4-(3,5-dimethylbenzene-6-id-1-yl)-9-methylindeno[2,1-f]isoquinolin-11-one;(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium

C34H34IrNO3- — CID 154625648

IUPAC4-(3,5-dimethylbenzene-6-id-1-yl)-9-methylindeno[2,1-f]isoquinolin-11-one;(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium
SMILESCC(C)C(=O)/C=C(\O)C(C)C.Cc1[c-]c(-c2nccc3c4c(ccc23)-c2ccc(C)cc2C4=O)cc(C)c1.[Ir]
InChIInChI=1S/C25H18NO.C9H16O2.Ir/c1-14-4-5-18-19-6-7-21-20(23(19)25(27)22(18)13-14)8-9-26-24(21)17-11-15(2)10-16(3)12-17;1-6(2)8(10)5-9(11)7(3)4;/h4-11,13H,1-3H3;5-7,10H,1-4H3;/q-1;;/b;8-5-;
InChIKeyFWHADBSDOHXBGD-QBBOVCHSSA-N
MW696.87 g/mol
LogP8.15
Rot. Bonds4

About 4-(3,5-dimethylbenzene-6-id-1-yl)-9-methylindeno[2,1-f]isoquinolin-11-one;(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium

4-(3,5-dimethylbenzene-6-id-1-yl)-9-methylindeno[2,1-f]isoquinolin-11-one;(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium (PubChem CID 154625648) has the molecular formula C34H34IrNO3- and a molecular weight of 696.87 g/mol. Its IUPAC name is 4-(3,5-dimethylbenzene-6-id-1-yl)-9-methylindeno[2,1-f]isoquinolin-11-one;(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium.

Molecular Properties

Compound Name4-(3,5-dimethylbenzene-6-id-1-yl)-9-methylindeno[2,1-f]isoquinolin-11-one;(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium
PubChem CID154625648
Molecular FormulaC34H34IrNO3-
Molecular Weight696.87 g/mol
Exact Mass697.22
IUPAC Name4-(3,5-dimethylbenzene-6-id-1-yl)-9-methylindeno[2,1-f]isoquinolin-11-one;(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium
SMILESCC(C)C(=O)/C=C(\O)C(C)C.Cc1[c-]c(-c2nccc3c4c(ccc23)-c2ccc(C)cc2C4=O)cc(C)c1.[Ir]
InChIInChI=1S/C25H18NO.C9H16O2.Ir/c1-14-4-5-18-19-6-7-21-20(23(19)25(27)22(18)13-14)8-9-26-24(21)17-11-15(2)10-16(3)12-17;1-6(2)8(10)5-9(11)7(3)4;/h4-11,13H,1-3H3;5-7,10H,1-4H3;/q-1;;/b;8-5-;
InChIKeyFWHADBSDOHXBGD-QBBOVCHSSA-N
XLogP8.15
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.87
LogP ≤ 58.15
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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Related Compounds

1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium
CID 153438234
4-(3,5-dimethylbenzene-6-id-1-yl)indeno[1,2-f]isoquinolin-7-one;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 154625570
7-(3,5-dimethylbenzene-6-id-1-yl)-1,1,4,4-tetramethyl-2,3-dihydro-[1,4]disilino[2,3-f]isoquinoline;(Z)-6-hydroxy-2,8-dimethyl-3,7-di(propan-2-yl)non-5-en-4-one;iridium
CID 162488835
1-(3,5-dimethylbenzene-6-id-1-yl)indeno[2,1-c]pyridin-9-one;3-(3,5-dimethylbenzene-6-id-1-yl)indeno[1,2-c]pyridin-5-one;3-(3,5-dimethylbenzene-6-id-1-yl)indeno[2,1-c]pyridin-9-one;tris(4-hydroxypent-3-en-2-one);tris(iridium)
CID 159107091
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-7-fluorobenzo[f]isoquinoline;iridium
CID 154589556
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;[4-(3,5-dimethylbenzene-6-id-1-yl)-7-fluorobenzo[f]isoquinolin-8-yl]-trimethylgermane;iridium
CID 169078275
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;4-(3,5-dimethylbenzene-6-id-1-yl)-9-(trifluoromethyl)benzo[f]isoquinoline;iridium
CID 155619413
5-(3,5-dimethylbenzene-6-id-1-yl)indeno[1,2-c]isoquinolin-11-one;5-(3,5-dimethylbenzene-6-id-1-yl)-9-methylindeno[2,1-c]isoquinolin-7-one;tetrakis(6-hydroxy-2,8-dimethylnon-5-en-4-one);tetrakis(iridium);9-methyl-5-phenylindeno[2,1-c]isoquinolin-7-one;5-phenylindeno[1,2-c]isoquinolin-11-one
CID 160725517
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;7-(3,5-dimethylbenzene-6-id-1-yl)-4-(4,4-dimethylcyclohexyl)-1,8-phenanthroline;iridium
CID 156667260
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;1-(3,5-dimethylbenzene-6-id-1-yl)-8-fluoro-7-phenyl-[1]benzoselenolo[2,3-c]pyridine;iridium
CID 168736858
4-(3,5-dimethylbenzene-6-id-1-yl)-3,7-phenanthroline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 168852713
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;bis([1-(3,5-dimethylbenzene-6-id-1-yl)isoquinolin-6-yl]-trimethylsilane);iridium
CID 155638334

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethylbenzene-6-id-1-yl)-9-methylindeno[2,1-f]isoquinolin-11-one;(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium?
The IUPAC name of 4-(3,5-dimethylbenzene-6-id-1-yl)-9-methylindeno[2,1-f]isoquinolin-11-one;(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium (CID 154625648) is 4-(3,5-dimethylbenzene-6-id-1-yl)-9-methylindeno[2,1-f]isoquinolin-11-one;(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium.
What is the SMILES notation for 4-(3,5-dimethylbenzene-6-id-1-yl)-9-methylindeno[2,1-f]isoquinolin-11-one;(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium?
The canonical SMILES for 4-(3,5-dimethylbenzene-6-id-1-yl)-9-methylindeno[2,1-f]isoquinolin-11-one;(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium is CC(C)C(=O)/C=C(\O)C(C)C.Cc1[c-]c(-c2nccc3c4c(ccc23)-c2ccc(C)cc2C4=O)cc(C)c1.[Ir].
What is the InChIKey of 4-(3,5-dimethylbenzene-6-id-1-yl)-9-methylindeno[2,1-f]isoquinolin-11-one;(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium?
The InChIKey is FWHADBSDOHXBGD-QBBOVCHSSA-N. The full InChI is InChI=1S/C25H18NO.C9H16O2.Ir/c1-14-4-5-18-19-6-7-21-20(23(19)25(27)22(18)13-14)8-9-26-24(21)17-11-15(2)10-16(3)12-17;1-6(2)8(10)5-9(11)7(3)4;/h4-11,13H,1-3H3;5-7,10H,1-4H3;/q-1;;/b;8-5-;.
What are the key properties of 4-(3,5-dimethylbenzene-6-id-1-yl)-9-methylindeno[2,1-f]isoquinolin-11-one;(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium?
4-(3,5-dimethylbenzene-6-id-1-yl)-9-methylindeno[2,1-f]isoquinolin-11-one;(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium has a molecular weight of 696.87 g/mol, XLogP of 8.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethylbenzene-6-id-1-yl)-9-methylindeno[2,1-f]isoquinolin-11-one;(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium is sourced from PubChem (CID 154625648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).