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

C45H50IrNO2S- — CID 156677740

IUPAC1-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
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.[CH2-][n+]1c(-c2[c-]c(C)cc3c2sc2ccccc23)cc(C2CCCC2)c2c3ccccc3ccc21.[Ir]
InChIInChI=1S/C32H26NS.C13H24O2.Ir/c1-20-17-26-24-13-7-8-14-30(24)34-32(26)27(18-20)29-19-25(21-9-3-4-10-21)31-23-12-6-5-11-22(23)15-16-28(31)33(29)2;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h5-8,11-17,19,21H,2-4,9-10H2,1H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyQOPKMEALOYHFMN-DZTQYQPZSA-N
MW861.18 g/mol
LogP12.59
Rot. Bonds9

About 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

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 (PubChem CID 156677740) has the molecular formula C45H50IrNO2S- and a molecular weight of 861.18 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID156677740
Molecular FormulaC45H50IrNO2S-
Molecular Weight861.18 g/mol
Exact Mass861.32
IUPAC Name1-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
SMILESCCC(CC)C(=O)/C=C(\O)C(CC)CC.[CH2-][n+]1c(-c2[c-]c(C)cc3c2sc2ccccc23)cc(C2CCCC2)c2c3ccccc3ccc21.[Ir]
InChIInChI=1S/C32H26NS.C13H24O2.Ir/c1-20-17-26-24-13-7-8-14-30(24)34-32(26)27(18-20)29-19-25(21-9-3-4-10-21)31-23-12-6-5-11-22(23)15-16-28(31)33(29)2;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h5-8,11-17,19,21H,2-4,9-10H2,1H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;
InChIKeyQOPKMEALOYHFMN-DZTQYQPZSA-N
XLogP12.59
TPSA41.18 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500861.18
LogP ≤ 512.59
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-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-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
(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
bis(3,7-diethyl-6-hydroxynon-5-en-4-one);bis(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)benzo[f]quinolin-4-ium-1-yl]-trimethylgermane;[4-methanidyl-3-(2-methyl-3H-dibenzothiophen-3-id-4-yl)benzo[f]quinolin-4-ium-1-yl]-trimethylsilane;4-methanidyl-3-(2-methyl-3H-dibenzothiophen-3-id-4-yl)-1-phenylbenzo[f]quinolin-4-ium
CID 157088425
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
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-(2-methylpropyl)-3H-dibenzofuran-3-id-4-yl]benzo[f]quinolin-4-ium;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 156677654
[3-(4-cyclopentyl-5,7-dimethylquinolin-2-yl)-4H-naphthalen-4-id-1-yl]methyl-trimethylsilane;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 170932188
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;6-(1H-naphthalen-1-id-2-yl)-[1]benzothiolo[3,2-c]quinoline
CID 167354957
2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-4-(4,4-dimethylcyclohexyl)-5,7-dimethylquinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 153484590
4-cyclohexyl-2-(5,7-dimethyl-4-propan-2-yl-1H-naphthalen-1-id-2-yl)quinoline;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 171746669
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;2-(5H-naphtho[1,2-b][1]benzothiol-5-id-6-yl)-1,3-benzoxazole
CID 176584116

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(CC)C(=O)/C=C(\O)C(CC)CC.[CH2-][n+]1c(-c2[c-]c(C)cc3c2sc2ccccc23)cc(C2CCCC2)c2c3ccccc3ccc21.[Ir].
What is the InChIKey of 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?
The InChIKey is QOPKMEALOYHFMN-DZTQYQPZSA-N. The full InChI is InChI=1S/C32H26NS.C13H24O2.Ir/c1-20-17-26-24-13-7-8-14-30(24)34-32(26)27(18-20)29-19-25(21-9-3-4-10-21)31-23-12-6-5-11-22(23)15-16-28(31)33(29)2;1-5-10(6-2)12(14)9-13(15)11(7-3)8-4;/h5-8,11-17,19,21H,2-4,9-10H2,1H3;9-11,14H,5-8H2,1-4H3;/q-1;;/b;12-9-;.
What are the key properties of 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?
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 has a molecular weight of 861.18 g/mol, XLogP of 12.59, 9 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-methyl-3H-dibenzothiophen-3-id-4-yl)benzo[f]quinolin-4-ium;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium is sourced from PubChem (CID 156677740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).