1-cyclohexyl-3-(phenoxy)isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium

C34H44IrNO3- — CID 153460566

IUPAC1-cyclohexyl-3-(phenoxy)isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium
SMILESCCC(C)(C)C(=O)/C=C(\O)C(C)(C)CC.[Ir].[c-]1ccccc1Oc1cc2ccccc2c(C2CCCCC2)n1
InChIInChI=1S/C21H20NO.C13H24O2.Ir/c1-3-9-16(10-4-1)21-19-14-8-7-11-17(19)15-20(22-21)23-18-12-5-2-6-13-18;1-7-12(3,4)10(14)9-11(15)13(5,6)8-2;/h2,5-8,11-12,14-16H,1,3-4,9-10H2;9,14H,7-8H2,1-6H3;/q-1;;/b;10-9-;
InChIKeyMFKKSZASTNRAKN-MEILSSRFSA-N
MW706.95 g/mol
LogP9.74
Rot. Bonds8

About 1-cyclohexyl-3-(phenoxy)isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium

1-cyclohexyl-3-(phenoxy)isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium (PubChem CID 153460566) has the molecular formula C34H44IrNO3- and a molecular weight of 706.95 g/mol. Its IUPAC name is 1-cyclohexyl-3-(phenoxy)isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium.

Molecular Properties

Compound Name1-cyclohexyl-3-(phenoxy)isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium
PubChem CID153460566
Molecular FormulaC34H44IrNO3-
Molecular Weight706.95 g/mol
Exact Mass707.30
IUPAC Name1-cyclohexyl-3-(phenoxy)isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium
SMILESCCC(C)(C)C(=O)/C=C(\O)C(C)(C)CC.[Ir].[c-]1ccccc1Oc1cc2ccccc2c(C2CCCCC2)n1
InChIInChI=1S/C21H20NO.C13H24O2.Ir/c1-3-9-16(10-4-1)21-19-14-8-7-11-17(19)15-20(22-21)23-18-12-5-2-6-13-18;1-7-12(3,4)10(14)9-11(15)13(5,6)8-2;/h2,5-8,11-12,14-16H,1,3-4,9-10H2;9,14H,7-8H2,1-6H3;/q-1;;/b;10-9-;
InChIKeyMFKKSZASTNRAKN-MEILSSRFSA-N
XLogP9.74
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.95
LogP ≤ 59.74
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-(phenoxy)isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium?
The IUPAC name of 1-cyclohexyl-3-(phenoxy)isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium (CID 153460566) is 1-cyclohexyl-3-(phenoxy)isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium.
What is the SMILES notation for 1-cyclohexyl-3-(phenoxy)isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium?
The canonical SMILES for 1-cyclohexyl-3-(phenoxy)isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium is CCC(C)(C)C(=O)/C=C(\O)C(C)(C)CC.[Ir].[c-]1ccccc1Oc1cc2ccccc2c(C2CCCCC2)n1.
What is the InChIKey of 1-cyclohexyl-3-(phenoxy)isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium?
The InChIKey is MFKKSZASTNRAKN-MEILSSRFSA-N. The full InChI is InChI=1S/C21H20NO.C13H24O2.Ir/c1-3-9-16(10-4-1)21-19-14-8-7-11-17(19)15-20(22-21)23-18-12-5-2-6-13-18;1-7-12(3,4)10(14)9-11(15)13(5,6)8-2;/h2,5-8,11-12,14-16H,1,3-4,9-10H2;9,14H,7-8H2,1-6H3;/q-1;;/b;10-9-;.
What are the key properties of 1-cyclohexyl-3-(phenoxy)isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium?
1-cyclohexyl-3-(phenoxy)isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium has a molecular weight of 706.95 g/mol, XLogP of 9.74, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-(phenoxy)isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium is sourced from PubChem (CID 153460566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).