5-hydroxy-2,6-dimethylhept-4-en-3-one;3-hydroxy-1,3-diphenylprop-2-en-1-one;4-hydroxypent-3-en-2-one;pentakis(iridium);3-(3H-isoquinolin-3-id-4-yl)-1,2-benzoxazole;bis(3-phenyl-1,2-benzothiazole);6-propan-2-yl-1-(3-propan-2-ylbenzene-6-id-1-yl)isoquinoline;bis(3-(2H-pyridin-2-id-3-yl)-1,2-benzothiazole)

C116H97Ir5N9O7S4-6 — CID 158106710

IUPAC5-hydroxy-2,6-dimethylhept-4-en-3-one;3-hydroxy-1,3-diphenylprop-2-en-1-one;4-hydroxypent-3-en-2-one;pentakis(iridium);3-(3H-isoquinolin-3-id-4-yl)-1,2-benzoxazole;bis(3-phenyl-1,2-benzothiazole);6-propan-2-yl-1-(3-propan-2-ylbenzene-6-id-1-yl)isoquinoline;bis(3-(2H-pyridin-2-id-3-yl)-1,2-benzothiazole)
SMILESCC(=O)C=C(C)O.CC(C)C(=O)C=C(O)C(C)C.CC(C)c1cc[c-]c(-c2nccc3cc(C(C)C)ccc23)c1.O=C(C=C(O)c1ccccc1)c1ccccc1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1nsc2ccccc12.[c-]1ccccc1-c1nsc2ccccc12.[c-]1ncc2ccccc2c1-c1noc2ccccc12.[c-]1ncccc1-c1nsc2ccccc12.[c-]1ncccc1-c1nsc2ccccc12
InChIInChI=1S/C21H22N.C16H9N2O.C15H12O2.2C13H8NS.2C12H7N2S.C9H16O2.C5H8O2.5Ir/c1-14(2)16-6-5-7-19(13-16)21-20-9-8-17(15(3)4)12-18(20)10-11-22-21;1-2-6-12-11(5-1)9-17-10-14(12)16-13-7-3-4-8-15(13)19-18-16;16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;2*1-2-6-10(7-3-1)13-11-8-4-5-9-12(11)15-14-13;2*1-2-6-11-10(5-1)12(14-15-11)9-4-3-7-13-8-9;1-6(2)8(10)5-9(11)7(3)4;1-4(6)3-5(2)7;;;;;/h5-6,8-15H,1-4H3;1-9H;1-11,16H;2*1-6,8-9H;2*1-7H;5-7,10H,1-4H3;3,6H,1-2H3;;;;;/q2*-1;;4*-1;;;;;;;
InChIKeyKIKOYGUFQSTZRL-UHFFFAOYSA-N
MW2818.46 g/mol
LogP30.44
Rot. Bonds15

About 5-hydroxy-2,6-dimethylhept-4-en-3-one;3-hydroxy-1,3-diphenylprop-2-en-1-one;4-hydroxypent-3-en-2-one;pentakis(iridium);3-(3H-isoquinolin-3-id-4-yl)-1,2-benzoxazole;bis(3-phenyl-1,2-benzothiazole);6-propan-2-yl-1-(3-propan-2-ylbenzene-6-id-1-yl)isoquinoline;bis(3-(2H-pyridin-2-id-3-yl)-1,2-benzothiazole)

5-hydroxy-2,6-dimethylhept-4-en-3-one;3-hydroxy-1,3-diphenylprop-2-en-1-one;4-hydroxypent-3-en-2-one;pentakis(iridium);3-(3H-isoquinolin-3-id-4-yl)-1,2-benzoxazole;bis(3-phenyl-1,2-benzothiazole);6-propan-2-yl-1-(3-propan-2-ylbenzene-6-id-1-yl)isoquinoline;bis(3-(2H-pyridin-2-id-3-yl)-1,2-benzothiazole) (PubChem CID 158106710) has the molecular formula C116H97Ir5N9O7S4-6 and a molecular weight of 2818.46 g/mol. Its IUPAC name is 5-hydroxy-2,6-dimethylhept-4-en-3-one;3-hydroxy-1,3-diphenylprop-2-en-1-one;4-hydroxypent-3-en-2-one;pentakis(iridium);3-(3H-isoquinolin-3-id-4-yl)-1,2-benzoxazole;bis(3-phenyl-1,2-benzothiazole);6-propan-2-yl-1-(3-propan-2-ylbenzene-6-id-1-yl)isoquinoline;bis(3-(2H-pyridin-2-id-3-yl)-1,2-benzothiazole).

