1-cyclopentyl-4-methanidyl-3-[2-(2-methylpropyl)-3H-dibenzofuran-3-id-4-yl]benzo[f]quinolin-4-ium;(Z)-4-hydroxypent-3-en-2-one;iridium

C40H40IrNO3- — CID 156677654

IUPAC1-cyclopentyl-4-methanidyl-3-[2-(2-methylpropyl)-3H-dibenzofuran-3-id-4-yl]benzo[f]quinolin-4-ium;(Z)-4-hydroxypent-3-en-2-one;iridium
SMILESCC(=O)/C=C(/C)O.[CH2-][n+]1c(-c2[c-]c(CC(C)C)cc3c2oc2ccccc23)cc(C2CCCC2)c2c3ccccc3ccc21.[Ir]
InChIInChI=1S/C35H32NO.C5H8O2.Ir/c1-22(2)18-23-19-29-27-14-8-9-15-33(27)37-35(29)30(20-23)32-21-28(24-10-4-5-11-24)34-26-13-7-6-12-25(26)16-17-31(34)36(32)3;1-4(6)3-5(2)7;/h6-9,12-17,19,21-22,24H,3-5,10-11,18H2,1-2H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyGKUOLKDJSXCDBF-LWFKIUJUSA-N
MW774.98 g/mol
LogP10.18
Rot. Bonds5

About 1-cyclopentyl-4-methanidyl-3-[2-(2-methylpropyl)-3H-dibenzofuran-3-id-4-yl]benzo[f]quinolin-4-ium;(Z)-4-hydroxypent-3-en-2-one;iridium

1-cyclopentyl-4-methanidyl-3-[2-(2-methylpropyl)-3H-dibenzofuran-3-id-4-yl]benzo[f]quinolin-4-ium;(Z)-4-hydroxypent-3-en-2-one;iridium (PubChem CID 156677654) has the molecular formula C40H40IrNO3- and a molecular weight of 774.98 g/mol. Its IUPAC name is 1-cyclopentyl-4-methanidyl-3-[2-(2-methylpropyl)-3H-dibenzofuran-3-id-4-yl]benzo[f]quinolin-4-ium;(Z)-4-hydroxypent-3-en-2-one;iridium.

Molecular Properties

Compound Name1-cyclopentyl-4-methanidyl-3-[2-(2-methylpropyl)-3H-dibenzofuran-3-id-4-yl]benzo[f]quinolin-4-ium;(Z)-4-hydroxypent-3-en-2-one;iridium
PubChem CID156677654
Molecular FormulaC40H40IrNO3-
Molecular Weight774.98 g/mol
Exact Mass775.26
IUPAC Name1-cyclopentyl-4-methanidyl-3-[2-(2-methylpropyl)-3H-dibenzofuran-3-id-4-yl]benzo[f]quinolin-4-ium;(Z)-4-hydroxypent-3-en-2-one;iridium
SMILESCC(=O)/C=C(/C)O.[CH2-][n+]1c(-c2[c-]c(CC(C)C)cc3c2oc2ccccc23)cc(C2CCCC2)c2c3ccccc3ccc21.[Ir]
InChIInChI=1S/C35H32NO.C5H8O2.Ir/c1-22(2)18-23-19-29-27-14-8-9-15-33(27)37-35(29)30(20-23)32-21-28(24-10-4-5-11-24)34-26-13-7-6-12-25(26)16-17-31(34)36(32)3;1-4(6)3-5(2)7;/h6-9,12-17,19,21-22,24H,3-5,10-11,18H2,1-2H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyGKUOLKDJSXCDBF-LWFKIUJUSA-N
XLogP10.18
TPSA54.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500774.98
LogP ≤ 510.18
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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-cyclopentyl-4-methanidyl-3-[2-(2-methylpropyl)-3H-dibenzofuran-3-id-4-yl]benzo[f]quinolin-4-ium;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 156677612
1-cyclopentyl-4-methanidyl-3-[2-(2-methylpropyl)-3H-dibenzofuran-3-id-4-yl]benzo[f]quinolin-4-ium;tetrakis(3,7-diethyl-6-hydroxynon-5-en-4-one);tetrakis(iridium);[4-methanidyl-3-[2-(2-methylpropyl)-3H-dibenzofuran-3-id-4-yl]benzo[f]quinolin-4-ium-1-yl]-trimethylgermane;[4-methanidyl-3-[2-(2-methylpropyl)-3H-dibenzofuran-3-id-4-yl]benzo[f]quinolin-4-ium-1-yl]-trimethylsilane;4-methanidyl-1-(2-methylpropyl)-3-[2-(2-methylpropyl)-3H-dibenzofuran-3-id-4-yl]benzo[f]quinolin-4-ium
CID 161163515
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;4-methanidyl-3-[2-(2-methylpropyl)-3H-dibenzofuran-3-id-4-yl]benzo[f]quinolin-4-ium
CID 156677710
(Z)-4-hydroxypent-3-en-2-one;iridium;4-methanidyl-3-(2-methyl-3H-dibenzofuran-3-id-4-yl)benzo[f]quinolin-4-ium
CID 156677737
1-cyclopentyl-4-methanidyl-3-(2-methyl-3H-dibenzothiophen-3-id-4-yl)benzo[f]quinolin-4-ium;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);4-methanidyl-3-(2-methyl-3H-dibenzothiophen-3-id-4-yl)benzo[f]quinolin-4-ium;4-methanidyl-3-(2-methyl-3H-dibenzothiophen-3-id-4-yl)-1-(2-methylpropyl)benzo[f]quinolin-4-ium;4-methanidyl-3-(2-methyl-3H-dibenzothiophen-3-id-4-yl)-1-phenylbenzo[f]quinolin-4-ium
CID 160904383
1-cyclopentyl-3-(2-methyl-3H-dibenzofuran-3-id-4-yl)benzo[f]quinoline;tris(3,7-diethyl-6-hydroxynon-5-en-4-one);tris(iridium);3-(2-methyl-3H-dibenzofuran-3-id-4-yl)-1-(2-methylpropyl)benzo[f]quinoline;3-(2-methyl-3H-dibenzofuran-3-id-4-yl)-1-phenylbenzo[f]quinoline
CID 161461301
1-cyclopentyl-4-methanidyl-3-(2-methyl-3H-dibenzothiophen-3-id-4-yl)benzo[f]quinolin-4-ium;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 156677740
(Z)-4-hydroxypent-3-en-2-one;iridium;4-methanidyl-3-(2-methyl-3H-dibenzothiophen-3-id-4-yl)-1-phenylbenzo[f]quinolin-4-ium
CID 156677742
6-cyclopentyl-4-cyclopropyl-1-(2-methyl-3H-dibenzofuran-3-id-4-yl)isoquinoline;(Z)-6-hydroxy-2,8-dimethylnon-5-en-4-one;iridium
CID 167337828
3-(3H-dibenzofuran-3-id-4-yl)-4-methanidylbenzo[f]quinolin-4-ium;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 156677649
2-(4-cyclohexyl-1H-naphthalen-1-id-2-yl)-4-methylpyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 153311980
5-cyclobutyl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;5-cycloheptyl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;5-cyclohexyl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;5-cyclopentyl-2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium)
CID 158485270

Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-4-methanidyl-3-[2-(2-methylpropyl)-3H-dibenzofuran-3-id-4-yl]benzo[f]quinolin-4-ium;(Z)-4-hydroxypent-3-en-2-one;iridium?
The IUPAC name of 1-cyclopentyl-4-methanidyl-3-[2-(2-methylpropyl)-3H-dibenzofuran-3-id-4-yl]benzo[f]quinolin-4-ium;(Z)-4-hydroxypent-3-en-2-one;iridium (CID 156677654) is 1-cyclopentyl-4-methanidyl-3-[2-(2-methylpropyl)-3H-dibenzofuran-3-id-4-yl]benzo[f]quinolin-4-ium;(Z)-4-hydroxypent-3-en-2-one;iridium.
What is the SMILES notation for 1-cyclopentyl-4-methanidyl-3-[2-(2-methylpropyl)-3H-dibenzofuran-3-id-4-yl]benzo[f]quinolin-4-ium;(Z)-4-hydroxypent-3-en-2-one;iridium?
The canonical SMILES for 1-cyclopentyl-4-methanidyl-3-[2-(2-methylpropyl)-3H-dibenzofuran-3-id-4-yl]benzo[f]quinolin-4-ium;(Z)-4-hydroxypent-3-en-2-one;iridium is CC(=O)/C=C(/C)O.[CH2-][n+]1c(-c2[c-]c(CC(C)C)cc3c2oc2ccccc23)cc(C2CCCC2)c2c3ccccc3ccc21.[Ir].
What is the InChIKey of 1-cyclopentyl-4-methanidyl-3-[2-(2-methylpropyl)-3H-dibenzofuran-3-id-4-yl]benzo[f]quinolin-4-ium;(Z)-4-hydroxypent-3-en-2-one;iridium?
The InChIKey is GKUOLKDJSXCDBF-LWFKIUJUSA-N. The full InChI is InChI=1S/C35H32NO.C5H8O2.Ir/c1-22(2)18-23-19-29-27-14-8-9-15-33(27)37-35(29)30(20-23)32-21-28(24-10-4-5-11-24)34-26-13-7-6-12-25(26)16-17-31(34)36(32)3;1-4(6)3-5(2)7;/h6-9,12-17,19,21-22,24H,3-5,10-11,18H2,1-2H3;3,6H,1-2H3;/q-1;;/b;4-3-;.
What are the key properties of 1-cyclopentyl-4-methanidyl-3-[2-(2-methylpropyl)-3H-dibenzofuran-3-id-4-yl]benzo[f]quinolin-4-ium;(Z)-4-hydroxypent-3-en-2-one;iridium?
1-cyclopentyl-4-methanidyl-3-[2-(2-methylpropyl)-3H-dibenzofuran-3-id-4-yl]benzo[f]quinolin-4-ium;(Z)-4-hydroxypent-3-en-2-one;iridium has a molecular weight of 774.98 g/mol, XLogP of 10.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-4-methanidyl-3-[2-(2-methylpropyl)-3H-dibenzofuran-3-id-4-yl]benzo[f]quinolin-4-ium;(Z)-4-hydroxypent-3-en-2-one;iridium is sourced from PubChem (CID 156677654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).