(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;7,7-difluoro-1-(2-methyl-3H-dibenzofuran-3-id-4-yl)-8,9-dihydro-6H-benzo[g]isoquinoline;iridium

C41H46F2IrNO3- — CID 165383607

IUPAC(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;7,7-difluoro-1-(2-methyl-3H-dibenzofuran-3-id-4-yl)-8,9-dihydro-6H-benzo[g]isoquinoline;iridium
SMILESCCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.Cc1[c-]c(-c2nccc3cc4c(cc23)CCC(F)(F)C4)c2oc3ccccc3c2c1.[Ir]
InChIInChI=1S/C26H18F2NO.C15H28O2.Ir/c1-15-10-21-19-4-2-3-5-23(19)30-25(21)22(11-15)24-20-13-16-6-8-26(27,28)14-18(16)12-17(20)7-9-29-24;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h2-5,7,9-10,12-13H,6,8,14H2,1H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;
InChIKeyCELJMIWTLYSKRT-SWPBDETKSA-N
MW831.04 g/mol
LogP11.68
Rot. Bonds8

About (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;7,7-difluoro-1-(2-methyl-3H-dibenzofuran-3-id-4-yl)-8,9-dihydro-6H-benzo[g]isoquinoline;iridium

(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;7,7-difluoro-1-(2-methyl-3H-dibenzofuran-3-id-4-yl)-8,9-dihydro-6H-benzo[g]isoquinoline;iridium (PubChem CID 165383607) has the molecular formula C41H46F2IrNO3- and a molecular weight of 831.04 g/mol. Its IUPAC name is (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;7,7-difluoro-1-(2-methyl-3H-dibenzofuran-3-id-4-yl)-8,9-dihydro-6H-benzo[g]isoquinoline;iridium.

Molecular Properties

Compound Name(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;7,7-difluoro-1-(2-methyl-3H-dibenzofuran-3-id-4-yl)-8,9-dihydro-6H-benzo[g]isoquinoline;iridium
PubChem CID165383607
Molecular FormulaC41H46F2IrNO3-
Molecular Weight831.04 g/mol
Exact Mass831.31
IUPAC Name(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;7,7-difluoro-1-(2-methyl-3H-dibenzofuran-3-id-4-yl)-8,9-dihydro-6H-benzo[g]isoquinoline;iridium
SMILESCCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.Cc1[c-]c(-c2nccc3cc4c(cc23)CCC(F)(F)C4)c2oc3ccccc3c2c1.[Ir]
InChIInChI=1S/C26H18F2NO.C15H28O2.Ir/c1-15-10-21-19-4-2-3-5-23(19)30-25(21)22(11-15)24-20-13-16-6-8-26(27,28)14-18(16)12-17(20)7-9-29-24;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h2-5,7,9-10,12-13H,6,8,14H2,1H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;
InChIKeyCELJMIWTLYSKRT-SWPBDETKSA-N
XLogP11.68
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.04
LogP ≤ 511.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;7,7-difluoro-1-(2-methyl-3H-dibenzofuran-3-id-4-yl)-8,9-dihydro-6H-benzo[g]isoquinoline;iridium with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;7,7-difluoro-1-(2-methyl-3H-dibenzofuran-3-id-4-yl)-8,9-dihydro-6H-benzo[g]isoquinoline;iridium?
The IUPAC name of (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;7,7-difluoro-1-(2-methyl-3H-dibenzofuran-3-id-4-yl)-8,9-dihydro-6H-benzo[g]isoquinoline;iridium (CID 165383607) is (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;7,7-difluoro-1-(2-methyl-3H-dibenzofuran-3-id-4-yl)-8,9-dihydro-6H-benzo[g]isoquinoline;iridium.
What is the SMILES notation for (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;7,7-difluoro-1-(2-methyl-3H-dibenzofuran-3-id-4-yl)-8,9-dihydro-6H-benzo[g]isoquinoline;iridium?
The canonical SMILES for (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;7,7-difluoro-1-(2-methyl-3H-dibenzofuran-3-id-4-yl)-8,9-dihydro-6H-benzo[g]isoquinoline;iridium is CCC(C)(CC)C(=O)/C=C(\O)C(C)(CC)CC.Cc1[c-]c(-c2nccc3cc4c(cc23)CCC(F)(F)C4)c2oc3ccccc3c2c1.[Ir].
What is the InChIKey of (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;7,7-difluoro-1-(2-methyl-3H-dibenzofuran-3-id-4-yl)-8,9-dihydro-6H-benzo[g]isoquinoline;iridium?
The InChIKey is CELJMIWTLYSKRT-SWPBDETKSA-N. The full InChI is InChI=1S/C26H18F2NO.C15H28O2.Ir/c1-15-10-21-19-4-2-3-5-23(19)30-25(21)22(11-15)24-20-13-16-6-8-26(27,28)14-18(16)12-17(20)7-9-29-24;1-7-14(5,8-2)12(16)11-13(17)15(6,9-3)10-4;/h2-5,7,9-10,12-13H,6,8,14H2,1H3;11,16H,7-10H2,1-6H3;/q-1;;/b;12-11-;.
What are the key properties of (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;7,7-difluoro-1-(2-methyl-3H-dibenzofuran-3-id-4-yl)-8,9-dihydro-6H-benzo[g]isoquinoline;iridium?
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;7,7-difluoro-1-(2-methyl-3H-dibenzofuran-3-id-4-yl)-8,9-dihydro-6H-benzo[g]isoquinoline;iridium has a molecular weight of 831.04 g/mol, XLogP of 11.68, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;7,7-difluoro-1-(2-methyl-3H-dibenzofuran-3-id-4-yl)-8,9-dihydro-6H-benzo[g]isoquinoline;iridium is sourced from PubChem (CID 165383607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).