Molecular Properties

Compound Name5-hydroxy-2,6-dimethylhept-4-en-3-one;3-hydroxy-1,3-diphenylprop-2-en-1-one;4-hydroxypent-3-en-2-one;pentakis(iridium);3-(3H-isoquinolin-3-id-4-yl)-1,2-benzoxazole;bis(3-phenyl-1,2-benzothiazole);6-propan-2-yl-1-(3-propan-2-ylbenzene-6-id-1-yl)isoquinoline;bis(3-(2H-pyridin-2-id-3-yl)-1,2-benzothiazole)
PubChem CID158106710
Molecular FormulaC116H97Ir5N9O7S4-6
Molecular Weight2818.46 g/mol
Exact Mass2820.46
IUPAC Name5-hydroxy-2,6-dimethylhept-4-en-3-one;3-hydroxy-1,3-diphenylprop-2-en-1-one;4-hydroxypent-3-en-2-one;pentakis(iridium);3-(3H-isoquinolin-3-id-4-yl)-1,2-benzoxazole;bis(3-phenyl-1,2-benzothiazole);6-propan-2-yl-1-(3-propan-2-ylbenzene-6-id-1-yl)isoquinoline;bis(3-(2H-pyridin-2-id-3-yl)-1,2-benzothiazole)
SMILESCC(=O)C=C(C)O.CC(C)C(=O)C=C(O)C(C)C.CC(C)c1cc[c-]c(-c2nccc3cc(C(C)C)ccc23)c1.O=C(C=C(O)c1ccccc1)c1ccccc1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1nsc2ccccc12.[c-]1ccccc1-c1nsc2ccccc12.[c-]1ncc2ccccc2c1-c1noc2ccccc12.[c-]1ncccc1-c1nsc2ccccc12.[c-]1ncccc1-c1nsc2ccccc12
InChIInChI=1S/C21H22N.C16H9N2O.C15H12O2.2C13H8NS.2C12H7N2S.C9H16O2.C5H8O2.5Ir/c1-14(2)16-6-5-7-19(13-16)21-20-9-8-17(15(3)4)12-18(20)10-11-22-21;1-2-6-12-11(5-1)9-17-10-14(12)16-13-7-3-4-8-15(13)19-18-16;16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;2*1-2-6-10(7-3-1)13-11-8-4-5-9-12(11)15-14-13;2*1-2-6-11-10(5-1)12(14-15-11)9-4-3-7-13-8-9;1-6(2)8(10)5-9(11)7(3)4;1-4(6)3-5(2)7;;;;;/h5-6,8-15H,1-4H3;1-9H;1-11,16H;2*1-6,8-9H;2*1-7H;5-7,10H,1-4H3;3,6H,1-2H3;;;;;/q2*-1;;4*-1;;;;;;;
InChIKeyKIKOYGUFQSTZRL-UHFFFAOYSA-N
XLogP30.44
TPSA241.05 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds15
Heavy Atoms141
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002818.46
LogP ≤ 530.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

