(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;2,8,10-trimethyl-4-(7-phenyl-3H-dibenzofuran-3-id-4-yl)benzo[h]quinazoline

C44H43IrN2O3- — CID 162693371

IUPAC(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;2,8,10-trimethyl-4-(7-phenyl-3H-dibenzofuran-3-id-4-yl)benzo[h]quinazoline
SMILESCC(C)(C)C(=O)/C=C(\O)C(C)(C)C.Cc1cc(C)c2c(ccc3c(-c4[c-]ccc5c4oc4cc(-c6ccccc6)ccc45)nc(C)nc32)c1.[Ir]
InChIInChI=1S/C33H23N2O.C11H20O2.Ir/c1-19-16-20(2)30-24(17-19)13-15-27-31(34-21(3)35-32(27)30)28-11-7-10-26-25-14-12-23(18-29(25)36-33(26)28)22-8-5-4-6-9-22;1-10(2,3)8(12)7-9(13)11(4,5)6;/h4-10,12-18H,1-3H3;7,12H,1-6H3;/q-1;;/b;8-7-;
InChIKeyVRVSURVXLVDLBP-HXIBTQJOSA-N
MW840.06 g/mol
LogP11.83
Rot. Bonds3

About (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;2,8,10-trimethyl-4-(7-phenyl-3H-dibenzofuran-3-id-4-yl)benzo[h]quinazoline

(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;2,8,10-trimethyl-4-(7-phenyl-3H-dibenzofuran-3-id-4-yl)benzo[h]quinazoline (PubChem CID 162693371) has the molecular formula C44H43IrN2O3- and a molecular weight of 840.06 g/mol. Its IUPAC name is (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;2,8,10-trimethyl-4-(7-phenyl-3H-dibenzofuran-3-id-4-yl)benzo[h]quinazoline.

Molecular Properties

Compound Name(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;2,8,10-trimethyl-4-(7-phenyl-3H-dibenzofuran-3-id-4-yl)benzo[h]quinazoline
PubChem CID162693371
Molecular FormulaC44H43IrN2O3-
Molecular Weight840.06 g/mol
Exact Mass840.29
IUPAC Name(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;2,8,10-trimethyl-4-(7-phenyl-3H-dibenzofuran-3-id-4-yl)benzo[h]quinazoline
SMILESCC(C)(C)C(=O)/C=C(\O)C(C)(C)C.Cc1cc(C)c2c(ccc3c(-c4[c-]ccc5c4oc4cc(-c6ccccc6)ccc45)nc(C)nc32)c1.[Ir]
InChIInChI=1S/C33H23N2O.C11H20O2.Ir/c1-19-16-20(2)30-24(17-19)13-15-27-31(34-21(3)35-32(27)30)28-11-7-10-26-25-14-12-23(18-29(25)36-33(26)28)22-8-5-4-6-9-22;1-10(2,3)8(12)7-9(13)11(4,5)6;/h4-10,12-18H,1-3H3;7,12H,1-6H3;/q-1;;/b;8-7-;
InChIKeyVRVSURVXLVDLBP-HXIBTQJOSA-N
XLogP11.83
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.06
LogP ≤ 511.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

