4-(3,5-dimethylbenzene-6-id-1-yl)-11-propan-2-yl-7,8,9,10-tetrahydronaphtho[1,2-h]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium

C41H52IrNO2- — CID 162451978

IUPAC4-(3,5-dimethylbenzene-6-id-1-yl)-11-propan-2-yl-7,8,9,10-tetrahydronaphtho[1,2-h]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.Cc1[c-]c(-c2nccc3cc(C(C)C)c4c5c(ccc4c23)CCCC5)cc(C)c1.[Ir]
InChIInChI=1S/C28H28N.C13H24O2.Ir/c1-17(2)25-16-21-11-12-29-28(22-14-18(3)13-19(4)15-22)26(21)24-10-9-20-7-5-6-8-23(20)27(24)25;1-7-12(3,4)10(14)9-11(15)13(5,6)8-2;/h9-14,16-17H,5-8H2,1-4H3;9,14H,7-8H2,1-6H3;/q-1;;/b;10-9-;
InChIKeyMLIJLJZUZFGHBW-MEILSSRFSA-N
MW783.09 g/mol
LogP11.34
Rot. Bonds7

About 4-(3,5-dimethylbenzene-6-id-1-yl)-11-propan-2-yl-7,8,9,10-tetrahydronaphtho[1,2-h]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium

4-(3,5-dimethylbenzene-6-id-1-yl)-11-propan-2-yl-7,8,9,10-tetrahydronaphtho[1,2-h]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium (PubChem CID 162451978) has the molecular formula C41H52IrNO2- and a molecular weight of 783.09 g/mol. Its IUPAC name is 4-(3,5-dimethylbenzene-6-id-1-yl)-11-propan-2-yl-7,8,9,10-tetrahydronaphtho[1,2-h]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium.

Molecular Properties

Compound Name4-(3,5-dimethylbenzene-6-id-1-yl)-11-propan-2-yl-7,8,9,10-tetrahydronaphtho[1,2-h]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium
PubChem CID162451978
Molecular FormulaC41H52IrNO2-
Molecular Weight783.09 g/mol
Exact Mass783.36
IUPAC Name4-(3,5-dimethylbenzene-6-id-1-yl)-11-propan-2-yl-7,8,9,10-tetrahydronaphtho[1,2-h]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.Cc1[c-]c(-c2nccc3cc(C(C)C)c4c5c(ccc4c23)CCCC5)cc(C)c1.[Ir]
InChIInChI=1S/C28H28N.C13H24O2.Ir/c1-17(2)25-16-21-11-12-29-28(22-14-18(3)13-19(4)15-22)26(21)24-10-9-20-7-5-6-8-23(20)27(24)25;1-7-12(3,4)10(14)9-11(15)13(5,6)8-2;/h9-14,16-17H,5-8H2,1-4H3;9,14H,7-8H2,1-6H3;/q-1;;/b;10-9-;
InChIKeyMLIJLJZUZFGHBW-MEILSSRFSA-N
XLogP11.34
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.09
LogP ≤ 511.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(3,5-dimethylbenzene-6-id-1-yl)-11-propan-2-yl-7,8,9,10-tetrahydronaphtho[1,2-h]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium with MolForge

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Related Compounds

4-(3,5-dimethylbenzene-6-id-1-yl)-8-methyl-11-phenylnaphtho[1,2-h]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium
CID 162451996
6-cyclopentyl-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium
CID 166026548
6-(1-cyclohexylethyl)-1-(3,5-dimethylbenzene-6-id-1-yl)isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium
CID 153474956
1-(3,5-dimethylbenzene-6-id-1-yl)-4,5,8-trimethylbenzo[h]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium
CID 162451975
4-(3,5-dimethylbenzene-6-id-1-yl)-8,10-dimethyl-2-propan-2-ylbenzo[h]quinazoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium
CID 162693297
8-tert-butyl-4-(3,5-dimethylbenzene-6-id-1-yl)-10-methyl-2-propan-2-ylbenzo[h]quinazoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium
CID 162692636
4-(3,5-dimethylbenzene-6-id-1-yl)-9-fluoro-7-methylbenzo[f]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium
CID 154589479
6-butan-2-yl-1-(3,5-dimethylbenzene-6-id-1-yl)-7-propan-2-ylisoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 153437034
4-(3,5-dimethylbenzene-6-id-1-yl)-10-methyl-8-(2-methylpropyl)benzo[h]quinazoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium
CID 162692902
1-(3,5-dimethylbenzene-6-id-1-yl)oxy-5-methyl-6-propan-2-ylisoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium
CID 153460491
4-(3,5-dimethylbenzene-6-id-1-yl)-10-methyl-2-propan-2-ylbenzo[h]quinazoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium
CID 162692664
1-(3,5-dimethylbenzene-6-id-1-yl)-6-(trifluoromethyl)benzo[h]isoquinoline;(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium
CID 155620611

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethylbenzene-6-id-1-yl)-11-propan-2-yl-7,8,9,10-tetrahydronaphtho[1,2-h]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium?
The IUPAC name of 4-(3,5-dimethylbenzene-6-id-1-yl)-11-propan-2-yl-7,8,9,10-tetrahydronaphtho[1,2-h]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium (CID 162451978) is 4-(3,5-dimethylbenzene-6-id-1-yl)-11-propan-2-yl-7,8,9,10-tetrahydronaphtho[1,2-h]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium.
What is the SMILES notation for 4-(3,5-dimethylbenzene-6-id-1-yl)-11-propan-2-yl-7,8,9,10-tetrahydronaphtho[1,2-h]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium?
The canonical SMILES for 4-(3,5-dimethylbenzene-6-id-1-yl)-11-propan-2-yl-7,8,9,10-tetrahydronaphtho[1,2-h]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.Cc1[c-]c(-c2nccc3cc(C(C)C)c4c5c(ccc4c23)CCCC5)cc(C)c1.[Ir].
What is the InChIKey of 4-(3,5-dimethylbenzene-6-id-1-yl)-11-propan-2-yl-7,8,9,10-tetrahydronaphtho[1,2-h]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium?
The InChIKey is MLIJLJZUZFGHBW-MEILSSRFSA-N. The full InChI is InChI=1S/C28H28N.C13H24O2.Ir/c1-17(2)25-16-21-11-12-29-28(22-14-18(3)13-19(4)15-22)26(21)24-10-9-20-7-5-6-8-23(20)27(24)25;1-7-12(3,4)10(14)9-11(15)13(5,6)8-2;/h9-14,16-17H,5-8H2,1-4H3;9,14H,7-8H2,1-6H3;/q-1;;/b;10-9-;.
What are the key properties of 4-(3,5-dimethylbenzene-6-id-1-yl)-11-propan-2-yl-7,8,9,10-tetrahydronaphtho[1,2-h]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium?
4-(3,5-dimethylbenzene-6-id-1-yl)-11-propan-2-yl-7,8,9,10-tetrahydronaphtho[1,2-h]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium has a molecular weight of 783.09 g/mol, XLogP of 11.34, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethylbenzene-6-id-1-yl)-11-propan-2-yl-7,8,9,10-tetrahydronaphtho[1,2-h]isoquinoline;(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium is sourced from PubChem (CID 162451978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).