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

C40H44IrN3O3- — CID 162692388

IUPAC4-(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
SMILESCCC(C)(CC)C(=O)/C=C(\O)C(C)(C)CC.Cc1nc(-c2[c-]ccc3c2oc2ccccc23)c2ccc3c(C)ncc(C)c3c2n1.[Ir]
InChIInChI=1S/C26H18N3O.C14H26O2.Ir/c1-14-13-27-15(2)17-11-12-20-24(28-16(3)29-25(20)23(14)17)21-9-6-8-19-18-7-4-5-10-22(18)30-26(19)21;1-7-13(4,5)11(15)10-12(16)14(6,8-2)9-3;/h4-8,10-13H,1-3H3;10,15H,7-9H2,1-6H3;/q-1;;/b;11-10-;
InChIKeyTZXVYIAUKWWLES-HADILQTOSA-N
MW807.03 g/mol
LogP10.73
Rot. Bonds7

About 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

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 (PubChem CID 162692388) has the molecular formula C40H44IrN3O3- and a molecular weight of 807.03 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID162692388
Molecular FormulaC40H44IrN3O3-
Molecular Weight807.03 g/mol
Exact Mass807.30
IUPAC Name4-(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
SMILESCCC(C)(CC)C(=O)/C=C(\O)C(C)(C)CC.Cc1nc(-c2[c-]ccc3c2oc2ccccc23)c2ccc3c(C)ncc(C)c3c2n1.[Ir]
InChIInChI=1S/C26H18N3O.C14H26O2.Ir/c1-14-13-27-15(2)17-11-12-20-24(28-16(3)29-25(20)23(14)17)21-9-6-8-19-18-7-4-5-10-22(18)30-26(19)21;1-7-13(4,5)11(15)10-12(16)14(6,8-2)9-3;/h4-8,10-13H,1-3H3;10,15H,7-9H2,1-6H3;/q-1;;/b;11-10-;
InChIKeyTZXVYIAUKWWLES-HADILQTOSA-N
XLogP10.73
TPSA89.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.03
LogP ≤ 510.73
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'}

Analyze 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 with MolForge

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Related Compounds

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
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
4-(3H-dibenzofuran-3-id-4-yl)-6-methylbenzo[h]quinazoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 162692390
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
4-(3H-dibenzofuran-3-id-4-yl)-10-(2-methylpropyl)benzo[h]quinazoline;(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium
CID 162693290
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)-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
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;8-(7-methyl-2-propan-2-ylbenzo[h]quinazolin-4-yl)-2-phenyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide
CID 162692265
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;8-methyl-4-(1-methyl-3H-dibenzofuran-3-id-4-yl)benzo[h]quinazoline
CID 162693266
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;2-methyl-8-(2-propan-2-ylbenzo[h]quinazolin-4-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide
CID 162692932
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
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(C)(CC)C(=O)/C=C(\O)C(C)(C)CC.Cc1nc(-c2[c-]ccc3c2oc2ccccc23)c2ccc3c(C)ncc(C)c3c2n1.[Ir].
What is the InChIKey of 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?
The InChIKey is TZXVYIAUKWWLES-HADILQTOSA-N. The full InChI is InChI=1S/C26H18N3O.C14H26O2.Ir/c1-14-13-27-15(2)17-11-12-20-24(28-16(3)29-25(20)23(14)17)21-9-6-8-19-18-7-4-5-10-22(18)30-26(19)21;1-7-13(4,5)11(15)10-12(16)14(6,8-2)9-3;/h4-8,10-13H,1-3H3;10,15H,7-9H2,1-6H3;/q-1;;/b;11-10-;.
What are the key properties of 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?
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 has a molecular weight of 807.03 g/mol, XLogP of 10.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162692388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).