4-(3H-dibenzofuran-3-id-4-yl)-7-(2-methylpropyl)quinazoline;5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium

C33H35IrN2O3- — CID 157364437

IUPAC4-(3H-dibenzofuran-3-id-4-yl)-7-(2-methylpropyl)quinazoline;5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium
SMILESCC(C)C(=O)C=C(O)C(C)C.CC(C)Cc1ccc2c(-c3[c-]ccc4c3oc3ccccc34)ncnc2c1.[Ir]
InChIInChI=1S/C24H19N2O.C9H16O2.Ir/c1-15(2)12-16-10-11-19-21(13-16)25-14-26-23(19)20-8-5-7-18-17-6-3-4-9-22(17)27-24(18)20;1-6(2)8(10)5-9(11)7(3)4;/h3-7,9-11,13-15H,12H2,1-2H3;5-7,10H,1-4H3;/q-1;;
InChIKeyIPLPHGMUGWNASH-UHFFFAOYSA-N
MW699.87 g/mol
LogP8.50
Rot. Bonds6

About 4-(3H-dibenzofuran-3-id-4-yl)-7-(2-methylpropyl)quinazoline;5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium

4-(3H-dibenzofuran-3-id-4-yl)-7-(2-methylpropyl)quinazoline;5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium (PubChem CID 157364437) has the molecular formula C33H35IrN2O3- and a molecular weight of 699.87 g/mol. Its IUPAC name is 4-(3H-dibenzofuran-3-id-4-yl)-7-(2-methylpropyl)quinazoline;5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium.

Molecular Properties

Compound Name4-(3H-dibenzofuran-3-id-4-yl)-7-(2-methylpropyl)quinazoline;5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium
PubChem CID157364437
Molecular FormulaC33H35IrN2O3-
Molecular Weight699.87 g/mol
Exact Mass700.23
IUPAC Name4-(3H-dibenzofuran-3-id-4-yl)-7-(2-methylpropyl)quinazoline;5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium
SMILESCC(C)C(=O)C=C(O)C(C)C.CC(C)Cc1ccc2c(-c3[c-]ccc4c3oc3ccccc34)ncnc2c1.[Ir]
InChIInChI=1S/C24H19N2O.C9H16O2.Ir/c1-15(2)12-16-10-11-19-21(13-16)25-14-26-23(19)20-8-5-7-18-17-6-3-4-9-22(17)27-24(18)20;1-6(2)8(10)5-9(11)7(3)4;/h3-7,9-11,13-15H,12H2,1-2H3;5-7,10H,1-4H3;/q-1;;
InChIKeyIPLPHGMUGWNASH-UHFFFAOYSA-N
XLogP8.50
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.87
LogP ≤ 58.50
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'}

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Related Compounds

7-cyclopentyl-4-(6-propan-2-yl-3H-dibenzofuran-3-id-4-yl)quinazoline;tris(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);tris(iridium);7-(2-methylpropyl)-4-(6-propan-2-yl-3H-dibenzofuran-3-id-4-yl)quinazoline;trimethyl-[4-(6-propan-2-yl-3H-dibenzofuran-3-id-4-yl)quinazolin-7-yl]silane
CID 162249942
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)-7-naphthalen-1-ylquinazoline;4-(3H-dibenzofuran-3-id-4-yl)-7-pyridin-2-ylquinazoline;4-(3H-dibenzofuran-3-id-4-yl)-7-pyridin-3-ylquinazoline;4-(3H-dibenzofuran-3-id-4-yl)-7-pyridin-4-ylquinazoline;tetrakis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);tetrakis(iridium)
CID 157067996
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)-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
7-cyclopentyl-4-(3H-dibenzothiophen-3-id-4-yl)quinazoline;4-(3H-dibenzothiophen-3-id-4-yl)-7-(2-methylpropyl)quinazoline;[4-(3H-dibenzothiophen-3-id-4-yl)quinazolin-7-yl]-trimethylgermane;[4-(3H-dibenzothiophen-3-id-4-yl)quinazolin-7-yl]-trimethylsilane;tetrakis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);tetrakis(iridium)
CID 159836131
2-(3H-dibenzofuran-3-id-4-yl)-4-(2-methylpropyl)pyridine;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]germane
CID 155612022
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
bis(3,7-diethyl-6-hydroxynon-5-en-4-one);tris(2,6-dimethyl-8-quinazolin-4-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide);bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-methyl-8-quinazolin-4-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide
CID 160991209
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;1-(2-methyl-3H-dibenzofuran-3-id-4-yl)-6-(2-methylpropyl)isoquinoline;1-(2-methyl-3H-dibenzofuran-3-id-4-yl)-6-(3,3,3-trifluoropropyl)isoquinoline
CID 169055403
4-(4-fluoro-3,5-dimethylbenzene-6-id-1-yl)-7-(2-methylpropyl)quinazoline;iridium;(Z)-6,6,6-trifluoro-5-hydroxy-2-methylhex-4-en-3-one
CID 153484534
bis(3,7-diethyl-6-hydroxynon-5-en-4-one);bis(2,6-dimethyl-8-quinazolin-4-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide);bis(4-hydroxypent-3-en-2-one);tetrakis(iridium);bis(2-methyl-8-(7-propan-2-ylquinazolin-4-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide)
CID 160734612

Frequently Asked Questions

What is the IUPAC name of 4-(3H-dibenzofuran-3-id-4-yl)-7-(2-methylpropyl)quinazoline;5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium?
The IUPAC name of 4-(3H-dibenzofuran-3-id-4-yl)-7-(2-methylpropyl)quinazoline;5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium (CID 157364437) is 4-(3H-dibenzofuran-3-id-4-yl)-7-(2-methylpropyl)quinazoline;5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium.
What is the SMILES notation for 4-(3H-dibenzofuran-3-id-4-yl)-7-(2-methylpropyl)quinazoline;5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium?
The canonical SMILES for 4-(3H-dibenzofuran-3-id-4-yl)-7-(2-methylpropyl)quinazoline;5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium is CC(C)C(=O)C=C(O)C(C)C.CC(C)Cc1ccc2c(-c3[c-]ccc4c3oc3ccccc34)ncnc2c1.[Ir].
What is the InChIKey of 4-(3H-dibenzofuran-3-id-4-yl)-7-(2-methylpropyl)quinazoline;5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium?
The InChIKey is IPLPHGMUGWNASH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N2O.C9H16O2.Ir/c1-15(2)12-16-10-11-19-21(13-16)25-14-26-23(19)20-8-5-7-18-17-6-3-4-9-22(17)27-24(18)20;1-6(2)8(10)5-9(11)7(3)4;/h3-7,9-11,13-15H,12H2,1-2H3;5-7,10H,1-4H3;/q-1;;.
What are the key properties of 4-(3H-dibenzofuran-3-id-4-yl)-7-(2-methylpropyl)quinazoline;5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium?
4-(3H-dibenzofuran-3-id-4-yl)-7-(2-methylpropyl)quinazoline;5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium has a molecular weight of 699.87 g/mol, XLogP of 8.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3H-dibenzofuran-3-id-4-yl)-7-(2-methylpropyl)quinazoline;5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium is sourced from PubChem (CID 157364437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).