8-tert-butyl-2,10-dimethyl-4-(7-methyl-3H-dibenzofuran-3-id-4-yl)benzo[h]quinazoline;(Z)-5-hydroxy-2,2,6,6-tetramethyloct-4-en-3-one;iridium
CID 176722766
(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;2,8,10-trimethyl-4-phenylbenzo[h]quinazoline
CID 162693196
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;4-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-2,8,10-tri(propan-2-yl)benzo[h]quinazoline
CID 162692430
8-tert-butyl-2,10-dimethyl-4-(3-phenylbenzene-6-id-1-yl)benzo[h]quinazoline;(Z)-6-ethyl-5-hydroxy-2,2,6-trimethyloct-4-en-3-one;iridium
CID 162692400
4-(3H-dibenzofuran-3-id-4-yl)-2,7,10-trimethylpyrido[3,4-h]quinazoline;(Z)-3-ethyl-6-hydroxy-3,7,7-trimethylnon-5-en-4-one;iridium
CID 162692388
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;2-(2,6-dimethylphenyl)-8-(8,10-dimethyl-2-propan-2-ylbenzo[h]quinazolin-4-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium
CID 162693228
4-(3H-dibenzofuran-3-id-4-yl)-2,10-dimethylbenzo[h]quinazoline;4-(3H-dibenzofuran-3-id-4-yl)-2-methylbenzo[h]quinazoline;4-(3H-dibenzofuran-3-id-4-yl)-2-methyl-8,10-di(propan-2-yl)benzo[h]quinazoline;4-(3H-dibenzofuran-3-id-4-yl)-2-methyl-10-(2-methylpropyl)benzo[h]quinazoline;tetrakis(3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one);tetrakis(iridium)
CID 163996194
8-tert-butyl-10-methyl-4-(7-propan-2-yl-3H-dibenzofuran-3-id-4-yl)benzo[h]quinazoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 162692775
1-(3H-dibenzofuran-3-id-4-yl)-5-methylnaphtho[1,2-h]quinazoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium
CID 162693360
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;4-(1-methyl-3H-dibenzofuran-3-id-4-yl)-8-phenyl-2-propan-2-ylbenzo[h]quinazoline
CID 162692852
4-(3H-dibenzofuran-3-id-4-yl)-8,10-di(propan-2-yl)benzo[h]quinazoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 162692769
(Z)-4-hydroxypent-3-en-2-one;iridium;2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazole
CID 172504518

Frequently Asked Questions

What is the IUPAC name of (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;2,8,10-trimethyl-4-(7-phenyl-3H-dibenzofuran-3-id-4-yl)benzo[h]quinazoline?
The IUPAC name of (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;2,8,10-trimethyl-4-(7-phenyl-3H-dibenzofuran-3-id-4-yl)benzo[h]quinazoline (CID 162693371) is (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;2,8,10-trimethyl-4-(7-phenyl-3H-dibenzofuran-3-id-4-yl)benzo[h]quinazoline.
What is the SMILES notation for (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;2,8,10-trimethyl-4-(7-phenyl-3H-dibenzofuran-3-id-4-yl)benzo[h]quinazoline?
The canonical SMILES for (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;2,8,10-trimethyl-4-(7-phenyl-3H-dibenzofuran-3-id-4-yl)benzo[h]quinazoline is CC(C)(C)C(=O)/C=C(\O)C(C)(C)C.Cc1cc(C)c2c(ccc3c(-c4[c-]ccc5c4oc4cc(-c6ccccc6)ccc45)nc(C)nc32)c1.[Ir].
What is the InChIKey of (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;2,8,10-trimethyl-4-(7-phenyl-3H-dibenzofuran-3-id-4-yl)benzo[h]quinazoline?
The InChIKey is VRVSURVXLVDLBP-HXIBTQJOSA-N. The full InChI is InChI=1S/C33H23N2O.C11H20O2.Ir/c1-19-16-20(2)30-24(17-19)13-15-27-31(34-21(3)35-32(27)30)28-11-7-10-26-25-14-12-23(18-29(25)36-33(26)28)22-8-5-4-6-9-22;1-10(2,3)8(12)7-9(13)11(4,5)6;/h4-10,12-18H,1-3H3;7,12H,1-6H3;/q-1;;/b;8-7-;.
What are the key properties of (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;2,8,10-trimethyl-4-(7-phenyl-3H-dibenzofuran-3-id-4-yl)benzo[h]quinazoline?
(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;2,8,10-trimethyl-4-(7-phenyl-3H-dibenzofuran-3-id-4-yl)benzo[h]quinazoline has a molecular weight of 840.06 g/mol, XLogP of 11.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;2,8,10-trimethyl-4-(7-phenyl-3H-dibenzofuran-3-id-4-yl)benzo[h]quinazoline is sourced from PubChem (CID 162693371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).