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'}

Analyze 5-hydroxy-2,6-dimethylhept-4-en-3-one;3-hydroxy-1,3-diphenylprop-2-en-1-one;4-hydroxypent-3-en-2-one;pentakis(iridium);3-(3H-isoquinolin-3-id-4-yl)-1,2-benzoxazole;bis(3-phenyl-1,2-benzothiazole);6-propan-2-yl-1-(3-propan-2-ylbenzene-6-id-1-yl)isoquinoline;bis(3-(2H-pyridin-2-id-3-yl)-1,2-benzothiazole) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2,6-dimethylhept-4-en-3-one;3-hydroxy-1,3-diphenylprop-2-en-1-one;4-hydroxypent-3-en-2-one;pentakis(iridium);3-(3H-isoquinolin-3-id-4-yl)-1,2-benzoxazole;bis(3-phenyl-1,2-benzothiazole);6-propan-2-yl-1-(3-propan-2-ylbenzene-6-id-1-yl)isoquinoline;bis(3-(2H-pyridin-2-id-3-yl)-1,2-benzothiazole)?
The IUPAC name of 5-hydroxy-2,6-dimethylhept-4-en-3-one;3-hydroxy-1,3-diphenylprop-2-en-1-one;4-hydroxypent-3-en-2-one;pentakis(iridium);3-(3H-isoquinolin-3-id-4-yl)-1,2-benzoxazole;bis(3-phenyl-1,2-benzothiazole);6-propan-2-yl-1-(3-propan-2-ylbenzene-6-id-1-yl)isoquinoline;bis(3-(2H-pyridin-2-id-3-yl)-1,2-benzothiazole) (CID 158106710) is 5-hydroxy-2,6-dimethylhept-4-en-3-one;3-hydroxy-1,3-diphenylprop-2-en-1-one;4-hydroxypent-3-en-2-one;pentakis(iridium);3-(3H-isoquinolin-3-id-4-yl)-1,2-benzoxazole;bis(3-phenyl-1,2-benzothiazole);6-propan-2-yl-1-(3-propan-2-ylbenzene-6-id-1-yl)isoquinoline;bis(3-(2H-pyridin-2-id-3-yl)-1,2-benzothiazole).
What is the SMILES notation for 5-hydroxy-2,6-dimethylhept-4-en-3-one;3-hydroxy-1,3-diphenylprop-2-en-1-one;4-hydroxypent-3-en-2-one;pentakis(iridium);3-(3H-isoquinolin-3-id-4-yl)-1,2-benzoxazole;bis(3-phenyl-1,2-benzothiazole);6-propan-2-yl-1-(3-propan-2-ylbenzene-6-id-1-yl)isoquinoline;bis(3-(2H-pyridin-2-id-3-yl)-1,2-benzothiazole)?
The canonical SMILES for 5-hydroxy-2,6-dimethylhept-4-en-3-one;3-hydroxy-1,3-diphenylprop-2-en-1-one;4-hydroxypent-3-en-2-one;pentakis(iridium);3-(3H-isoquinolin-3-id-4-yl)-1,2-benzoxazole;bis(3-phenyl-1,2-benzothiazole);6-propan-2-yl-1-(3-propan-2-ylbenzene-6-id-1-yl)isoquinoline;bis(3-(2H-pyridin-2-id-3-yl)-1,2-benzothiazole) is CC(=O)C=C(C)O.CC(C)C(=O)C=C(O)C(C)C.CC(C)c1cc[c-]c(-c2nccc3cc(C(C)C)ccc23)c1.O=C(C=C(O)c1ccccc1)c1ccccc1.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1nsc2ccccc12.[c-]1ccccc1-c1nsc2ccccc12.[c-]1ncc2ccccc2c1-c1noc2ccccc12.[c-]1ncccc1-c1nsc2ccccc12.[c-]1ncccc1-c1nsc2ccccc12.
What is the InChIKey of 5-hydroxy-2,6-dimethylhept-4-en-3-one;3-hydroxy-1,3-diphenylprop-2-en-1-one;4-hydroxypent-3-en-2-one;pentakis(iridium);3-(3H-isoquinolin-3-id-4-yl)-1,2-benzoxazole;bis(3-phenyl-1,2-benzothiazole);6-propan-2-yl-1-(3-propan-2-ylbenzene-6-id-1-yl)isoquinoline;bis(3-(2H-pyridin-2-id-3-yl)-1,2-benzothiazole)?
The InChIKey is KIKOYGUFQSTZRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N.C16H9N2O.C15H12O2.2C13H8NS.2C12H7N2S.C9H16O2.C5H8O2.5Ir/c1-14(2)16-6-5-7-19(13-16)21-20-9-8-17(15(3)4)12-18(20)10-11-22-21;1-2-6-12-11(5-1)9-17-10-14(12)16-13-7-3-4-8-15(13)19-18-16;16-14(12-7-3-1-4-8-12)11-15(17)13-9-5-2-6-10-13;2*1-2-6-10(7-3-1)13-11-8-4-5-9-12(11)15-14-13;2*1-2-6-11-10(5-1)12(14-15-11)9-4-3-7-13-8-9;1-6(2)8(10)5-9(11)7(3)4;1-4(6)3-5(2)7;;;;;/h5-6,8-15H,1-4H3;1-9H;1-11,16H;2*1-6,8-9H;2*1-7H;5-7,10H,1-4H3;3,6H,1-2H3;;;;;/q2*-1;;4*-1;;;;;;;.
What are the key properties of 5-hydroxy-2,6-dimethylhept-4-en-3-one;3-hydroxy-1,3-diphenylprop-2-en-1-one;4-hydroxypent-3-en-2-one;pentakis(iridium);3-(3H-isoquinolin-3-id-4-yl)-1,2-benzoxazole;bis(3-phenyl-1,2-benzothiazole);6-propan-2-yl-1-(3-propan-2-ylbenzene-6-id-1-yl)isoquinoline;bis(3-(2H-pyridin-2-id-3-yl)-1,2-benzothiazole)?
5-hydroxy-2,6-dimethylhept-4-en-3-one;3-hydroxy-1,3-diphenylprop-2-en-1-one;4-hydroxypent-3-en-2-one;pentakis(iridium);3-(3H-isoquinolin-3-id-4-yl)-1,2-benzoxazole;bis(3-phenyl-1,2-benzothiazole);6-propan-2-yl-1-(3-propan-2-ylbenzene-6-id-1-yl)isoquinoline;bis(3-(2H-pyridin-2-id-3-yl)-1,2-benzothiazole) has a molecular weight of 2818.46 g/mol, XLogP of 30.44, 15 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2,6-dimethylhept-4-en-3-one;3-hydroxy-1,3-diphenylprop-2-en-1-one;4-hydroxypent-3-en-2-one;pentakis(iridium);3-(3H-isoquinolin-3-id-4-yl)-1,2-benzoxazole;bis(3-phenyl-1,2-benzothiazole);6-propan-2-yl-1-(3-propan-2-ylbenzene-6-id-1-yl)isoquinoline;bis(3-(2H-pyridin-2-id-3-yl)-1,2-benzothiazole) is sourced from PubChem (CID 158106710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).