)4-5-17-16(18)6-7-20-19(17)14-9-21-13(3)22-10-14;1-10(2,3)8(12)7-9(13)11(4,5)6;/h4-9H,1-3H3;7,12H,1-6H3;/q-1;;/b;8-7-;
InChIKeyCXYZVPTUKOLATG-HXIBTQJOSA-N
XLogP7.05
TPSA88.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.85
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

CID 176881118
CID 176881118
7-(3,5-dimethylbenzene-6-id-1-yl)-2,8-phenanthroline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 168852736
bis(4-(3,5-dimethylbenzene-6-id-1-yl)benzo[f]isoquinoline);(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 168745438
CID 165170264
CID 165170264
(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;4-(3-methyl-5-phenylbenzene-2-id-1-yl)benzo[f]isoquinoline
CID 168745112
CID 176881060
CID 176881060
(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;18-(3-methylbenzene-6-id-1-yl)-6-(trifluoromethyl)-3-thia-17-azapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),2(10),4(9),5,7,11,14(19),15,17,20-decaene
CID 171734701
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-9-fluorobenzo[f]isoquinoline;iridium
CID 153474940
1-(3,5-dimethylbenzene-6-id-1-yl)-7-propan-2-ylisoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 164740349
4-(3,5-dimethylbenzene-6-id-1-yl)-7,8-dimethylbenzo[f]isoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;2-phenylpyridine
CID 168745358
4-(3,5-dimethylbenzene-6-id-1-yl)-8-methylbenzo[f]isoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;2-(3-phenylbenzene-6-id-1-yl)pyridine
CID 168745231
1-(3,5-dimethylbenzene-6-id-1-yl)-8-fluorobenzo[h]isoquinoline;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 161277043

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-7-(2-methyl-4H-pyrimidin-4-id-5-yl)-3,8-phenanthroline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium?
The IUPAC name of 2,4-dimethyl-7-(2-methyl-4H-pyrimidin-4-id-5-yl)-3,8-phenanthroline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium (CID 168852667) is 2,4-dimethyl-7-(2-methyl-4H-pyrimidin-4-id-5-yl)-3,8-phenanthroline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium.
What is the SMILES notation for 2,4-dimethyl-7-(2-methyl-4H-pyrimidin-4-id-5-yl)-3,8-phenanthroline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium?
The canonical SMILES for 2,4-dimethyl-7-(2-methyl-4H-pyrimidin-4-id-5-yl)-3,8-phenanthroline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium is CC(C)(C)C(=O)/C=C(\O)C(C)(C)C.Cc1cc2c(ccc3c(-c4[c-]nc(C)nc4)nccc32)c(C)n1.[Ir].
What is the InChIKey of 2,4-dimethyl-7-(2-methyl-4H-pyrimidin-4-id-5-yl)-3,8-phenanthroline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium?
The InChIKey is CXYZVPTUKOLATG-HXIBTQJOSA-N. The full InChI is InChI=1S/C19H15N4.C11H20O2.Ir/c1-11-8-18-15(12(2)23-11)4-5-17-16(18)6-7-20-19(17)14-9-21-13(3)22-10-14;1-10(2,3)8(12)7-9(13)11(4,5)6;/h4-9H,1-3H3;7,12H,1-6H3;/q-1;;/b;8-7-;.
What are the key properties of 2,4-dimethyl-7-(2-methyl-4H-pyrimidin-4-id-5-yl)-3,8-phenanthroline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium?
2,4-dimethyl-7-(2-methyl-4H-pyrimidin-4-id-5-yl)-3,8-phenanthroline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium has a molecular weight of 675.85 g/mol, XLogP of 7.05, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-7-(2-methyl-4H-pyrimidin-4-id-5-yl)-3,8-phenanthroline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium is sourced from PubChem (CID 168852667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).